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Compound Detail

CHEMBL1550640

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CCOC(=O)C1=C(NC(=S)NC(=O)c2ccccc2)c2ccccc2CC1C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1550640
Phase Preclinical
Structure Type MOL
InChI Key HMOHMKQXIUEIPM-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

422.6
MW (Da)
4.09
ALogP
4
HBA
2
HBD
67.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26N2O3S
MW 422.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

EC50 2 meas. best 4.27
IC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.45 5.45 3580.0 1
BJ
CHEMBL614358
 EC50 4.27 4.27 54115.0 1
Unchecked
CHEMBL612545
 EC50 4.22 4.22 60620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3580.0 nM 5.45 PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... -
BJ EC50 = 54115.0 nM 4.27 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 60620.0 nM 4.22 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Data from ChEMBL 36 via Core Engine