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Compound Detail

CHEMBL1538014

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CCCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1538014
Phase Preclinical
Structure Type MOL
InChI Key XHCYPJDZLUAMST-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.6
MW (Da)
6.37
ALogP
5
HBA
0
HBD
38.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3OS2
MW 431.59
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.82

Activity Summary

EC50 1 meas. best 5.54
IC50 1 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.54 5.54 2900.0 1
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 2900.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 19690.0 nM 4.71 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -

Data from ChEMBL 36 via Core Engine