Compound Detail

CHEMBL3735995

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C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)Nc4ccccc4N)[C@H]3[C@@H]1CC[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735995
Phase	Preclinical
Structure Type	MOL
InChI Key	ZBFIGLQDWMMMBL-LVQRKLQESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

546.8

MW (Da)

7.96

ALogP

HBA

HBD

95.6

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	6.68	6.41	210.0	2
MCF7 CHEMBL387	IC50	5.72	5.72	1900.0	1
Histone deacetylase 3 CHEMBL1829	IC50	5.5	5.5	3180.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	210.0	nM	6.68	Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing...	26613635
Estrogen receptor	IC50	=	720.0	nM	6.14	Antagonist activity at ERalpha in human T47D-KBLuc cells assessed as inhibition ...	26613635
MCF7	IC50	=	1900.0	nM	5.72	Antiproliferative activity against human MCF7 cells treated for 48 hrs followed ...	26613635
Histone deacetylase 3	IC50	=	3180.0	nM	5.5	Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate after 3...	26613635

PubMed	DOI	Target Context	# Activities
26613635	10.1016/j.bmc.2015.11.005	Estrogen receptor	3
26613635	10.1016/j.bmc.2015.11.005	Histone deacetylase 3	1
26613635	10.1016/j.bmc.2015.11.005	Histone deacetylase 6	1
26613635	10.1016/j.bmc.2015.11.005	MCF7	1

Data from ChEMBL 36 via Core Engine