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Compound Detail

CHEMBL4293207

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O=C(NCCc1ccc(O)cc1)C(=O)Nc1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293207
Phase Preclinical
Structure Type MOL
InChI Key MCQPHNJVHLNNDN-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

318.8
MW (Da)
2.34
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.76
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 C16H15ClN2O3
MW 318.76
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.14

Activity Summary

EC50 5 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 6.58 6.58 260.0 1
NCI-H1155
CHEMBL2366073
 EC50 6.43 5.4875 370.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.183 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 260.0 nM 6.58 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888
NCI-H1155 EC50 = 370.0 nM 6.43 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 390.0 nM 6.41 Cytotoxicity against human NCI-H1155 cells expressing pLVX empty vector incubate... 29869888
NCI-H1155 EC50 = 21000.0 nM 4.68 Cytotoxicity against human NCI-H1155 cells expressing CYP4F11 incubated for 4 da... 29869888
NCI-H1155 EC50 = 37000.0 nM 4.43 Cytotoxicity against human NCI-H1155 cells incubated for 4 days in presence of s... 29869888

Literature References

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

Data from ChEMBL 36 via Core Engine