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Compound Detail

CHEMBL5409597

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Cc1cc(Cc2cn(C(=O)c3ccc(N4CCN(C)CC4)cc3)c3ccccc23)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5409597
Phase Preclinical
Structure Type MOL
InChI Key UTYASBSXPIEEBV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
4.99
ALogP
5
HBA
1
HBD
48.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N3O2
MW 453.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 5.46 5.46 3490.0 1
U-87 MG
CHEMBL614247
 IC50 5.25 5.25 5589.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GL261 IC50 = 3490.0 nM 5.46 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443
U-87 MG IC50 = 5589.0 nM 5.25 Anti-proliferative activity against human U-87 MG cells assessed as cell viabili... 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