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Compound Detail

CHEMBL1351385

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Cc1ccc2nc(N(CCCN(C)C)C(=O)CCc3ccccc3)sc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1351385
Phase Preclinical
Structure Type MOL
InChI Key GYUPCMKBIUDSOZ-UHFFFAOYSA-N
Parent Compound CHEMBL1617545
Active Moiety CHEMBL1617545
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.6
MW (Da)
4.52
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28ClN3OS
MW 418.01
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.96

Activity Summary

EC50 2 meas. best 4.78
IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.8 5.135 1576.7 2
Unchecked
CHEMBL612545
 EC50 4.78 4.78 16594.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1576.67 nM 5.8 PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits ... -
Unchecked EC50 = 16628.0 nM 4.78 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 16594.0 nM 4.78 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked IC50 = 34111.67 nM 4.47 PubChem BioAssay. Dry powder dose response confirmation of uHTS inhibitor hits o... -

Data from ChEMBL 36 via Core Engine