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Compound Detail

CHEMBL4285862

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COc1ccc(CC(C)NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285862
Phase Preclinical
Structure Type MOL
InChI Key HQNDFLGGGBEARC-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

346.8
MW (Da)
3.03
ALogP
3
HBA
2
HBD
67.4
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19ClN2O3
MW 346.81
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

EC50 5 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 5.45 5.45 3530.0 1
NCI-H1155
CHEMBL2366073
 EC50 5.12 4.9625 7600.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 3530.0 nM 5.45 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888
NCI-H1155 EC50 = 7600.0 nM 5.12 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 9500.0 nM 5.02 Cytotoxicity against human NCI-H1155 cells expressing pLVX empty vector incubate... 29869888
NCI-H1155 EC50 = 12000.0 nM 4.92 Cytotoxicity against human NCI-H1155 cells incubated for 4 days in presence of s... 29869888
NCI-H1155 EC50 = 16400.0 nM 4.79 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 NCI-H2122 1

Data from ChEMBL 36 via Core Engine