Detailed information for compound 406598

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1982.39 | Formula: C87H140N34O16S2
  • H donors: 31 H acceptors: 16 LogP: -6.78 Rotable bonds: 52
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1/C=C\[C@H](C)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(CCCNC(=O)N)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CCCN=C(N)N)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)N)CCCN=C(N)N)C(=O)N[C@H](C(=O)N)CCCN=C(N)N
  • InChi: 1S/C87H140N34O16S2/c1-48-24-29-52(14-4-6-34-88)110-72(127)59(18-5-7-35-89)113-73(128)61(21-11-39-106-85(98)99)116-78(133)65(43-50-27-32-54(123)33-28-50)118-81(136)68(121-79(134)66(44-51-45-109-57-17-3-2-15-55(51)57)119-75(130)60(20-10-38-105-84(96)97)112-71(126)56(90)16-8-36-103-82(92)93)47-139-138-46-67(80(135)111-58(69(91)124)19-9-37-104-83(94)95)120-76(131)63(23-13-41-108-87(102)137)114-74(129)62(22-12-40-107-86(100)101)115-77(132)64(117-70(48)125)42-49-25-30-53(122)31-26-49/h2-3,15,17,24-33,45,48,52,56,58-68,109,122-123H,4-14,16,18-23,34-44,46-47,88-90H2,1H3,(H2,91,124)(H,110,127)(H,111,135)(H,112,126)(H,113,128)(H,114,129)(H,115,132)(H,116,133)(H,117,125)(H,118,136)(H,119,130)(H,120,131)(H,121,134)(H4,92,93,103)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H3,102,108,137)/b29-24-/t48-,52+,56-,58-,59-,60-,61+,62+,63?,64-,65-,66-,67-,68-/m0/s1
  • InChiKey: YMFZFWOWUFQXAV-IZCDMIGXSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-X-C motif) receptor 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis G-protein coupled receptor, putative chemokine (C-X-C motif) receptor 4 356 aa 332 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0331 0.2454 0.6236
Schistosoma mansoni hypothetical protein 0.0083 0.0502 0.3987
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0016 0.0008
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0016 0.0008
Echinococcus granulosus lysine specific demethylase 5A 0.0036 0.0135 0.1095
Echinococcus multilocularis PHD finger protein rhinoceros 0.0028 0.0074 0.0595
Mycobacterium tuberculosis Probable conserved lipoprotein 0.004 0.0162 0.0639
Echinococcus multilocularis mitogen activated protein kinase 0.0053 0.0267 0.2157
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Onchocerca volvulus 0.004 0.0162 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0083 0.0502 0.4059
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0053 0.0267 0.0579
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0053 0.0267 0.0285
Loa Loa (eye worm) hypothetical protein 0.1288 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0844 0.0837
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0016 0.0129
Loa Loa (eye worm) hypothetical protein 0.0083 0.0502 0.0494
Schistosoma mansoni hypothetical protein 0.0028 0.0074 0.0584
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0053 0.0267 0.0285
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0016 0.0127
Echinococcus multilocularis thyroid hormone receptor alpha 0.0159 0.1102 0.8911
Brugia malayi beta-lactamase family protein 0.004 0.0162 0.0146
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.1082 0.2731
Brugia malayi Latrophilin receptor protein 2 0.0083 0.0502 0.0487
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0053 0.0267 0.9842
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0046 0.0216 0.0147
Echinococcus granulosus PHD finger protein rhinoceros 0.0028 0.0074 0.0595
Onchocerca volvulus 0.004 0.0162 1
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0028 0.0074 0.0584
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0053 0.0267 0.0259
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0016 0.0127
Schistosoma mansoni thyroid hormone receptor 0.0159 0.1102 0.8752
Leishmania major hypothetical protein, conserved 0.004 0.0162 0.0303
Echinococcus multilocularis peregrin 0.0031 0.0092 0.0742
Toxoplasma gondii ABC1 family protein 0.004 0.0162 0.4506
Loa Loa (eye worm) hypothetical protein 0.0037 0.0144 0.0136
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.0308 0.2493
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0083 0.0502 0.4059
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0021 0.0016 0.0127
Loa Loa (eye worm) hypothetical protein 0.0262 0.1911 0.1905
Mycobacterium tuberculosis Conserved protein 0.004 0.0162 0.0639
Schistosoma mansoni hypothetical protein 0.0176 0.1236 0.9822
Loa Loa (eye worm) hypothetical protein 0.004 0.0163 0.0155
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0016 0.0008
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0023 0.0184
Onchocerca volvulus Alhambra homolog 0.0028 0.0074 0.3944
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0331 0.2454 0.6236
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0156 0.1082 0.2504
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0083 0.0502 0.0487
Mycobacterium leprae Probable lipase LipE 0.004 0.0162 1
Brugia malayi jmjC domain containing protein 0.0093 0.0583 0.0568
Brugia malayi MH2 domain containing protein 0.0126 0.0844 0.083
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0047 0.0031
Loa Loa (eye worm) hypothetical protein 0.0028 0.0074 0.0066
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0216 0.0147
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0016 0.0129
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0016 0.0129
Schistosoma mansoni hypothetical protein 0.0176 0.1236 0.9822
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0138 0.0935 0.7565
Loa Loa (eye worm) hypothetical protein 0.0069 0.0393 0.0385
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0262 0.1911 0.1898
Schistosoma mansoni serine/threonine protein kinase 0.0053 0.0267 0.2118
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0047 0.0031
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0126 0.1019
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0506 0.3838 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0126 0.1001
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0016 0.0129
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0138 0.0935 0.7565
Onchocerca volvulus 0.0025 0.0047 0.2135
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0121 0.0976
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0016 0.0008
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0162 0.131
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0016 0.0129
Brugia malayi AMP-binding enzyme family protein 0.0025 0.0047 0.0031
Loa Loa (eye worm) beta-lactamase 0.004 0.0162 0.0154
Entamoeba histolytica hypothetical protein 0.0035 0.0126 1
Brugia malayi MAP kinase sur-1 0.0053 0.0267 0.0251
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.1288 1 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0046 0.0216 0.0147
Echinococcus granulosus mitogen activated protein kinase 0.0053 0.0267 0.2157
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0093 0.0583 0.4716
Schistosoma mansoni hypothetical protein 0.0083 0.0502 0.3987
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0267 0.0285
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0021 0.0016 0.0129
Loa Loa (eye worm) jmjC domain-containing protein 0.0036 0.0135 0.0127
Leishmania major mitochondrial DNA polymerase beta 0.0331 0.2454 0.635
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0506 0.3838 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0267 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.0039
Leishmania major malonyl-coa decarboxylase-like protein 0.0506 0.3838 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Schistosoma mansoni hypothetical protein 0.0035 0.0126 0.1001
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0083 0.0502 0.4059
Loa Loa (eye worm) hypothetical protein 0.0042 0.0177 0.0169
Entamoeba histolytica hypothetical protein 0.0035 0.0126 1
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0053 0.0267 0.0285
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0016 0.0127
Mycobacterium tuberculosis Probable lipase LipD 0.004 0.0162 0.0639
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0262 0.1911 0.1905
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0162 0.0146
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.0039
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Echinococcus multilocularis GPCR, family 2 0.0083 0.0502 0.4059
Trypanosoma brucei protein kinase, putative 0.0053 0.0267 0.0285
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0016 0.0129
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0844 0.0837
Schistosoma mansoni hypothetical protein 0.0179 0.1259 1
Giardia lamblia Kinase, CMGC MAPK 0.0053 0.0267 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0126 0.1016
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.004 0.0162 0.0977
Echinococcus granulosus FTZ F1 alpha 0.0021 0.0016 0.0129
Echinococcus granulosus geminin 0.0176 0.1236 1
Echinococcus granulosus GPCR family 2 0.0083 0.0502 0.4059
Brugia malayi jmjC domain containing protein 0.0036 0.0135 0.012
Schistosoma mansoni jumonji domain containing protein 0.0074 0.0432 0.3434
Mycobacterium tuberculosis Conserved protein 0.004 0.0162 0.0639
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0156 0.1082 0.2504
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0126 0.1016
Plasmodium vivax hypothetical protein, conserved 0.004 0.0162 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.004 0.0162 0.0639
Mycobacterium tuberculosis Conserved hypothetical protein 0.0174 0.1222 0.6532
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0053 0.0267 0.0579
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Mycobacterium tuberculosis Probable lipase LipE 0.004 0.0162 0.0639
Mycobacterium ulcerans lipase LipD 0.004 0.0162 0.0977
Echinococcus multilocularis mitogen activated protein kinase 3 0.0053 0.0267 0.2157
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0023 0.0184
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0016 0.0127
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0016 0.0008
Brugia malayi latrophilin 2 splice variant baaae 0.0179 0.1259 0.1245
Schistosoma mansoni coup transcription factor 0.0021 0.0016 0.0127
Entamoeba histolytica hypothetical protein 0.0035 0.0126 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0162 0.1287
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.004 0.0162 0.0639
Mycobacterium ulcerans esterase/lipase LipP 0.004 0.0162 0.0977
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0162 0.1287
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Brugia malayi Calcitonin receptor-like protein seb-1 0.0262 0.1911 0.1898
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0161 0.1304
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Echinococcus multilocularis FTZ F1 alpha 0.0021 0.0016 0.0129
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0135 0.1075
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0021 0.0016 0.0129
Brugia malayi hypothetical protein 0.0035 0.0126 0.011
Brugia malayi PHD-finger family protein 0.0024 0.0041 0.0025
Schistosoma mansoni hypothetical protein 0.0138 0.0935 0.743
Loa Loa (eye worm) hypothetical protein 0.0049 0.0234 0.0226
Plasmodium falciparum phd finger protein, putative 0.0028 0.0074 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0312 0.0304
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0016 0.0127
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0016 0.0129
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0162 0.0154
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0016 0.0127
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0126 0.1019
Mycobacterium tuberculosis Conserved protein 0.004 0.0162 0.0639
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0083 0.0502 0.4059
Brugia malayi beta-lactamase family protein 0.004 0.0162 0.0146
Mycobacterium tuberculosis Probable hydrolase 0.004 0.0162 0.0639
Brugia malayi Bromodomain containing protein 0.0031 0.0092 0.0076
Mycobacterium ulcerans beta-lactamase 0.004 0.0162 0.0977
Mycobacterium tuberculosis Probable esterase LipL 0.004 0.0162 0.0639
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0016 0.0008
Schistosoma mansoni hypothetical protein 0.0083 0.0502 0.3987
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0016 0.0129
Mycobacterium ulcerans hypothetical protein 0.004 0.0162 0.0977
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0016 0.0129
Echinococcus multilocularis geminin 0.0176 0.1236 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0267 1
Schistosoma mansoni hypothetical protein 0.0083 0.0502 0.3987
Echinococcus granulosus mitogen activated protein kinase 3 0.0053 0.0267 0.2157
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0331 0.2454 0.6236
Schistosoma mansoni jumonji/arid domain-containing protein 0.0036 0.0135 0.1075
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0016 0.0127
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0016 0.0129
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0046 0.0216 0.0147
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0053 0.0267 0.0285
Loa Loa (eye worm) hypothetical protein 0.004 0.0162 0.0154
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0016 0.0129
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0016 0.0008
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0506 0.3838 1
Brugia malayi Bromodomain containing protein 0.0037 0.0144 0.0128
Brugia malayi Bromodomain containing protein 0.0073 0.0426 0.041
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.1845 1
Entamoeba histolytica hypothetical protein 0.0035 0.0126 1
Schistosoma mansoni thyroid hormone receptor 0.0159 0.1102 0.8752
Loa Loa (eye worm) PHD-finger family protein 0.0028 0.0074 0.0066
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0016 0.0127
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.0308 0.2493
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0016 0.0129
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0093 0.0583 0.4716
Loa Loa (eye worm) hypothetical protein 0.0021 0.0016 0.0008
Loa Loa (eye worm) hypothetical protein 0.0179 0.1259 0.1252
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0162 0.131
Onchocerca volvulus 0.004 0.0162 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0267 1
Trichomonas vaginalis CMGC family protein kinase 0.0053 0.0267 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0016 0.0127
Schistosoma mansoni bromodomain containing protein 0.0062 0.0336 0.2667
Brugia malayi beta-lactamase 0.004 0.0162 0.0146
Echinococcus granulosus peregrin 0.0031 0.0092 0.0742
Schistosoma mansoni hypothetical protein 0.002 0.0008 0.0064
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0057 0.0296 0.0365
Loa Loa (eye worm) hypothetical protein 0.0025 0.0047 0.0039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0016 0.0008
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0016 0.0129
Toxoplasma gondii hypothetical protein 0.0053 0.027 1
Mycobacterium ulcerans hypothetical protein 0.0174 0.1222 1
Brugia malayi PHD-finger family protein 0.0028 0.0074 0.0058
Loa Loa (eye worm) latrophilin receptor protein 2 0.0083 0.0502 0.0494
Mycobacterium leprae conserved hypothetical protein 0.004 0.0162 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0023 0.0181
Echinococcus granulosus jumonji domain containing protein 0.004 0.0161 0.1304

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 56 uM Cytotoxicity of the compound was determined based on the reduction of the viability of mock-infected MT-4 cells using the MTT method ChEMBL. 11958995
CC50 (functional) = 56 uM Cytotoxicity of the compound was determined based on the reduction of the viability of mock-infected MT-4 cells using the MTT method ChEMBL. 11958995
CC50 (functional) = 58 uM Cytotoxicity of the compound was determined based on the reduction of the viability of mock-infected MT-4 cells using the MTT method ChEMBL. 11958995
CC50 (functional) = 58 uM Cytotoxicity of the compound was determined based on the reduction of the viability of mock-infected MT-4 cells using the MTT method ChEMBL. 11958995
EC50 (functional) = 2.9 uM Anti-HIV activity of the compound was determined based on the protection against HIV-induced cytopathogenicity in MT-4 cells using MTT method ChEMBL. 11958995
EC50 (functional) = 2.9 uM Anti-HIV activity of the compound was determined based on the protection against HIV-induced cytopathogenicity in MT-4 cells using MTT method ChEMBL. 11958995
EC50 (functional) = 3.7 uM Anti-HIV activity of the compound was determined based on the protection against HIV-induced cytopathogenicity in MT-4 cells using MTT method ChEMBL. 11958995
EC50 (functional) = 3.7 uM Anti-HIV activity of the compound was determined based on the protection against HIV-induced cytopathogenicity in MT-4 cells using MTT method ChEMBL. 11958995
IC50 (binding) uM Inhibitory activity of the compound was determined based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4; N.T. means not tested ChEMBL. 11958995
IC50 (binding) 0 uM Inhibitory activity of the compound was determined based on the inhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4; N.T. means not tested ChEMBL. 11958995
IC50 (binding) = 5 uM Inhibitory activity of the compound was determined based on theinhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4 ChEMBL. 11958995
IC50 (binding) = 5 uM Inhibitory activity of the compound was determined based on theinhibition of [Ca2+] mobilization induced by human SDF-1alpha stimulation through CXCR4 ChEMBL. 11958995
SI (functional) = 15000 Selectivity index (SI) is determined as the ratio of CC50/EC50 ChEMBL. 11958995
SI (functional) = 20000 Selectivity index (SI) is determined as the ratio of CC50/EC50 ChEMBL. 11958995

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 11958995

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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