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Compound Detail

CHEMBL5195089

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O=C1c2cc3c(cc2-c2cccc4ccnc1c24)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195089
Phase Preclinical
Structure Type MOL
InChI Key VSNMXDCLXCFLSX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
3.17
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H9NO3
MW 275.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.61

Activity Summary

IC50 3 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T-24
CHEMBL614774
 IC50 4.85 4.85 14200.0 1
MGC-803
CHEMBL3706566
 IC50 4.68 4.68 20800.0 1
SK-OV-3
CHEMBL614925
 IC50 4.42 4.42 38100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T-24 IC50 = 14200.0 nM 4.85 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 35092899
MGC-803 IC50 = 20800.0 nM 4.68 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
SK-OV-3 IC50 = 38100.0 nM 4.42 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