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Compound Detail

CHEMBL5435747

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CCn1ccc2cc(-c3nc4c(-c5cc(OC)c(OC)c(OC)c5)nccc4[nH]3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5435747
Phase Preclinical
Structure Type MOL
InChI Key JJPXUVCTLYWALU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
5.29
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O3
MW 428.49
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.64

Activity Summary

IC50 4 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.89 6.89 130.0 1
HeLa
CHEMBL399
 IC50 6.71 6.71 195.0 1
B16-F10
CHEMBL612656
 IC50 6.62 6.62 237.0 1
MCF7
CHEMBL387
 IC50 6.5 6.5 317.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 130.0 nM 6.89 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 37145846
HeLa IC50 = 195.0 nM 6.71 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 37145846
B16-F10 IC50 = 237.0 nM 6.62 Antiproliferative activity against mouse B16-F10 cells assessed as inhibition of... 37145846
MCF7 IC50 = 317.0 nM 6.5 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37145846

Literature References

PubMed DOI Target Context # Activities
37145846 10.1021/acs.jmedchem.3c00011 MCF7 1
37145846 10.1021/acs.jmedchem.3c00011 B16-F10 1
37145846 10.1021/acs.jmedchem.3c00011 HeLa 1
37145846 10.1021/acs.jmedchem.3c00011 HepG2 1

Data from ChEMBL 36 via Core Engine