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Compound Detail

CHEMBL5075409

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CNc1ccc(-c2c(C(=O)OC)cc3c(c2OC)OCO3)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075409
Phase Preclinical
Structure Type MOL
InChI Key MJRSYTARBIOVHM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

349.8
MW (Da)
3.57
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16ClNO5
MW 349.77
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.13

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-HEP1
CHEMBL614912
 IC50 4.64 4.64 22680.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-HEP1 IC50 = 22680.0 nM 4.64 Antiproliferative activity against human SK-HEP1 cells incubated for 24 hrs by a... 34038111
Unchecked IC50 = 50320.0 nM 4.3 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