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Compound Detail

CHEMBL1603488

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CC(NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O)C1CCCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1603488
Phase Preclinical
Structure Type MOL
InChI Key PYPKJEBAJJXXHF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
2.00
ALogP
6
HBA
1
HBD
111.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O6
MW 332.31
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

EC50 2 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 4.87 4.87 13439.0 1
Caspase-7
CHEMBL3468
 EC50 4.7 4.7 20198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 13439.0 nM 4.87 PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response ass... -
Caspase-7 EC50 = 20198.0 nM 4.7 PUBCHEM_BIOASSAY: Counterscreen for procaspase-3 activators: absorbance-based bi... -

Data from ChEMBL 36 via Core Engine