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Compound Detail

CHEMBL1407037

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O=C(Nc1nc(-c2ccccn2)cs1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1407037
Phase Preclinical
Structure Type MOL
InChI Key IANKKUUQOWXLNS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.97
ALogP
7
HBA
1
HBD
93.7
PSA (Ų)
0.69
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 C21H18N4O4S
MW 422.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -2.19

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit
CHEMBL2164
 IC50 5.22 5.22 5980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein phosphatase PP1-alpha catalytic subunit IC50 = 5980.0 nM 5.22 PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... -

Data from ChEMBL 36 via Core Engine