Compound Detail

CHEMBL4448429

Enter ChEMBL ID:

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

CCCCNC(=O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4448429
Phase	Preclinical
Structure Type	MOL
InChI Key	QCZOVLATZXPSFR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

305.5

MW (Da)

4.52

ALogP

HBA

HBD

49.3

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 5.16

Kd 1 meas. best 4.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Nuclear receptor subfamily 5 group A member 2 CHEMBL3544	Ki	5.16	5.16	7000.0	1
Steroidogenic factor 1 CHEMBL4666	Ki	4.46	4.46	34670.0	1
Nuclear receptor subfamily 5 group A member 2 CHEMBL3544	Kd	4.2	4.2	62900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Nuclear receptor subfamily 5 group A member 2	Ki	=	7000.0	nM	5.16	Displacement of 6N-FAM from human LRH1 LBD (299 to 541 residues) expressed in Es...	32184971
Steroidogenic factor 1	Ki	=	34670.0	nM	4.46	Displacement of 6N-FAM from SF1 LBD (218 to 461 residues) (unknown origin) expre...	32184971
Nuclear receptor subfamily 5 group A member 2	Kd	=	62900.0	nM	4.2	Binding affinity to N-terminal His6-tagged human LRH1 LBD (294 to 541 residues) ...	32184971

PubMed	DOI	Target Context	# Activities
32184971	10.1021/acsmedchemlett.9b00442	Nuclear receptor subfamily 5 group A member 2	2
32184971	10.1021/acsmedchemlett.9b00442	Steroidogenic factor 1	1
34839661	10.1021/acs.jmedchem.1c01663	Nuclear receptor subfamily 5 group A member 2	1

Data from ChEMBL 36 via Core Engine