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Compound Detail

CHEMBL1325765

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CC1(C)Cc2c(C#N)c(SCC(=O)c3ccccc3)nc(N3CCOCC3)c2CS1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1325765
Phase Preclinical
Structure Type MOL
InChI Key KVZBKLYWWRKFFX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

439.6
MW (Da)
4.33
ALogP
7
HBA
0
HBD
66.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N3O2S2
MW 439.61
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.55

Activity Summary

EC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.87 4.87 13400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 13400.0 nM 4.87 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -

Data from ChEMBL 36 via Core Engine