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Compound Detail

CHEMBL4284593

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COc1ccc(CCNC(=O)NC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284593
Phase Preclinical
Structure Type MOL
InChI Key INFPVXUUJVWMSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.61
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N2O4
MW 402.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H2122
CHEMBL1075533
 EC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H2122 EC50 = 110.0 nM 6.96 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