Detailed information for compound 59001

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 406.865 | Formula: C22H19ClN4O2
  • H donors: 3 H acceptors: 2 LogP: 5.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Nc1ccc(c(c1)NC)Nc1c2ccccc2nc2c1ccc(c2)Cl
  • InChi: 1S/C22H19ClN4O2/c1-24-20-12-14(25-22(28)29-2)8-10-18(20)27-21-15-5-3-4-6-17(15)26-19-11-13(23)7-9-16(19)21/h3-12,24H,1-2H3,(H,25,28)(H,26,27)
  • InChiKey: ZTANKKKLEFOEDD-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.1558 1 0.5
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.1507 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 174 nM Ability to inhibit the growth of leukemia L1210 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 174 nM Ability to inhibit the growth of leukemia L1210 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 550 nM Ability to inhibit the growth of human colon tumor HCT-8 cells in vitro. ChEMBL. 3625706
IC50 (functional) = 550 nM Ability to inhibit the growth of human colon tumor HCT-8 cells in vitro. ChEMBL. 3625706
ILS max (functional) = 35 Percent increase in life span, of the drug-treated tumor-bearing animals vs nontreated tumor-bearing controls with P388/ADR cells. ChEMBL. 3625706
ILS max (functional) = 92 Percent increase in life span, of the drug-treated tumor-bearing animals vs nontreated tumor-bearing controls with LL (Lewis lung carcinoma model) cells. ChEMBL. 3625706
ILS max (functional) = 104 Percent increase in life span of the drug-treated tumor-bearing animals vs nontreated tumor-bearing controls with P388 leukemia cells. ChEMBL. 3625706
Log K (binding) = 6.13 Binding constant for DNA by ethidium bromide displacement ChEMBL. 3625706
OD (functional) = 45 Optimal dose to inhibit the LL (Lewis lung carcinoma model) cells in vivo after intraperitoneal administration. ChEMBL. 3625706
OD (functional) = 65 Optimal dose required to inhibit the P388 intraperitoneal administration. ChEMBL. 3625706
OD (functional) = 65 Optimal dose required to inhibit the P388/ADR cells in vivo after intraperitoneal administration. ChEMBL. 3625706
Rm = 0.73 Lipophilicity (Rm). ChEMBL. 3625706

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 3625706
Homo sapiens ChEMBL23 3625706

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

No external resources registered 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.