Compound Detail

CHEMBL511398

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CC1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C\C=C\1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL511398
Phase	Preclinical
Structure Type	MOL
InChI Key	CMYNODDHYRKQSA-UPKVHMKOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

475.6

MW (Da)

4.65

ALogP

HBA

HBD

96.7

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 6.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.6	6.6	250.0	1
NCI-H460 CHEMBL396	IC50	6.46	6.46	345.0	1
SF-268 CHEMBL613977	IC50	6.41	6.41	390.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.4	6.4	395.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	250.0	nM	6.6	Cytotoxicity against human MCF7 cells after 3 days by SRB assay	14575429
NCI-H460	IC50	=	345.0	nM	6.46	Cytotoxicity against human NCI-H460 cells after 3 days by SRB assay	14575429
SF-268	IC50	=	390.0	nM	6.41	Cytotoxicity against human SF268 cells after 3 days by SRB assay	14575429
NON-PROTEIN TARGET	IC50	=	395.0	nM	6.4	Cytotoxicity against human NCI/ADR cells after 3 days by SRB assay	14575429

PubMed	DOI	Target Context	# Activities
14575429	10.1021/np030218+	MCF7	1
14575429	10.1021/np030218+	NON-PROTEIN TARGET	1
14575429	10.1021/np030218+	SF-268	1
14575429	10.1021/np030218+	NCI-H460	1

Data from ChEMBL 36 via Core Engine