Detailed information for compound 1121967

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 550.393 | Formula: C27H21Cl2N5O4
  • H donors: 1 H acceptors: 6 LogP: 4.21 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#Cc1ccc(cc1)[C@@H]1CN(C[C@]21N(C)C(=O)N(C2=O)c1cc(Cl)cc(c1)Cl)c1ncc(c(c1)C)C(=O)O
  • InChi: 1S/C27H21Cl2N5O4/c1-15-7-23(31-12-21(15)24(35)36)33-13-22(17-5-3-16(11-30)4-6-17)27(14-33)25(37)34(26(38)32(27)2)20-9-18(28)8-19(29)10-20/h3-10,12,22H,13-14H2,1-2H3,(H,35,36)/t22-,27+/m0/s1
  • InChiKey: NYIQRNXFPZZFNO-WXVAWEFUSA-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 integrin, alpha L (antigen CD11A (p180), lymphocyte function-associated antigen 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0152
Schistosoma mansoni integrin alpha-ps 0.0034 0.0189 0.0189
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.083 0.083
Trichomonas vaginalis set domain proteins, putative 0.0269 0.3738 0.9791
Brugia malayi glutaminase DH11.1 0.0274 0.3815 1
Schistosoma mansoni hypothetical protein 0.0077 0.083 0.083
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.1394 0.3424
Entamoeba histolytica Ran family GTPase 0.0047 0.0378 0.1948
Plasmodium vivax SET domain protein, putative 0.0034 0.0179 0.0927
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0204 0.0193
Schistosoma mansoni tar DNA-binding protein 0.0199 0.2678 0.2678
Loa Loa (eye worm) hypothetical protein 0.0064 0.0634 0.0634
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0052 0.0455 0.0426
Brugia malayi hypothetical protein 0.0077 0.083 0.2032
Schistosoma mansoni bromodomain containing protein 0.0068 0.0691 0.0691
Leishmania major importin beta-1 subunit, putative 0.0052 0.0451 0.2076
Loa Loa (eye worm) hypothetical protein 0.0069 0.0717 0.0717
Trypanosoma cruzi importin beta-1 subunit, putative 0.0052 0.0451 0.2076
Echinococcus granulosus integrin alpha ps 0.0032 0.0147 0.0117
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0114 0.1394 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0812 0.0812
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0204 0.1419
Toxoplasma gondii ABC1 family protein 0.0035 0.0204 0.1419
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0236 0.3244 0.3244
Brugia malayi Bromodomain containing protein 0.0041 0.0286 0.0579
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0047 0.0378 0.1467
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0152 0.0122
Echinococcus granulosus tar DNA binding protein 0.0199 0.2678 0.2655
Trichomonas vaginalis esterase, putative 0.0035 0.0204 0.0193
Plasmodium falciparum importin beta, putative 0.0064 0.0634 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0204 0.0204
Loa Loa (eye worm) integrin alpha pat-2 0.0146 0.1883 0.1883
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0112 0.136 0.3447
Leishmania major GTP-binding protein, putative 0.0047 0.0378 0.1467
Brugia malayi beta-lactamase 0.0035 0.0204 0.0359
Schistosoma mansoni hypothetical protein 0.0069 0.0717 0.0717
Brugia malayi beta-lactamase family protein 0.0035 0.0204 0.0359
Brugia malayi Pre-SET motif family protein 0.0034 0.0179 0.0293
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.1394 0.3424
Loa Loa (eye worm) hypothetical protein 0.005 0.0416 0.0416
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0052 0.0451 0.0864
Schistosoma mansoni glutaminase 0.0274 0.3815 0.3815
Schistosoma mansoni integrin alpha 0.0066 0.067 0.067
Brugia malayi phosphofructokinase 0.0114 0.1394 0.3535
Entamoeba histolytica hypothetical protein 0.0052 0.0451 0.2523
Onchocerca volvulus 0.0035 0.0204 0.0069
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0152
Schistosoma mansoni hypothetical protein 0.0351 0.4983 0.4983
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0204 0.0193
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.3103 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0059 0.0558 0.0529
Mycobacterium ulcerans 6-phosphofructokinase 0.0114 0.1394 0.3295
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.036 0.033
Echinococcus granulosus integrin alpha 3 0.0032 0.0147 0.0117
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0047 0.0378 0.0378
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0152 0.0122
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0204 0.0193
Loa Loa (eye worm) hypothetical protein 0.0101 0.1203 0.1203
Echinococcus multilocularis integrin alpha ps 0.0066 0.067 0.0641
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0152
Echinococcus granulosus GTP binding nuclear protein Ran 0.0047 0.0378 0.0348
Echinococcus granulosus tumor protein p63 0.0338 0.4795 0.4779
Trichomonas vaginalis glutaminase, putative 0.0274 0.3815 1
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.1394 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0064 0.0634 0.3615
Toxoplasma gondii HEAT repeat-containing protein 0.0064 0.0634 1
Schistosoma mansoni hypothetical protein 0.0032 0.0152 0.0152
Echinococcus multilocularis snurportin 1 0.0681 1 1
Trichomonas vaginalis importin beta-1, putative 0.0052 0.0451 0.0864
Leishmania major ATP-dependent phosphofructokinase 0.0114 0.1394 1
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0047 0.0378 0.1467
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0047 0.0378 0.4901
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0204 0.0173
Schistosoma mansoni hypothetical protein 0.0681 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0455 0.0455
Echinococcus multilocularis importin subunit beta 1 0.0064 0.0634 0.0605
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0204 0.0204
Schistosoma mansoni importin beta-1 0.0064 0.0634 0.0634
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0589 0.0589
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0133 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.036 0.0776
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0047 0.0378 0.1467
Schistosoma mansoni hypothetical protein 0.0032 0.0147 0.0147
Schistosoma mansoni tar DNA-binding protein 0.0199 0.2678 0.2678
Brugia malayi RNA recognition motif domain containing protein 0.0199 0.2678 0.6964
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0204 0.0204
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.036 0.036
Schistosoma mansoni integrin alpha-ps 0.0066 0.067 0.067
Loa Loa (eye worm) hypothetical protein 0.0112 0.136 0.136
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0681 1 1
Echinococcus multilocularis integrin alpha 3 0.0032 0.0147 0.0117
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0059 0.0558 0.0529
Brugia malayi Importin beta-1 subunit 0.0064 0.0634 0.1507
Schistosoma mansoni tar DNA-binding protein 0.0199 0.2678 0.2678
Echinococcus multilocularis tar DNA binding protein 0.0199 0.2678 0.2655
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0152 0.0122
Loa Loa (eye worm) glutaminase 0.0274 0.3815 0.3815
Schistosoma mansoni jumonji domain containing protein 0.0059 0.0558 0.0558
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0152 0.0152
Loa Loa (eye worm) hypothetical protein 0.0041 0.0287 0.0287
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.1394 0.1394
Loa Loa (eye worm) hypothetical protein 0.0034 0.0189 0.0189
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0152 0.0221
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0032 0.0152 0.0152
Echinococcus multilocularis 6 phosphofructokinase 0.0114 0.1394 0.1367
Loa Loa (eye worm) beta-lactamase 0.0035 0.0204 0.0204
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.036 0.033
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0152 0.0122
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0204 0.0359
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.083 0.0802
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.1394 0.1394
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.1394 0.3424
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.036 0.033
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.1203 0.1203
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0114 0.1394 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0047 0.0378 0.0348
Brugia malayi jmjC domain containing protein 0.0061 0.0589 0.1389
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.1394 1
Loa Loa (eye worm) glutaminase 2 0.0274 0.3815 0.3815
Loa Loa (eye worm) hypothetical protein 0.0032 0.0147 0.0147
Loa Loa (eye worm) hypothetical protein 0.0044 0.0326 0.0326
Entamoeba histolytica hypothetical protein 0.0077 0.083 0.5534
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Brugia malayi RNA binding protein 0.0199 0.2678 0.6964
Schistosoma mansoni tar DNA-binding protein 0.0199 0.2678 0.2678
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0047 0.0378 0.4901
Loa Loa (eye worm) 6-phosphofructokinase 0.0114 0.1394 0.1394
Entamoeba histolytica hypothetical protein 0.0077 0.083 0.5534
Loa Loa (eye worm) hypothetical protein 0.0034 0.0189 0.0189
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0179 0.0179
Echinococcus multilocularis tumor protein p63 0.0338 0.4795 0.4779
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0179 0.0148
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0248 0.0218
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0033 0.016 0.013
Echinococcus multilocularis geminin 0.0351 0.4983 0.4968
Entamoeba histolytica hypothetical protein 0.0077 0.083 0.5534
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.083 0.0802
Brugia malayi beta-lactamase family protein 0.0035 0.0204 0.0359
Mycobacterium ulcerans glutaminase 0.0274 0.3815 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.036 0.036
Echinococcus multilocularis GPCR, family 2 0.0032 0.0152 0.0122
Echinococcus granulosus histone lysine methyltransferase setb 0.0052 0.0455 0.0426
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0114 0.1394 0.4105
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.036 0.036
Brugia malayi 6-phosphofructokinase 0.0114 0.1394 0.3535
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0204 0.0193
Schistosoma mansoni jumonji/arid domain-containing protein 0.0061 0.0589 0.0589
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.1203 0.3026
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0589 0.0589
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0179 0.0179
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0199 0.2678 0.2678
Echinococcus granulosus importin subunit beta 1 0.0064 0.0634 0.0605
Schistosoma mansoni ran 0.0047 0.0378 0.0378
Brugia malayi jmjC domain containing protein 0.0059 0.0558 0.1306
Schistosoma mansoni tar DNA-binding protein 0.0199 0.2678 0.2678
Echinococcus multilocularis integrin alpha ps 0.0066 0.067 0.0641
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0248 0.0218
Brugia malayi Bromodomain containing protein 0.008 0.0881 0.2166
Echinococcus granulosus integrin alpha ps 0.0066 0.067 0.0641
Trichomonas vaginalis ran, putative 0.0047 0.0378 0.0667
Loa Loa (eye worm) phosphofructokinase 0.0114 0.1394 0.1394
Schistosoma mansoni 6-phosphofructokinase 0.0114 0.1394 0.1394
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0047 0.0378 0.0825
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.0633 0.0604
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0152 0.0221
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0034 0.0179 0.0927
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0204 0.0173
Onchocerca volvulus 0.005 0.0416 0.0667
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0114 0.1394 1
Entamoeba histolytica phosphofructokinase, putative 0.0114 0.1394 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0047 0.0378 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0046 0.0357 0.0357
Plasmodium vivax importin-beta 2, putative 0.0064 0.0634 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0052 0.0455 0.0455
Echinococcus granulosus 6 phosphofructokinase 0.0114 0.1394 0.1367
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Trypanosoma brucei importin beta-1 subunit, putative 0.0064 0.0634 0.3615
Echinococcus multilocularis integrin alpha ps 0.0032 0.0147 0.0117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.036 0.036
Schistosoma mansoni hypothetical protein 0.0351 0.4983 0.4983
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.1203 0.3026
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0059 0.0558 0.0529
Brugia malayi TAR-binding protein 0.0199 0.2678 0.6964
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0114 0.1394 1
Trichomonas vaginalis phosphofructokinase, putative 0.0114 0.1394 0.3424
Schistosoma mansoni ran 0.0047 0.0378 0.0378
Echinococcus granulosus geminin 0.0351 0.4983 0.4968
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.0633 0.0604
Loa Loa (eye worm) TAR-binding protein 0.0199 0.2678 0.2678
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0416 0.0416
Entamoeba histolytica hypothetical protein 0.0077 0.083 0.5534
Onchocerca volvulus 0.0035 0.0204 0.0069
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.0133 0.5
Loa Loa (eye worm) RNA binding protein 0.0199 0.2678 0.2678
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0052 0.0451 0.0864
Onchocerca volvulus 0.0269 0.3738 1
Brugia malayi RNA, U transporter 1 0.0182 0.2419 0.6271
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0204 0.0193
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.036 0.033
Echinococcus granulosus GPCR family 2 0.0032 0.0152 0.0122
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0047 0.0378 0.4901
Brugia malayi Integrin alpha pat-2 precursor 0.0066 0.067 0.1604
Onchocerca volvulus 0.0035 0.0204 0.0069
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0204
Brugia malayi 6-phosphofructokinase 0.0114 0.1394 0.3535
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0717 0.1728
Brugia malayi Pre-SET motif family protein 0.0236 0.3244 0.8475
Echinococcus granulosus lysine specific demethylase 5A 0.0061 0.0589 0.056

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibition of LFA1-mediated adhesion of human T cells to ICAM1-expressing HUVEC by fluorescence assay ChEMBL. 20405922
IC50 (binding) = 240 nM Inhibition of LFA1-mediated human T cell proliferation assessed as [3H]thymidine uptake after 4 days by mixed lymphocyte reaction assay ChEMBL. 20405922

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.

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