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Compound Detail

CHEMBL3702544

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COc1cccc(COC(=O)c2c(-c3ccc(C(N)=O)cc3)csc2N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3702544
Phase Preclinical
Structure Type MOL
InChI Key PZLGAGDROBQFAL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.46
ALogP
6
HBA
2
HBD
104.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N2O4S
MW 382.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.95

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase C zeta type
CHEMBL3438
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase C zeta type IC50 = 6000.0 nM 5.22 Luminescence-Based Kinase Assay: IC50 values were determined using an in vitro l... -

Data from ChEMBL 36 via Core Engine