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Compound Detail

CHEMBL1599784

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Cc1sc2nc(C3CC3)nc(SCC(=O)N3c4ccccc4CC3C)c2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1599784
Phase Preclinical
Structure Type MOL
InChI Key XYUFHTNTCRZDMU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
5.26
ALogP
5
HBA
0
HBD
46.1
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N3OS2
MW 409.58
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.03

Activity Summary

IC50 1 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3980.0 nM 5.4 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine