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Compound Detail

CHEMBL1546396

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Nc1c(C(=O)NC2CC2)sc2nc3c(c(-c4ccco4)c12)CC/C3=C/c1ccco1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1546396
Phase Preclinical
Structure Type MOL
InChI Key OMFVEJYIXKBOKQ-QXMHVHEDSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
5.11
ALogP
6
HBA
2
HBD
94.3
PSA (Ų)
0.48
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O3S
MW 417.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.61

Activity Summary

IC50 7 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1
CHEMBL2097170
 IC50 5.98 5.255 1040.0 4
Unchecked
CHEMBL612545
 IC50 5.53 4.915 2981.0 2
NS3
CHEMBL1293269
 IC50 5.26 5.26 5482.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 1040.0 nM 5.98 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 2981.0 nM 5.53 PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 3990.0 nM 5.4 PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ... -
NS3 IC50 = 5482.0 nM 5.26 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 13100.0 nM 4.88 PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf... -
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 IC50 = 17200.0 nM 4.76 PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty... -
Unchecked IC50 = 49740.0 nM 4.3 PUBCHEM_BIOASSAY: Counterscreen for HCV NS3 helicase inhibitors: Fluorescence-ba... -

Data from ChEMBL 36 via Core Engine