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Compound Detail

CHEMBL5203845

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

Basic Information

ChEMBL ID CHEMBL5203845
Phase Preclinical
Structure Type MOL
InChI Key FMEOCSWJIWJGRC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

265.7
MW (Da)
4.10
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8ClNO
MW 265.70
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness 0.06

Activity Summary

IC50 3 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.82 4.82 15300.0 1
MGC-803
CHEMBL3706566
 IC50 4.58 4.58 26300.0 1
T-24
CHEMBL614774
 IC50 4.47 4.47 34100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 15300.0 nM 4.82 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35092899
MGC-803 IC50 = 26300.0 nM 4.58 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
T-24 IC50 = 34100.0 nM 4.47 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 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