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Compound Detail

CHEMBL1563484

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CCOC(=O)c1c(NC(=O)CSc2n[nH]c3c4ccccc4nc-3n2)sc2c1CCN(C)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1563484
Phase Preclinical
Structure Type MOL
InChI Key SHEOUXMRZRNUIS-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.41
ALogP
9
HBA
2
HBD
113.1
PSA (Ų)
0.32
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 C22H22N6O3S2
MW 482.59
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.95

Activity Summary

EC50 1 meas. best 6.79
IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.79 6.79 161.0 1
Unchecked
CHEMBL612545
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 161.0 nM 6.79 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 10000.0 nM 5.0 PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... -

Data from ChEMBL 36 via Core Engine