Compound Detail

CHEMBL22661

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)O)[C@H]1CCC1=CCc2c(OC(C)=O)ccc(OC(C)=O)c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22661
Phase	Preclinical
Structure Type	MOL
InChI Key	QVTQITKVBODDRD-FRSWTRFNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

494.6

MW (Da)

6.21

ALogP

HBA

HBD

89.9

PSA (Å²)

0.29

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.6	5.6	2500.0	1
A549 CHEMBL392	IC50	5.6	5.6	2500.0	1
SK-MEL-28 CHEMBL614919	IC50	5.3	5.3	5000.0	1
HT-29 CHEMBL384	IC50	5.0	5.0	10100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	2500.0	nM	5.6	Cytotoxic Activity against cultured cells of P-388 murine leukemia.	11312925
A549	IC50	=	2500.0	nM	5.6	Cytotoxic activity against cultured cells of A-549 human lung carcinoma.	11312925
SK-MEL-28	IC50	=	5000.0	nM	5.3	Cytotoxic activity against cultured cells of MEL-28 malign human melanoma.	11312925
HT-29	IC50	=	10100.0	nM	5.0	Cytotoxic activity against cultured cells of HT-29 human colon carcinoma.	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