Detailed information for compound 441010

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 468.564 | Formula: C26H33FN4O3
  • H donors: 4 H acceptors: 5 LogP: 2.64 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC[C@@H](C[C@@H]([C@@H](NC(=O)c1cnc2c(n1)cccc2)Cc1cccc(c1)F)O)CCC(O)(C)C
  • InChi: 1S/C26H33FN4O3/c1-26(2,34)11-10-18(15-28)14-24(32)22(13-17-6-5-7-19(27)12-17)31-25(33)23-16-29-20-8-3-4-9-21(20)30-23/h3-9,12,16,18,22,24,32,34H,10-11,13-15,28H2,1-2H3,(H,31,33)/t18-,22+,24+/m1/s1
  • InChiKey: CDMIHUXRKUKJQL-OUOWLKGYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens chemokine (C-C motif) receptor 1 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
Brugia malayi hypothetical protein chemokine (C-C motif) receptor 1 355 aa 289 aa 21.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0776 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Schistosoma mansoni BC026374 protein (S09 family) 0.0034 0.0776 0.0662
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0034 0.0776 1
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.469 0.7033
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0047 0.1213 0.1178
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0034 0.0776 1
Echinococcus granulosus GPCR family 2 0.0047 0.1213 0.1178
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0198 0.0792
Echinococcus granulosus dna polymerase kappa 0.0043 0.1081 0.1046
Entamoeba histolytica Ran family GTPase 0.0021 0.0317 0.2293
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0122 0.0052
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.08 0.0764
Loa Loa (eye worm) hypothetical protein 0.0101 0.3085 0.3069
Plasmodium vivax SET domain protein, putative 0.0029 0.0609 0.3738
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0201 0.6559 0.6516
Onchocerca volvulus 0.0034 0.0776 0.0373
Entamoeba histolytica hypothetical protein 0.0023 0.039 0.3151
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1825 0.1724
Trichomonas vaginalis set domain proteins, putative 0.0232 0.7603 1
Brugia malayi RNA, U transporter 1 0.008 0.237 0.3488
Loa Loa (eye worm) hypothetical protein 0.0201 0.6559 0.6551
Plasmodium vivax importin-beta 2, putative 0.0028 0.0574 0.3298
Echinococcus multilocularis snurportin 1 0.0301 1 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0034 0.0776 0.0739
Loa Loa (eye worm) hypothetical protein 0.0047 0.1213 0.1193
Echinococcus granulosus importin subunit beta 1 0.0028 0.0574 0.0537
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0609 0.0493
Brugia malayi Latrophilin receptor protein 2 0.0047 0.1213 0.1719
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0574 0.5235
Schistosoma mansoni hypothetical protein 0.0047 0.1213 0.1105
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Brugia malayi hypothetical protein 0.0035 0.08 0.1088
Brugia malayi Importin beta-1 subunit 0.0028 0.0574 0.0743
Loa Loa (eye worm) hypothetical protein 0.0026 0.0511 0.0489
Brugia malayi Carboxylesterase family protein 0.0201 0.6559 0.9889
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0609 0.5548
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0511 0.0489
Loa Loa (eye worm) RNA binding protein 0.0064 0.1825 0.1806
Echinococcus granulosus lamin 0.0026 0.0511 0.0473
Loa Loa (eye worm) mucolipin 1 0.0063 0.1776 0.1757
Leishmania major DNA polymerase kappa, putative 0.0022 0.036 0.8882
Echinococcus granulosus mucolipin 3 0.0063 0.1776 0.1743
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0198 0.0792
Leishmania major importin beta-1 subunit, putative 0.0023 0.039 1
Echinococcus granulosus para nitrobenzyl esterase 0.0034 0.0776 0.0739
Loa Loa (eye worm) hypothetical protein 0.0015 0.0122 0.0099
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0204 0.6632 0.6624
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.1097 1
Echinococcus granulosus intermediate filament protein 0.0026 0.0511 0.0473
Loa Loa (eye worm) acetylcholinesterase 1 0.0201 0.6559 0.6551
Loa Loa (eye worm) hypothetical protein 0.0032 0.0721 0.07
Loa Loa (eye worm) hypothetical protein 0.0201 0.6559 0.6551
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.469 0.4669
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.039 0.2793
Schistosoma mansoni hypothetical protein 0.0035 0.08 0.0687
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0609 0.0493
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0148 0.4698 0.4686
Trichomonas vaginalis importin beta-1, putative 0.0023 0.039 0.01
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0015 0.0122 0.0083
Loa Loa (eye worm) hypothetical protein 0.0148 0.4698 0.4686
Loa Loa (eye worm) hypothetical protein 0.0029 0.0609 0.0587
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.4547 0.4526
Loa Loa (eye worm) hypothetical protein 0.0026 0.0494 0.0473
Schistosoma mansoni lamin 0.0026 0.0511 0.0394
Echinococcus granulosus neuroligin 0.0034 0.0776 0.0739
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0609 0.0571
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0574 0.0537
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.1097 1
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0972 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0317 0.2033
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.039 0.01
Echinococcus granulosus carboxylesterase 5A 0.0201 0.6559 0.6545
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0511 0.0646
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1825 0.1806
Brugia malayi Pre-SET motif family protein 0.0029 0.0609 0.0795
Echinococcus multilocularis BC026374 protein (S09 family) 0.0034 0.0776 0.0739
Loa Loa (eye worm) acetyltransferase 0.0147 0.469 0.4678
Entamoeba histolytica hypothetical protein 0.0035 0.08 0.7978
Loa Loa (eye worm) carboxylesterase 0.0034 0.0776 0.0754
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0088 0.0065
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1825 0.2654
Brugia malayi Carboxylesterase family protein 0.0201 0.6559 0.9889
Brugia malayi Carboxylesterase family protein 0.0034 0.0776 0.1051
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0301 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0022 0.036 0.364
Onchocerca volvulus 0.0034 0.0776 0.0373
Brugia malayi hypothetical protein 0.0034 0.0776 0.1051
Schistosoma mansoni neuroligin 3 (S09 family) 0.0034 0.0776 0.0662
Echinococcus multilocularis para nitrobenzyl esterase 0.0034 0.0776 0.0739
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Echinococcus multilocularis lamin dm0 0.0026 0.0511 0.0473
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1825 0.1806
Entamoeba histolytica hypothetical protein 0.0035 0.08 0.7978
Schistosoma mansoni importin beta-1 0.0028 0.0574 0.0458
Brugia malayi latrophilin 2 splice variant baaae 0.0101 0.3085 0.458
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0776 0.0662
Brugia malayi intermediate filament protein 0.0026 0.0511 0.0646
Onchocerca volvulus 0.0148 0.4705 0.5914
Schistosoma mansoni lamin 0.0026 0.0511 0.0394
Trypanosoma brucei DNA polymerase IV, putative 0.0036 0.0843 0.7519
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0043 0.1081 0.1049
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.1081 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0015 0.0122 0.0083
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0047 0.1213 0.1178
Schistosoma mansoni hypothetical protein 0.0047 0.1213 0.1105
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.0317 0.2033
Brugia malayi Carboxylesterase family protein 0.0034 0.0776 0.1051
Onchocerca volvulus 0.0034 0.0776 0.0373
Brugia malayi Carboxylesterase family protein 0.0034 0.0776 0.1051
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0034 0.0776 0.0739
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Loa Loa (eye worm) hypothetical protein 0.0028 0.0574 0.0552
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.039 0.01
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.08 0.0764
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0317 0.0278
Brugia malayi RNA binding protein 0.0064 0.1825 0.2654
Echinococcus multilocularis neuroligin 0.0034 0.0776 0.0739
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.0317 0.035
Loa Loa (eye worm) hypothetical protein 0.0013 0.004 0.0017
Brugia malayi Coelomocyte uptake defective protein 5 0.0063 0.1776 0.2579
Trypanosoma brucei DNA polymerase kappa, putative 0.0017 0.0198 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0721 0.6246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0148 0.4698 0.7045
Brugia malayi hypothetical protein 0.0148 0.4705 0.7056
Onchocerca volvulus 0.0029 0.0609 0.0137
Echinococcus multilocularis acetylcholinesterase 0.0201 0.6559 0.6545
Mycobacterium ulcerans DNA polymerase IV 0.0043 0.1081 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.0511 0.0394
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0021 0.0317 0.289
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Echinococcus multilocularis GPCR, family 2 0.0047 0.1213 0.1178
Echinococcus granulosus tar DNA binding protein 0.0064 0.1825 0.1792
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0609 0.0493
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Trypanosoma brucei DNA polymerase kappa, putative 0.0022 0.036 0.2481
Echinococcus granulosus acetylcholinesterase 0.0201 0.6559 0.6545
Entamoeba histolytica hypothetical protein 0.0035 0.08 0.7978
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Echinococcus multilocularis dna polymerase kappa 0.0043 0.1081 0.1046
Brugia malayi Calcitonin receptor-like protein seb-1 0.0148 0.4698 0.7045
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0609 0.0571
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0034 0.0776 0.063
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1825 0.1792
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0317 0.0278
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.1081 1
Schistosoma mansoni ran 0.0021 0.0317 0.0197
Echinococcus multilocularis dna polymerase eta 0.0015 0.0122 0.0083
Schistosoma mansoni hypothetical protein 0.0301 1 1
Schistosoma mansoni hypothetical protein 0.0047 0.1213 0.1105
Brugia malayi Pre-SET motif family protein 0.0204 0.6632 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.4705 0.4693
Schistosoma mansoni mucolipin 0.0058 0.1594 0.149
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.1081 1
Echinococcus granulosus acetylcholinesterase 0.0201 0.6559 0.6545
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0574 0.4714
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.0317 0.2033
Loa Loa (eye worm) hypothetical protein 0.0034 0.0776 0.0754
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.0972 1
Echinococcus multilocularis musashi 0.0026 0.0511 0.0473
Loa Loa (eye worm) carboxylesterase 0.0201 0.6559 0.6551
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0317 0.0295
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0776 0.0662
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0511 0.0489
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0047 0.1213 0.1719
Schistosoma mansoni acetylcholinesterase 0.0034 0.0776 0.0662
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1825 0.1724
Plasmodium falciparum importin beta, putative 0.0028 0.0574 0.3926
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.1081 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0047 0.1213 0.1178
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0609 0.0493
Loa Loa (eye worm) carboxylesterase 0.0034 0.0776 0.0754
Trypanosoma brucei unspecified product 0.0036 0.0843 0.7519
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0015 0.0122 0.0099
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.1097 0.1061
Echinococcus granulosus BC026374 protein S09 family 0.0034 0.0776 0.0739
Trichomonas vaginalis spcc417.12 protein, putative 0.0034 0.0776 0.063
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.08 0.0687
Schistosoma mansoni ran 0.0021 0.0317 0.0197
Brugia malayi Carboxylesterase family protein 0.0034 0.0776 0.1051
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0574 0.4714
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0571 0.0534
Schistosoma mansoni hypothetical protein 0.0047 0.1213 0.1105
Echinococcus multilocularis mucolipin 3 0.0063 0.1776 0.1743
Giardia lamblia DINP protein human, muc B family 0.0022 0.036 0.0656
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.1097 0.107
Entamoeba histolytica hypothetical protein 0.0035 0.08 0.7978
Brugia malayi polk-prov protein 0.0032 0.0721 0.0967
Echinococcus granulosus dna polymerase eta 0.0015 0.0122 0.0083
Schistosoma mansoni hypothetical protein 0.0101 0.3085 0.3
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.1097 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.1081 1
Onchocerca volvulus 0.0034 0.0776 0.0373
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1825 0.1724
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0034 0.0776 0.0662
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.1081 1
Brugia malayi TAR-binding protein 0.0064 0.1825 0.2654
Onchocerca volvulus 0.0232 0.7603 1
Leishmania major GTP-binding protein, putative 0.0021 0.0317 0.7277
Echinococcus multilocularis acetylcholinesterase 0.0201 0.6559 0.6545
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0047 0.1213 0.1178
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1825 0.1724
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.1097 0.107
Loa Loa (eye worm) latrophilin receptor protein 2 0.0047 0.1213 0.1193
Brugia malayi ImpB/MucB/SamB family protein 0.0015 0.0122 0.0052
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1825 0.1724
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.1081 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0043 0.1081 0.1049
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0972 1
Echinococcus granulosus lamin dm0 0.0026 0.0511 0.0473
Schistosoma mansoni gliotactin 0.0034 0.0776 0.0662
Echinococcus multilocularis lamin 0.0026 0.0511 0.0473
Schistosoma mansoni mucolipin 0.0063 0.1776 0.1674
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0022 0.036 0.8882
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.469 0.4625
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.0721 0.6246
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0609 0.0571
Onchocerca volvulus 0.0034 0.0776 0.0373
Echinococcus multilocularis carboxylesterase 5A 0.0201 0.6559 0.6545
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.1081 1

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 5 ml/min.kg Metabolic stability in human liver microsomes ChEMBL. 17383873
CL (ADMET) = 11 ml/min.kg Metabolic stability in dog liver microsomes ChEMBL. 17383873
CL (ADMET) = 13 ml/min.kg Plasma clearance in iv dosed dog ChEMBL. 17383873
CL (ADMET) = 17 ml/min.kg Plasma clearance in monkey ChEMBL. 17383873
CL (ADMET) = 20 ml/min.kg Metabolic stability in monkey liver microsomes ChEMBL. 17383873
CL (ADMET) = 38 ml/min.kg Metabolic stability in rat liver microsomes ChEMBL. 17383873
F (ADMET) = 10 % Bioavailability in monkey ChEMBL. 17383873
F (ADMET) = 48 % Bioavailability in dog ChEMBL. 17383873
IC50 (functional) = 0.066 uM Activity at CCL3 by chemotaxis asssay ChEMBL. 17383873
IC50 (binding) = 0.48 uM Binding Affinity at CCL3 ChEMBL. 17383873
IC50 (binding) = 0.48 uM Binding Affinity at CCL3 ChEMBL. 17383873
t1/2 (ADMET) = 0.9 hr Half life in monkey ChEMBL. 17383873
t1/2 (ADMET) = 1.5 hr Half life in dog ChEMBL. 17383873
Vdss (ADMET) = 1.1 L/Kg Volume of distribution at steady state in monkey ChEMBL. 17383873
Vdss (ADMET) = 1.2 L/Kg Volume of distribution at steady state in dog ChEMBL. 17383873

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.