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Compound Detail

CHEMBL3291411

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Cc1ccc(NCc2oc3c(c2C)C(=O)C(=O)c2ccccc2-3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3291411
Phase Preclinical
Structure Type MOL
InChI Key DOATYJCCGMWGDT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

331.4
MW (Da)
4.55
ALogP
4
HBA
1
HBD
59.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17NO3
MW 331.37
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.09

Activity Summary

IC50 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.96 4.96 11000.0 1
NCI-H596
CHEMBL612256
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 11000.0 nM 4.96 Cytotoxicity against NQO-1 rich human A549 cells assessed as inhibition of cell ... 24874653
NCI-H596 IC50 = 13000.0 nM 4.89 Cytotoxicity against NQO-1 deficient human NCI-H596 cells assessed as inhibition... 24874653

Literature References

PubMed DOI Target Context # Activities
24874653 10.1016/j.ejmech.2014.05.041 NAD(P)H dehydrogenase [quinone] 1 1
24874653 10.1016/j.ejmech.2014.05.041 A549 1
24874653 10.1016/j.ejmech.2014.05.041 NCI-H596 1
24874653 10.1016/j.ejmech.2014.05.041 ADMET 1

Data from ChEMBL 36 via Core Engine