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Compound Detail

CHEMBL1605561

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COc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1605561
Phase Preclinical
Structure Type MOL
InChI Key LZZMWOGYDPYEKR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.4
MW (Da)
4.53
ALogP
8
HBA
1
HBD
115.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O7
MW 460.44
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.14

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.3 5.3 4982.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 4982.0 nM 5.3 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine