Detailed information for compound 114607

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 512.548 | Formula: C27H30F2N4O4
  • H donors: 4 H acceptors: 6 LogP: 3.5 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)C(C1CCC(CC1)(F)F)C[C@@H]([C@@H](NC(=O)c1cnc2c(n1)cccc2)Cc1ccccc1)O
  • InChi: 1S/C27H30F2N4O4/c28-27(29)12-10-18(11-13-27)19(25(35)33-37)15-24(34)22(14-17-6-2-1-3-7-17)32-26(36)23-16-30-20-8-4-5-9-21(20)31-23/h1-9,16,18-19,22,24,34,37H,10-15H2,(H,32,36)(H,33,35)/t19?,22-,24-/m0/s1
  • InChiKey: VKGXMQBUCSAHGP-SMBZHLNDSA-N  


Substructure search Similarity search

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
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0316 0.7889 1
Echinococcus multilocularis acetylcholinesterase 0.0316 0.7889 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0316 0.7889 0.5
Loa Loa (eye worm) hypothetical protein 0.0288 0.6663 0.824
Loa Loa (eye worm) carboxylesterase 0.0316 0.7889 1
Echinococcus multilocularis acetylcholinesterase 0.0316 0.7889 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0316 0.7889 1
Loa Loa (eye worm) hypothetical protein 0.0316 0.7889 1
Echinococcus granulosus acetylcholinesterase 0.0316 0.7889 0.5
Echinococcus granulosus carboxylesterase 5A 0.0316 0.7889 0.5
Loa Loa (eye worm) hypothetical protein 0.0316 0.7889 1
Echinococcus granulosus acetylcholinesterase 0.0316 0.7889 0.5

Activities

Activity type Activity value Assay description Source Reference
CL (functional) = 6.1 ml min-1 kg-1 In vitro oxidative metabolicstability measured by the rate of drug consumption in human liver microsomes as intrinsic clearance values ChEMBL. 15081003
Clint (functional) = 6.1 ml min-1 kg-1 In vitro oxidative metabolicstability measured by the rate of drug consumption in human liver microsomes as intrinsic clearance values ChEMBL. 15081003
Clp (ADMET) = 33 ml min-1 kg-1 Plasma clearance of compound was determined in monkey ChEMBL. 15081003
Clp (ADMET) = 38 ml min-1 kg-1 Plasma clearance of compound was determined in dog ChEMBL. 15081003
F (ADMET) 0 % Oral bioavailability of compound was determined in dog; Not tested ChEMBL. 15081003
F (ADMET) < 1.1 % Oral bioavailability in monkey ChEMBL. 15081003
IC50 (binding) = 0.007 uM Inhibition of CCL3 binding to C-C chemokine receptor type 1 ChEMBL. 15081003
IC50 (binding) = 0.007 uM Inhibition of CCL3 binding to C-C chemokine receptor type 1 ChEMBL. 15081003
IC50 (functional) = 0.008 uM Inhibition of CCL3 induced chemotaxis in human T lymphocytes ChEMBL. 15081003
IC50 (functional) = 0.008 uM Inhibition of CCL3 induced chemotaxis in human T lymphocytes ChEMBL. 15081003
logP (ADMET) = 3.2 Permeability ChEMBL. 15081003
Solubility = 12 ug ml-1 Aqueous solubility of compound was determined ChEMBL. 15081003
T1/2 (ADMET) = 0.1 hr Elimination half-live of compound was determined in monkey ChEMBL. 15081003
T1/2 (ADMET) = 0.5 hr Elimination half-live of compound was determined in dog ChEMBL. 15081003
Vdss (ADMET) = 1.3 l kg-1 Volume of distribution of compound was determined in dog ChEMBL. 15081003
Vdss (ADMET) = 1.8 l kg-1 Volume of distribution of compound was determined in monkey ChEMBL. 15081003

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.