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Compound Detail

CHEMBL5427581

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O=C1C(Cl)=C(NC(Cc2c[nH]c3ccccc23)C(=O)O)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427581
Phase Preclinical
Structure Type MOL
InChI Key ZKNQSBBALRSDBQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.8
MW (Da)
3.28
ALogP
4
HBA
3
HBD
99.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15ClN2O4
MW 394.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.03

Activity Summary

IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C-33-A
CHEMBL2366313
 IC50 8.52 8.52 3.0 1
Unchecked
CHEMBL612545
 IC50 5.57 5.57 2690.0 1
SiHa
CHEMBL612542
 IC50 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C-33-A IC50 = 3.0 nM 8.52 Antiproliferative activity against human C-33-A cells assessed as reduction in c... 38107170
Unchecked IC50 = 2690.0 nM 5.57 Antiproliferative activity against human CaLo cells assessed as reduction in cel... 38107170
SiHa IC50 = 3200.0 nM 5.5 Antiproliferative activity against human SiHa cells assessed as inhibition of ce... 38107170

Literature References

PubMed DOI Target Context # Activities
38107170 10.1039/d3md00560g SiHa 1
38107170 10.1039/d3md00560g C-33-A 1
38107170 10.1039/d3md00560g Unchecked 1

Data from ChEMBL 36 via Core Engine