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Compound Detail

CHEMBL5088504

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COc1cccc(NC(=O)c2cc3c(c(OC)c2-c2ccc(N(C)C)cc2)OCO3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088504
Phase Preclinical
Structure Type MOL
InChI Key MTRLTDPLXKHHEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.42
ALogP
6
HBA
1
HBD
69.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O5
MW 420.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 4.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 4.5 4.5 31560.0 1
Unchecked
CHEMBL612545
 IC50 4.19 4.19 64380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 31560.0 nM 4.5 Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a... 34038111
Unchecked IC50 = 64380.0 nM 4.19 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