Compound Detail

CHEMBL224828

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COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(n2ccnc2)CCC1(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL224828
Phase	Preclinical
Structure Type	MOL
InChI Key	LEOKNFOQHCUMCU-PFLBVIONSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

380.5

MW (Da)

5.74

ALogP

HBA

HBD

44.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.4

Ki 1 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cytochrome P450 26A1 CHEMBL5141	IC50	7.4	6.9233	40.0	3
Unchecked CHEMBL612545	Ki	7.34	7.34	46.0	1
MDA-MB-231 CHEMBL400	IC50	5.12	5.12	7500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cytochrome P450 26A1	IC50	=	40.0	nM	7.4	Inhibition of ATRA-induced CYP26 in human T47D cell microsome assessed as ATRA m...	15615521
Unchecked	Ki	=	46.0	nM	7.34	Inhibition of ATRA hydroxylase in Syrian golden hamster liver microsome assessed...	15615521
Cytochrome P450 26A1	IC50	=	200.0	nM	6.7	Inhibition of ATRA-induced CYP26 in human MCF7 cells assessed ATRA as metabolism...	15615521
Cytochrome P450 26A1	IC50	=	215.0	nM	6.67	Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism...	15615521
MDA-MB-231	IC50	=	7500.0	nM	5.12	Growth inhibition of human MDA-MB-231 cells after 6 days by MTT assay	15615521

PubMed	DOI	Target Context	# Activities
15615521	10.1021/jm0401457	Cytochrome P450 26A1	3
15615521	10.1021/jm0401457	Unchecked	2
15615521	10.1021/jm0401457	MDA-MB-231	1
15615521	10.1021/jm0401457	T47D	1
15615521	10.1021/jm0401457	MCF7	1
15615521	10.1021/jm0401457	LNCaP	1
15615521	10.1021/jm0401457	PC-3	1
22130607	10.1016/j.ejmech.2011.11.010	Unchecked	1

Data from ChEMBL 36 via Core Engine