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Compound Detail

CHEMBL5207732

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O=C1c2cc(O)ccc2-c2cccc3ccnc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207732
Phase Preclinical
Structure Type MOL
InChI Key VFVLRXWKBVXFLG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

247.2
MW (Da)
3.15
ALogP
3
HBA
1
HBD
50.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H9NO2
MW 247.25
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.81

Activity Summary

IC50 3 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MGC-803
CHEMBL3706566
 IC50 4.67 4.67 21500.0 1
T-24
CHEMBL614774
 IC50 4.54 4.54 28900.0 1
SK-OV-3
CHEMBL614925
 IC50 4.53 4.53 29400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MGC-803 IC50 = 21500.0 nM 4.67 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
T-24 IC50 = 28900.0 nM 4.54 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 35092899
SK-OV-3 IC50 = 29400.0 nM 4.53 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 35092899

Literature References

PubMed DOI Target Context # Activities
35092899 10.1016/j.ejmech.2022.114141 HepG2 1
35092899 10.1016/j.ejmech.2022.114141 MGC-803 1
35092899 10.1016/j.ejmech.2022.114141 T-24 1
35092899 10.1016/j.ejmech.2022.114141 SK-OV-3 1
35092899 10.1016/j.ejmech.2022.114141 WI-38 1

Data from ChEMBL 36 via Core Engine