Compound Detail

CHEMBL3786243

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COc1cc(OC)c(OC)cc1/C=C1\C[C@]2(C)[C@H]3CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3786243
Phase	Preclinical
Structure Type	MOL
InChI Key	QNEKSTIUNHRTRX-MXNQQHDISA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

632.9

MW (Da)

9.02

ALogP

HBA

HBD

82.1

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.7	5.31	2000.0	2
A549 CHEMBL392	IC50	5.05	5.05	9000.0	1
MCF7 CHEMBL387	IC50	4.7	4.7	20000.0	1
ADMET CHEMBL612558	IC50	4.4	4.4	40000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2000.0	nM	5.7	Cytotoxicity against human THP1 cells after 48 hrs by MTT assay	26854375
A549	IC50	=	9000.0	nM	5.05	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	26854375
NON-PROTEIN TARGET	IC50	=	12000.0	nM	4.92	Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay	26854375
MCF7	IC50	=	20000.0	nM	4.7	Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay	26854375
ADMET	IC50	=	40000.0	nM	4.4	Cytotoxicity against human FR2 cells after 48 hrs by MTT assay	26854375

PubMed	DOI	Target Context	# Activities
26854375	10.1016/j.ejmech.2016.01.026	NON-PROTEIN TARGET	4
26854375	10.1016/j.ejmech.2016.01.026	A549	2
26854375	10.1016/j.ejmech.2016.01.026	MCF7	2
26854375	10.1016/j.ejmech.2016.01.026	ADMET	2

Data from ChEMBL 36 via Core Engine