Detailed information for compound 1625971

Basic information

Technical information
  • TDR Targets ID: 1625971
  • Name: N-[3-[8-[7-acetamido-1-(chloromethyl)-5-hydro xy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxooctano yl]-1-(chloromethyl)-5-hydroxy-1,2-dihydroben zo[e]indol-7-yl]acetamide
  • MW: 719.653 | Formula: C38H40Cl2N4O6
  • H donors: 4 H acceptors: 6 LogP: 4.98 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: ClCC1CN(c2c1c1ccc(cc1c(c2)O)NC(=O)C)C(=O)CCCCCCC(=O)N1CC(c2c1cc(O)c1c2ccc(c1)NC(=O)C)CCl
  • InChi: 1S/C38H40Cl2N4O6/c1-21(45)41-25-9-11-27-29(13-25)33(47)15-31-37(27)23(17-39)19-43(31)35(49)7-5-3-4-6-8-36(50)44-20-24(18-40)38-28-12-10-26(42-22(2)46)14-30(28)34(48)16-32(38)44/h9-16,23-24,47-48H,3-8,17-20H2,1-2H3,(H,41,45)(H,42,46)
  • InChiKey: WLPCNVCCIRKXNR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[3-[8-[7-acetamido-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxo-octanoyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-7-yl]acetamide
  • N-[3-[8-[7-acetamido-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-1,8-dioxooctyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-7-yl]acetamide
  • N-[3-[8-[7-acetamido-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-keto-octanoyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-7-yl]acetamide
  • N-[3-[8-[7-acetamido-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-8-oxo-octanoyl]-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-7-yl]ethanamide
  • Acetamide, N,N'-[1,8-dioxo-1,8-octanediyldi[1-(chloromethyl)- 2,3-dihydro-5-hydroxy-1H-benz[e]indole-3,7-diyl]]bis-
  • NSC711948
  • NCI60_039283

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Leishmania major carboxylase, putative 0.1599 0.3227 0.3226
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1599 0.3227 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1599 0.3227 0.5531
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1599 0.3227 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0569 0.0542 0.0541
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1599 0.3227 0.3226
Schistosoma mansoni acetyl-CoA carboxylase 0.4197 1 1
Schistosoma mansoni tyrosine kinase 0.0872 0.1334 0.1332
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0569 0.0542 0.1676
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1599 0.3227 1
Trypanosoma brucei unspecified product 0.1051 0.1799 0.1798
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0569 0.0542 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1599 0.3227 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0569 0.0542 0.0541
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1599 0.3227 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0885 0.1367 0.1367
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1599 0.3227 0.3227
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0569 0.0542 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0569 0.0542 0.1676
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0569 0.0542 0.0541
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1599 0.3227 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0716 0.0925 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3037 0.6977 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.4197 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0569 0.0542 0.1676
Schistosoma mansoni pyruvate carboxylase 0.1599 0.3227 0.3226
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0716 0.0925 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.4197 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0569 0.0542 0.0542
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1599 0.3227 0.3226
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1599 0.3227 0.5531
Trypanosoma cruzi acetyl-CoA carboxylase 0.2598 0.5833 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1599 0.3227 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.405 0.9617 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0537 0.0458 0.0477
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1599 0.3227 0.3226
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0569 0.0542 0.0541
Toxoplasma gondii pyruvate carboxylase 0.1599 0.3227 0.3226
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0569 0.0542 0.0927
Echinococcus granulosus tyrosine protein kinase ABL1 0.0885 0.1367 0.0872
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0569 0.0542 0.1676
Leishmania major acetyl-CoA carboxylase, putative 0.4197 1 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0569 0.0542 0.0927
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.3037 0.6977 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.4197 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0569 0.0542 0.0541
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1599 0.3227 1
Trypanosoma brucei acetyl-CoA carboxylase 0.4197 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0569 0.0542 0.0927
Mycobacterium ulcerans pyruvate carboxylase 0.1599 0.3227 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1599 0.3227 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0569 0.0542 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.405 0.9617 1
Chlamydia trachomatis biotin carboxylase 0.1452 0.2844 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1599 0.3227 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -8 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.933 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -7.293 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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