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Compound Detail

CHEMBL5079841

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COc1c2c(cc(C(=O)Nc3ccccc3)c1-c1ccc(N(C)C)cc1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079841
Phase Preclinical
Structure Type MOL
InChI Key DZXVRLPXFIRUCJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.42

Activity Summary

IC50 2 meas. best 4.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 4.42 4.42 38430.0 1
Unchecked
CHEMBL612545
 IC50 4.23 4.23 58450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 38430.0 nM 4.42 Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a... 34038111
Unchecked IC50 = 58450.0 nM 4.23 Antiproliferative activity against human QSG7701 cells incubated for 24 hrs by a... 34038111

Literature References

PubMed DOI Target Context # Activities
34038111 10.1021/acs.jmedchem.1c00018 SK-HEP1 1
34038111 10.1021/acs.jmedchem.1c00018 Unchecked 1

Data from ChEMBL 36 via Core Engine