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Compound Detail

CHEMBL4295168

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CC(Cc1ccc(O)cc1)NC(=O)C(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4295168
Phase Preclinical
Structure Type MOL
InChI Key DYWKXFBSTRNHIF-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

332.8
MW (Da)
2.73
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN2O3
MW 332.79
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

EC50 5 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 5.29 5.29 5100.0 1
NCI-H1155
CHEMBL2366073
 EC50 5.0 4.9425 10000.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 5100.0 nM 5.29 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888
NCI-H1155 EC50 = 10000.0 nM 5.0 Cytotoxicity against human NCI-H1155 cells incubated for 4 days in presence of s... 29869888
NCI-H1155 EC50 = 11200.0 nM 4.95 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 11700.0 nM 4.93 Cytotoxicity against human NCI-H1155 cells expressing pLVX empty vector incubate... 29869888
NCI-H1155 EC50 = 13000.0 nM 4.89 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888

Literature References

PubMed DOI Target Context # Activities
29869888 10.1021/acs.jmedchem.8b00052 NCI-H1155 4
29869888 10.1021/acs.jmedchem.8b00052 Acyl-CoA desaturase 1 1
29869888 10.1021/acs.jmedchem.8b00052 NCI-H2122 1

Data from ChEMBL 36 via Core Engine