Compound Detail

CHEMBL1522300

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COc1ccc(N2Cc3cccc(C(=O)N4CCN(C(=O)c5ccco5)CC4)c3C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1522300
Phase	Preclinical
Structure Type	MOL
InChI Key	KKVJEPPHGWHDKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

445.5

MW (Da)

3.05

ALogP

HBA

HBD

83.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 5.84

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Eukaryotic translation initiation factor 4H CHEMBL1293274	IC50	5.84	5.84	1430.0	1
Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361	IC50	5.51	5.51	3096.2	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.37	5.37	4243.0	1
Estrogen receptor beta CHEMBL242	IC50	5.22	5.22	5993.6	1
DNA (cytosine-5)-methyltransferase 1 CHEMBL1993	IC50	5.04	5.04	9040.0	1
Estrogen receptor CHEMBL206	IC50	5.01	5.01	9795.2	1
Polyadenylate-binding protein 1 CHEMBL1293286	IC50	4.99	4.99	10200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Eukaryotic translation initiation factor 4H	IC50	=	1430.0	nM	5.84	PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation ...	-
Induced myeloid leukemia cell differentiation protein Mcl-1	IC50	=	3096.22	nM	5.51	PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	4243.0	nM	5.37	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Estrogen receptor beta	IC50	=	5993.57	nM	5.22	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Res...	-
DNA (cytosine-5)-methyltransferase 1	IC50	=	9040.0	nM	5.04	PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen...	-
Estrogen receptor	IC50	=	9795.21	nM	5.01	PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re...	-
Polyadenylate-binding protein 1	IC50	=	10200.0	nM	4.99	PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation ...	-

Data from ChEMBL 36 via Core Engine