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Compound Detail

CHEMBL4281224

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COc1ccc(CCNC(=O)C(=O)Nc2ccc(OC)c(C)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281224
Phase Preclinical
Structure Type MOL
InChI Key ZHISWOZRPRBLKQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
2.31
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O4
MW 342.40
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.24

Activity Summary

EC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 6.09 6.09 810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 810.0 nM 6.09 Cytotoxicity against human NCI-H2122 cells incubated for 4 days 29869888

Literature References

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

Data from ChEMBL 36 via Core Engine