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Compound Detail

CHEMBL4517484

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COc1ccc2nc(Nc3ccc(OC(F)(F)F)cc3)c(Nc3ccc(OC(F)(F)F)cc3)nc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4517484
Phase Preclinical
Structure Type MOL
InChI Key HKYBCJOCIKACOQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

510.4
MW (Da)
6.92
ALogP
7
HBA
2
HBD
77.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16F6N4O3
MW 510.39
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1703
CHEMBL1075522
 IC50 6.4 6.4 400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1703 IC50 = 400.0 nM 6.4 Cytotoxicity against human NCI-H1703 cells assessed as reduction in cell viabili... -

Data from ChEMBL 36 via Core Engine