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Compound Detail

CHEMBL1528529

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COc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nnc2c3ccccc3c(C)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1528529
Phase Preclinical
Structure Type MOL
InChI Key CCIVPPJSMAQGMQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
1.56
ALogP
9
HBA
1
HBD
113.2
PSA (Ų)
0.44
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 C23H26N6O4S
MW 482.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4080.0 nM 5.39 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -

Data from ChEMBL 36 via Core Engine