Compound Detail

CHEMBL1467976

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O=C(COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2)NC1CCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1467976
Phase	Preclinical
Structure Type	MOL
InChI Key	HJLVADIYJRSVIR-JQIJEIRASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

4.53

ALogP

HBA

HBD

81.4

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.43	5.2367	3750.0	3
Unchecked CHEMBL612545	IC50	5.35	5.35	4421.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.19	5.19	6499.8	1
Runt-related transcription factor 1/Core-binding factor subunit beta CHEMBL2093862	IC50	4.98	4.98	10400.0	1
NS3 CHEMBL1293269	IC50	4.9	4.9	12591.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3750.0	nM	5.43	PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Mint-PDZ and N-ty...	-
Unchecked	IC50	=	4421.0	nM	5.35	PUBCHEM_BIOASSAY: SAR selectivity analysis of spectral interference of small mol...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	5810.0	nM	5.24	PUBCHEM_BIOASSAY: uHTS Homogeneous Terbium Time-Resolved Fluorescence Resonance ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	6499.8	nM	5.19	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	9120.0	nM	5.04	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Runt-related transcription factor 1/Core-binding factor subunit beta	IC50	=	10400.0	nM	4.98	PUBCHEM_BIOASSAY: Identification of compounds inhibiting the binding between the...	-
NS3	IC50	=	12591.0	nM	4.9	PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a...	-

Data from ChEMBL 36 via Core Engine