Compound Detail

CHEMBL1797142

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1797142
Phase	Preclinical
Structure Type	MOL
InChI Key	JXAQIRMTFVLMTK-DKCYGXGMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

469.7

MW (Da)

7.70

ALogP

HBA

HBD

69.9

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 4.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	4.41	4.245	39200.0	2
J774.A1 CHEMBL614040	IC50	4.38	4.38	41300.0	1
ADMET CHEMBL612558	IC50	4.07	4.07	85510.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	39200.0	nM	4.41	Inhibition of LPS-induced NO production in mouse RAW264.7 cells compound preincu...	25113933
J774.A1	IC50	=	41300.0	nM	4.38	Inhibition of LPS-induced NO production in mouse J774A1 cells compound preincuba...	25113933
RAW264.7	IC50	=	82350.0	nM	4.08	Cytotoxicity mouse RAW264.7 cells assessed as cell viability by MTT assay relati...	25113933
ADMET	IC50	=	85510.0	nM	4.07	Cytotoxicity against mouse J774A1 cells assessed as cell viability by MTT assay ...	25113933

PubMed	DOI	Target Context	# Activities
21439694	10.1016/j.ejmech.2011.02.053	Glycogen phosphorylase, muscle form	2
25113933	10.1016/j.bmcl.2014.07.056	RAW264.7	2
25113933	10.1016/j.bmcl.2014.07.056	J774.A1	1
25113933	10.1016/j.bmcl.2014.07.056	ADMET	1

Data from ChEMBL 36 via Core Engine