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Compound Detail

CHEMBL5396541

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Cc1cc(Cc2cn(C(=O)c3ccc(N4CCOCC4)cc3)c3ccccc23)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396541
Phase Preclinical
Structure Type MOL
InChI Key OPTKSQIHKUVTLN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

440.5
MW (Da)
5.08
ALogP
5
HBA
1
HBD
54.7
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H28N2O3
MW 440.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.81

Activity Summary

IC50 2 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 4.9 4.9 12710.0 1
U-87 MG
CHEMBL614247
 IC50 4.9 4.9 12620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 12620.0 nM 4.9 Anti-proliferative activity against human U-87 MG cells assessed as cell viabili... 37861443
GL261 IC50 = 12710.0 nM 4.9 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443

Literature References

PubMed DOI Target Context # Activities
37861443 10.1021/acs.jmedchem.3c01090 U-87 MG 1
37861443 10.1021/acs.jmedchem.3c01090 GL261 1

Data from ChEMBL 36 via Core Engine