Compound Detail

CHEMBL22656

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C=C1CCC2[C@](C)(CCC[C@]2(C)C(=O)OC)[C@H]1CCC1=CCC2=C(C1)C(=O)C=C(C)C2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL22656
Phase	Preclinical
Structure Type	MOL
InChI Key	GSEJHFFGUYRNIV-ICVFXMMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.6

MW (Da)

5.83

ALogP

HBA

HBD

60.4

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P388 CHEMBL389	IC50	5.96	5.96	1100.0	1
A549 CHEMBL392	IC50	5.96	5.96	1100.0	1
HT-29 CHEMBL384	IC50	5.64	5.64	2300.0	1
SK-MEL-28 CHEMBL614919	IC50	5.64	5.64	2300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P388	IC50	=	1100.0	nM	5.96	Cytotoxic Activity against cultured cells of P-388 murine leukemia.	11312925
A549	IC50	=	1100.0	nM	5.96	Cytotoxic activity against cultured cells of A-549 human lung carcinoma.	11312925
HT-29	IC50	=	2300.0	nM	5.64	Cytotoxic activity against cultured cells of HT-29 human colon carcinoma.	11312925
SK-MEL-28	IC50	=	2300.0	nM	5.64	Cytotoxic activity against cultured cells of MEL-28 malign human melanoma.	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