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Compound Detail

CHEMBL1376622

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CCC(C)n1c(NC(=O)c2ccccc2)c(C#N)c2nc3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1376622
Phase Preclinical
Structure Type MOL
InChI Key IFWNFAINJCODLT-UHFFFAOYSA-N
8
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

369.4
MW (Da)
4.68
ALogP
5
HBA
1
HBD
83.6
PSA (Ų)
0.57
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 C22H19N5O
MW 369.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 6.06
EC50 1 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrolipoyl dehydrogenase
CHEMBL3988585
 IC50 6.06 6.06 870.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 6.01 6.01 984.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 5.65 5.65 2240.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.55 5.55 2820.0 1
SUMO-activating enzyme
CHEMBL2095174
 IC50 5.46 5.27 3510.0 2
Sphingosine 1-phosphate receptor 2
CHEMBL2955
 EC50 5.34 5.34 4604.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8975.0 1
Caspase-3
CHEMBL2334
 IC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrolipoyl dehydrogenase IC50 = 870.0 nM 6.06 Inhibition Assay: The assay was performed in a manner similar to that described ... -
Sentrin-specific protease 6 IC50 = 984.0 nM 6.01 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 2240.0 nM 5.65 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 7 IC50 = 2820.0 nM 5.55 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
SUMO-activating enzyme IC50 = 3510.0 nM 5.46 PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of... -
Sphingosine 1-phosphate receptor 2 EC50 = 4604.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Recept... -
SUMO-activating enzyme IC50 = 8400.0 nM 5.08 PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio... -
Unchecked IC50 = 8975.0 nM 5.05 PubChem BioAssay. Fluorescence-based biochemical high throughput screening dose ... -
Caspase-3 IC50 = 13300.0 nM 4.88 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

Data from ChEMBL 36 via Core Engine