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Compound Detail

CHEMBL1301020

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Nc1c(C(=O)N2CCOCC2)sc(=S)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1301020
Phase Preclinical
Structure Type MOL
InChI Key RDKNLTNGGDDCSS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
2.32
ALogP
6
HBA
1
HBD
60.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N3O2S2
MW 321.43
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -2.09

Activity Summary

IC50 1 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.07 4.07 85500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase 3 IC50 = 85500.0 nM 4.07 PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies ... -

Data from ChEMBL 36 via Core Engine