Compound Detail

CHEMBL1360585

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C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1360585
Phase	Preclinical
Structure Type	MOL
InChI Key	OZAAGRUXJFRJMM-HSJPTMTJSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.5

MW (Da)

2.12

ALogP

HBA

HBD

114.1

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.27

EC50 1 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	6.27	6.27	540.0	1
Apoptotic protease-activating factor 1 CHEMBL1795093	EC50	5.77	5.77	1690.0	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.71	5.71	1940.0	1
Unchecked CHEMBL612545	IC50	5.49	5.49	3254.0	1
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	4.75	4.75	17700.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	4.63	4.63	23623.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	540.0	nM	6.27	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Apoptotic protease-activating factor 1	EC50	=	1690.0	nM	5.77	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pa...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	1940.0	nM	5.71	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Unchecked	IC50	=	3254.0	nM	5.49	PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ...	-
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	17700.0	nM	4.75	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	23623.08	nM	4.63	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-

Data from ChEMBL 36 via Core Engine