Compound Detail

CHEMBL1575869

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CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1575869
Phase	Preclinical
Structure Type	MOL
InChI Key	ABIGPTDIQKRVCS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.9

MW (Da)

5.16

ALogP

HBA

HBD

83.6

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SUMO-activating enzyme CHEMBL2095174	IC50	6.05	5.4333	890.0	3
Sentrin-specific protease 6 CHEMBL1741215	IC50	6.01	6.01	986.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.7	5.7	1990.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.53	5.53	2960.0	1
Heat shock protein HSP 90-alpha CHEMBL3880	IC50	5.21	5.21	6149.0	1
SUMO E1/E2 CHEMBL3137290	IC50	4.96	4.96	10900.0	1
Unchecked CHEMBL612545	IC50	4.92	4.92	12000.0	1
Caspase-3 CHEMBL2334	IC50	4.91	4.91	12200.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.86	4.86	13700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SUMO-activating enzyme	IC50	=	890.0	nM	6.05	PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of...	-
Sentrin-specific protease 6	IC50	=	986.0	nM	6.01	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 8	IC50	=	1990.0	nM	5.7	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
SUMO-activating enzyme	IC50	=	2820.0	nM	5.55	PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylatio...	-
Sentrin-specific protease 7	IC50	=	2960.0	nM	5.53	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Heat shock protein HSP 90-alpha	IC50	=	6149.0	nM	5.21	PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput s...	-
SUMO E1/E2	IC50	=	10900.0	nM	4.96	PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose res...	-
Unchecked	IC50	=	12000.0	nM	4.92	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Caspase-3	IC50	=	12200.0	nM	4.91	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Apoptotic protease-activating factor 1	IC50	=	13700.0	nM	4.86	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
SUMO-activating enzyme	IC50	=	20000.0	nM	4.7	Biochemical Assay: Through the Molecular Library Probe Production Center Network...	-

Data from ChEMBL 36 via Core Engine