Compound Detail

CHEMBL1449293

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cccc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccccc2)c1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1449293
Phase	Preclinical
Structure Type	MOL
InChI Key	GKXDMFIXVDWJCS-UHFFFAOYSA-N
Parent Compound	CHEMBL1620935
Active Moiety	CHEMBL1620935

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

3.45

ALogP

HBA

HBD

70.7

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 5.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219	IC50	5.33	5.33	4670.0	1
Mothers against decapentaplegic homolog 3 CHEMBL1293258	IC50	5.02	5.02	9462.0	1
Heat shock 70 kDa protein 1A CHEMBL5460	IC50	4.94	4.64	11400.0	2
Heat shock protein HSP90 CHEMBL2095165	IC50	4.8	4.8	15656.8	1
Estrogen receptor beta CHEMBL242	IC50	4.35	4.35	44594.2	1
Nuclear receptor subfamily 4immunitygroup A member 1 CHEMBL1293229	IC50	4.13	4.13	73614.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein phosphatase non-receptor type 7	IC50	=	4670.0	nM	5.33	PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Targ...	-
Mothers against decapentaplegic homolog 3	IC50	=	9462.0	nM	5.02	PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Dose Response Confirmatio...	-
Heat shock 70 kDa protein 1A	IC50	=	11400.0	nM	4.94	PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibito...	-
Heat shock protein HSP90	IC50	=	15656.8	nM	4.8	PUBCHEM_BIOASSAY: Tumor Hsp90 Inhibitors Dose Response Confirmation. (Class of a...	-
Estrogen receptor beta	IC50	=	44594.2	nM	4.35	PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Se...	-
Heat shock 70 kDa protein 1A	IC50	=	45400.0	nM	4.34	PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class o...	-
Nuclear receptor subfamily 4immunitygroup A member 1	IC50	=	73614.0	nM	4.13	PUBCHEM_BIOASSAY: High Throughput Fluorescence Polarization Screen for Bcl-B Phe...	-

Data from ChEMBL 36 via Core Engine