Compound Detail

CHEMBL2429903

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CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccco2)=C(O)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2429903
Phase	Preclinical
Structure Type	MOL
InChI Key	RKMJIQVIUDDIGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

358.4

MW (Da)

4.77

ALogP

HBA

HBD

87.7

PSA (Å²)

0.81

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.52	7.52	30.0	1
NCI-H460 CHEMBL396	IC50	7.52	7.52	30.0	1
SF-268 CHEMBL613977	IC50	7.52	7.52	30.0	1
ADMET CHEMBL612558	IC50	7.22	7.22	60.0	1
WI-38 CHEMBL614391	IC50	7.1	7.1	80.0	1
PrEC CHEMBL614239	IC50	6.48	6.48	330.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SF-268	IC50	=	30.0	nM	7.52	Cytotoxicity against human SF268 cells assessed as growth inhibition after 48 hr...	-
NCI-H460	IC50	=	30.0	nM	7.52	Cytotoxicity against human NCI-H460 cells assessed as growth inhibition after 48...	-
MCF7	IC50	=	30.0	nM	7.52	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs...	-
ADMET	IC50	=	60.0	nM	7.22	Cytotoxicity against human NCM460 cells assessed as growth inhibition after 48 h...	-
WI-38	IC50	=	80.0	nM	7.1	Cytotoxicity against human WI38 cells assessed as growth inhibition after 48 hrs...	-
PrEC	IC50	=	330.0	nM	6.48	Cytotoxicity against human PrEC assessed as growth inhibition after 48 hrs by tr...	-

PubMed	DOI	Target Context	# Activities
-	10.1007/s00044-013-0712-3	ADMET	3
-	10.1007/s00044-013-0712-3	PrEC	3
-	10.1007/s00044-013-0712-3	WI-38	3
-	10.1007/s00044-013-0712-3	SF-268	2
-	10.1007/s00044-013-0712-3	NCI-H460	2
-	10.1007/s00044-013-0712-3	MCF7	2

Data from ChEMBL 36 via Core Engine