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Compound Detail

CHEMBL1437673

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CCCOc1ccc(-c2nc(SCc3ccccc3)nc(O)c2C#N)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1437673
Phase Preclinical
Structure Type MOL
InChI Key UYDFQOGOFNVYDE-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
4.81
ALogP
7
HBA
1
HBD
88.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N3O3S
MW 407.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.45

Activity Summary

EC50 2 meas. best 5.51
IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 IC50 5.76 5.76 1721.0 1
Unchecked
CHEMBL612545
 EC50 5.51 5.13 3112.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 IC50 = 1721.0 nM 5.76 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -
Unchecked EC50 = 3112.0 nM 5.51 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked EC50 = 17753.0 nM 4.75 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -

Data from ChEMBL 36 via Core Engine