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Compound Detail

CHEMBL1374715

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Cc1cccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1374715
Phase Preclinical
Structure Type MOL
InChI Key WNIUAMDYECDYGY-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
3.49
ALogP
5
HBA
1
HBD
86.1
PSA (Ų)
0.69
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 C21H16N4O2S
MW 388.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.86

Activity Summary

EC50 7 meas. best 6.34
IC50 1 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 EC50 6.34 5.77 460.0 3
Unchecked
CHEMBL612545
 IC50 6.24 6.24 580.4 1
Unchecked
CHEMBL612545
 EC50 6.09 5.8425 804.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ EC50 = 460.0 nM 6.34 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked IC50 = 580.44 nM 6.24 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
BJ EC50 = 583.0 nM 6.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 804.0 nM 6.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1417.0 nM 5.85 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 1595.0 nM 5.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 2359.0 nM 5.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
BJ EC50 = 18031.0 nM 4.74 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -

Data from ChEMBL 36 via Core Engine