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Compound Detail

CHEMBL4293629

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O=C(CCc1ccc(O)cc1)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293629
Phase Preclinical
Structure Type MOL
InChI Key KXXNNNWMAYTWGT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

275.7
MW (Da)
3.62
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.90
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 C15H14ClNO2
MW 275.74
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.94

Activity Summary

EC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 5.57 5.57 2700.0 1
NCI-H1155
CHEMBL2366073
 EC50 5.31 5.255 4900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 2700.0 nM 5.57 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888
NCI-H1155 EC50 = 4900.0 nM 5.31 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 6300.0 nM 5.2 Cytotoxicity against human NCI-H1155 cells expressing pLVX empty vector incubate... 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