Compound Detail

CHEMBL277663

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COC(=O)[C@@]1(C)CCC[C@@]2(C)C1CC[C@@]1(CO1)[C@@H]2CCc1ccc2c(OC(C)=O)ccc(OC(C)=O)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL277663
Phase	Preclinical
Structure Type	MOL
InChI Key	GZIPUTSUCRIHBV-TVLHWPCQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

522.6

MW (Da)

5.79

ALogP

HBA

HBD

91.4

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HT-29 CHEMBL384	IC50	6.3	6.3	500.0	1
A549 CHEMBL392	IC50	6.3	6.3	500.0	1
SK-MEL-28 CHEMBL614919	IC50	6.3	6.3	500.0	1
P388 CHEMBL389	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A549	IC50	=	500.0	nM	6.3	Cytotoxic activity against cultured cells of A-549 human lung carcinoma.	11312925
HT-29	IC50	=	500.0	nM	6.3	Cytotoxic activity against cultured cells of HT-29 human colon carcinoma.	11312925
SK-MEL-28	IC50	=	500.0	nM	6.3	Cytotoxic activity against cultured cells of MEL-28 malign human melanoma.	11312925
P388	IC50	=	1000.0	nM	6.0	Cytotoxic Activity against cultured cells of P-388 murine leukemia.	11312925

PubMed	DOI	Target Context	# Activities
11312925	10.1021/jm001048q	P388	1
11312925	10.1021/jm001048q	A549	1
11312925	10.1021/jm001048q	HT-29	1
11312925	10.1021/jm001048q	SK-MEL-28	1

Data from ChEMBL 36 via Core Engine