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Compound Detail

CHEMBL1420768

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S=C(NCc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1420768
Phase Preclinical
Structure Type MOL
InChI Key PGEUPHCPTIVPMT-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

334.9
MW (Da)
4.27
ALogP
1
HBA
2
HBD
24.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23ClN2S
MW 334.92
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.27

Activity Summary

IC50 2 meas. best 6.16
EC50 1 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.79 700.0 2
Unchecked
CHEMBL612545
 EC50 5.47 5.47 3414.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 PUBCHEM_BIOASSAY: High Throughput Screening Assay used to Identify Novel Compoun... -
Unchecked EC50 = 3414.0 nM 5.47 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 3830.0 nM 5.42 PUBCHEM_BIOASSAY: A High Throughput Confirmatory Assay used to Identify Novel Co... -

Data from ChEMBL 36 via Core Engine