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Compound Detail

CHEMBL1372163

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COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372163
Phase Preclinical
Structure Type MOL
InChI Key LEXZXNMSSMJPKV-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
4.22
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O3S
MW 338.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.37

Activity Summary

EC50 8 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.32 6.1 479.0 3
Unchecked
CHEMBL612545
 EC50 5.98 5.904 1042.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 479.0 nM 6.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 676.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1042.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1045.0 nM 5.98 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1187.0 nM 5.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 1363.0 nM 5.87 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
BJ EC50 = 1557.0 nM 5.81 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 1732.0 nM 5.76 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -

Data from ChEMBL 36 via Core Engine