Compound Detail

CHEMBL1223795

CRYPTOCARYANONE A

Enter ChEMBL ID:

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

O=C1C[C@@H]2C3=C(C=C[C@@H]2O1)O[C@@H](c1ccccc1)CC3=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1223795
Name	CRYPTOCARYANONE A
Phase	Preclinical
Structure Type	MOL
InChI Key	VISHTIMCJNWYLP-CORIIIEPSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

282.3

MW (Da)

2.47

ALogP

HBA

HBD

52.6

PSA (Å²)

0.74

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
KB CHEMBL398	IC50	5.6	5.6	2500.0	1
NCI-H460 CHEMBL396	IC50	5.37	5.37	4300.0	1
SF-268 CHEMBL613977	IC50	5.3	5.3	5000.0	1
MCF7 CHEMBL387	IC50	5.29	5.29	5100.0	1
HT-29 CHEMBL384	IC50	4.96	4.96	10900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
KB	IC50	=	2500.0	nM	5.6	Cytotoxicity against human KB cells	20704331
NCI-H460	IC50	=	4300.0	nM	5.37	Cytotoxicity against human NCI-H460 cells after 72 hrs by MTS reduction assay	20704331
SF-268	IC50	=	5000.0	nM	5.3	Cytotoxicity against human SF268 cells after 72 hrs by MTS reduction assay	20704331
MCF7	IC50	=	5100.0	nM	5.29	Cytotoxicity against human MCF7 cells after 72 hrs by MTS reduction assay	20704331
HT-29	IC50	=	10900.0	nM	4.96	Cytotoxicity against human HT-29 cells	24344605

PubMed	DOI	Target Context	# Activities
20704331	10.1021/np100014j	MCF7	1
20704331	10.1021/np100014j	NCI-H460	1
20704331	10.1021/np100014j	SF-268	1
20704331	10.1021/np100014j	KB	1
24344605	10.1021/np400809w	HT-29	1

Data from ChEMBL 36 via Core Engine