Compound Detail

CHEMBL463246

ALPHA-CONIDENDRIN

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COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@H]3C(=O)OC[C@H]23)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL463246
Name	ALPHA-CONIDENDRIN
Phase	Preclinical
Structure Type	MOL
InChI Key	CAYMSCGTKZIVTN-TYILLQQXSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

2.59

ALogP

HBA

HBD

85.2

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 3A4 CHEMBL340	IC50	6.7	6.7	200.0	1
Cytochrome P450 2D6 CHEMBL289	IC50	4.75	4.75	17700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.54	4.54	28500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 3A4	IC50	=	200.0	nM	6.7	Inhibition of CYP3A4 after 30 mins by fluorometric assay	21138310
Cytochrome P450 2D6	IC50	=	17700.0	nM	4.75	Inhibition of CYP2D6 after 30 mins by fluorometric assay	21138310
NON-PROTEIN TARGET	IC50	=	28500.0	nM	4.54	Antineuroinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-...	24224862

PubMed	DOI	Target Context	# Activities
12444707	10.1021/np020235j	HT-1080	1
12444707	10.1021/np020235j	NON-PROTEIN TARGET	1
19541489	10.1016/j.bmc.2009.06.010	NON-PROTEIN TARGET	1
19541489	10.1016/j.bmc.2009.06.010	BL-41	1
19541489	10.1016/j.bmc.2009.06.010	Unchecked	1
21138310	10.1021/np100665j	Cytochrome P450 3A4	1
21138310	10.1021/np100665j	Cytochrome P450 2D6	1
24224862	10.1021/np4005322	ADMET	1
24224862	10.1021/np4005322	NON-PROTEIN TARGET	1
28240909	10.1021/acs.jnatprod.7b00006	Unchecked	1
28240909	10.1021/acs.jnatprod.7b00006	HeLa	1
28581744	10.1021/acs.jnatprod.7b00171	Unchecked	1

Data from ChEMBL 36 via Core Engine