Compound Detail

CHEMBL4851466

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C[C@H](CCC(F)(F)C(C)(C)O)[C@H]1CC[C@H]2/C(=C/Cn3nnnc3-c3ccccc3)CCC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4851466
Phase	Preclinical
Structure Type	MOL
InChI Key	DWFMUZPUTXAFRD-KWGQGYHHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

472.6

MW (Da)

6.31

ALogP

HBA

HBD

63.8

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 6.14

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sterol regulatory element-binding protein 1 CHEMBL4630818	IC50	6.14	6.14	722.7	1
Unchecked CHEMBL612545	IC50	5.46	5.46	3500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sterol regulatory element-binding protein 1	IC50	=	722.7	nM	6.14	Inhibition of SREBP (unknown origin) expressed in CHO-K1 cells by luciferase rep...	33899473
Unchecked	IC50	=	3500.0	nM	5.46	Inhibition of SREBP/SCAP (unknown origin) transfected with CHO-K1 cells cotransf...	37859714

PubMed	DOI	Target Context	# Activities
33899473	10.1021/acs.jmedchem.0c02179	Unchecked	8
33899473	10.1021/acs.jmedchem.0c02179	Sterol regulatory element-binding protein 1	6
33899473	10.1021/acs.jmedchem.0c02179	Mus musculus	5
33899473	10.1021/acs.jmedchem.0c02179	Sterol regulatory element-binding protein cleavage-activating protein	3
37859714	10.1039/d3md00352c	Unchecked	3
33899473	10.1021/acs.jmedchem.0c02179	ADMET	2
33899473	10.1021/acs.jmedchem.0c02179	CHO	1

Data from ChEMBL 36 via Core Engine