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Compound Detail

CHEMBL4458957

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C#Cc1cccc(Nc2nc3ccc([N+](=O)[O-])cc3nc2Nc2cccc(C#C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4458957
Phase Preclinical
Structure Type MOL
InChI Key WSBKMBVHKOZASO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
4.99
ALogP
6
HBA
2
HBD
93.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H15N5O2
MW 405.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1703
CHEMBL1075522
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1703 IC50 = 600.0 nM 6.22 Cytotoxicity against human NCI-H1703 cells assessed as reduction in cell viabili... -

Data from ChEMBL 36 via Core Engine