Compound Detail

CHEMBL487933

Enter ChEMBL ID:

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

CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL487933
Phase	Preclinical
Structure Type	MOL
InChI Key	JZFSMVXQUWRSIW-BTJIZOSBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

456.7

MW (Da)

7.23

ALogP

HBA

HBD

57.5

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 10 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cocaine esterase CHEMBL3180	IC50	5.16	5.16	6950.0	1
Liver carboxylesterase 1 CHEMBL2265	IC50	4.98	4.98	10530.0	1
RAW264.7 CHEMBL612557	IC50	4.59	4.59	25610.0	1
Polyunsaturated fatty acid 5-lipoxygenase CHEMBL215	IC50	4.38	4.38	42000.0	1
Prostaglandin G/H synthase 1 CHEMBL2949	IC50	4.38	4.38	42000.0	1
Hepatitis B virus CHEMBL613497	IC50	4.33	4.32	47000.0	2
Glycogen phosphorylase, muscle form CHEMBL4696	IC50	4.09	4.09	81283.1	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cocaine esterase	IC50	=	6950.0	nM	5.16	Inhibition of CE2 in human liver microsomes using fluorescein diacetate as subst...	26900660
Liver carboxylesterase 1	IC50	=	10530.0	nM	4.98	Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) ...	26900660
RAW264.7	IC50	=	25610.0	nM	4.59	Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of NO p...	32299661
Polyunsaturated fatty acid 5-lipoxygenase	IC50	=	42000.0	nM	4.38	Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decr...	31774676
Prostaglandin G/H synthase 1	IC50	=	42000.0	nM	4.38	Inhibition of ovine recombinant COX1 assessed as decrease in formation of PGE2 u...	31774676
Hepatitis B virus	IC50	=	47000.0	nM	4.33	Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel...	22520261
Hepatitis B virus	IC50	=	48660.0	nM	4.31	Antiviral activity against Hepatitis B virus infected in human HepG2(2.2.15) cel...	22520261
Glycogen phosphorylase, muscle form	IC50	=	82000.0	nM	4.09	Inhibition of rabbit muscle glycogen phosphorylase A assessed as phosphate relea...	18517260
Glycogen phosphorylase, muscle form	IC50	=	81283.05	nM	4.09	Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos...	21439694
Glycogen phosphorylase, muscle form	IC50	=	82000.0	nM	4.09	Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phos...	21439694

PubMed	DOI	Target Context	# Activities
22520261	10.1016/j.bmcl.2012.03.081	Hepatitis B virus	3
22520261	10.1016/j.bmcl.2012.03.081	Unchecked	3
31774676	10.1021/acs.jnatprod.9b00538	Polyunsaturated fatty acid 5-lipoxygenase	2
32299661	10.1016/j.bmc.2020.115465	RAW264.7	2
26928299	10.1021/acs.jnatprod.5b00641	Pseudomonas aeruginosa	2
26928299	10.1021/acs.jnatprod.5b00641	Staphylococcus aureus	2
31774676	10.1021/acs.jnatprod.9b00538	Prostaglandin G/H synthase 2	2
31774676	10.1021/acs.jnatprod.9b00538	Prostaglandin G/H synthase 1	2
31774676	10.1021/acs.jnatprod.9b00538	Polyunsaturated fatty acid lipoxygenase ALOX15B	2
21439694	10.1016/j.ejmech.2011.02.053	Glycogen phosphorylase, muscle form	2
18517260	10.1021/jm8000949	Glycogen phosphorylase, muscle form	1
28835349	10.1016/j.bmc.2017.08.018	Nuclear factor erythroid 2-related factor 2	1
26900660	10.1016/j.ejmech.2016.02.020	Unchecked	1
26900660	10.1016/j.ejmech.2016.02.020	Cocaine esterase	1
26928299	10.1021/acs.jnatprod.5b00641	Bacillus subtilis	1
26928299	10.1021/acs.jnatprod.5b00641	Streptomyces scabiei	1
26900660	10.1016/j.ejmech.2016.02.020	Liver carboxylesterase 1	1
26928299	10.1021/acs.jnatprod.5b00641	Escherichia coli	1
22520261	10.1016/j.bmcl.2012.03.081	ADMET	1

Data from ChEMBL 36 via Core Engine