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Compound Detail

CHEMBL3702547

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COc1ccc(-c2csc(N)c2C(=O)N2CCOCC2)cc1OC

Basic Information

ChEMBL ID CHEMBL3702547
Phase Preclinical
Structure Type MOL
InChI Key GMQDXCYJGRIXJX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.49
ALogP
6
HBA
1
HBD
74.0
PSA (Ų)
0.92
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 C17H20N2O4S
MW 348.42
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C zeta type
CHEMBL3438
IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C zeta type IC50 = 4000.0 nM 5.4 Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro l... -

Data from ChEMBL 36 via Core Engine