Compound Detail

CHEMBL1417815

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CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1417815
Phase	Preclinical
Structure Type	MOL
InChI Key	HEAMIFJGVRILPU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

2.73

ALogP

HBA

HBD

95.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.1

EC50 2 meas. best 4.48

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sentrin-specific protease 6 CHEMBL1741215	IC50	6.1	6.1	802.0	1
Sentrin-specific protease 7 CHEMBL1741213	IC50	5.87	5.87	1360.0	1
Sentrin-specific protease 8 CHEMBL1741207	IC50	5.69	5.69	2060.0	1
Unchecked CHEMBL612545	IC50	5.22	5.22	5980.0	1
Caspase-3 CHEMBL2334	IC50	5.21	5.21	6150.0	1
Mitochondrial import inner membrane translocase subunit TIM23 CHEMBL1741180	IC50	4.85	4.85	14100.0	1
RNA-editing ligase 1, mitochondrial CHEMBL4105928	IC50	4.82	4.82	15094.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	IC50	4.59	4.59	25900.0	1
Unchecked CHEMBL612545	EC50	4.48	4.475	33194.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sentrin-specific protease 6	IC50	=	802.0	nM	6.1	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 7	IC50	=	1360.0	nM	5.87	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Sentrin-specific protease 8	IC50	=	2060.0	nM	5.69	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s...	-
Unchecked	IC50	=	5980.0	nM	5.22	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-...	-
Caspase-3	IC50	=	6150.0	nM	5.21	PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p...	-
Mitochondrial import inner membrane translocase subunit TIM23	IC50	=	14100.0	nM	4.85	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o...	-
RNA-editing ligase 1, mitochondrial	IC50	=	15094.0	nM	4.82	PubChem BioAssay. Fluorescence-based biochemical high throughput dose response a...	-
Apoptotic protease-activating factor 1	IC50	=	25900.0	nM	4.59	PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore...	-
Unchecked	EC50	=	33194.0	nM	4.48	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-
Unchecked	EC50	=	34080.0	nM	4.47	PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the...	-

Data from ChEMBL 36 via Core Engine