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Compound Detail

CHEMBL5417824

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Cc1cc(Cc2c[nH]c3ccc([N+](=O)[O-])cc23)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5417824
Phase Preclinical
Structure Type MOL
InChI Key WLWADVZEPFXBBL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

296.3
MW (Da)
3.99
ALogP
3
HBA
2
HBD
79.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16N2O3
MW 296.33
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.46

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GL261
CHEMBL4483239
 IC50 4.36 4.36 43760.0 1
U-87 MG
CHEMBL614247
 IC50 4.13 4.13 74590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GL261 IC50 = 43760.0 nM 4.36 Anti-proliferative activity against mouse GL261 cells assessed as cell viability... 37861443
U-87 MG IC50 = 74590.0 nM 4.13 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