Compound Detail

CHEMBL5426160

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Cc1c(OCCNCCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@H](C)C(=O)O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5426160
Phase	Preclinical
Structure Type	MOL
InChI Key	JMHAEPDWKOSCPH-RJYGXOMWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

500.6

MW (Da)

4.40

ALogP

HBA

HBD

90.5

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 6 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Estrogen receptor CHEMBL206	IC50	9.4	9.0717	0.4	6

Parameter	Value	Units	Species
Fu	0.15	-	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Estrogen receptor	IC50	=	0.3981	nM	9.4	Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ...	36727211
Estrogen receptor	IC50	=	0.43	nM	9.37	MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog...	-
Estrogen receptor	IC50	=	1.2	nM	8.92	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Estrogen receptor	IC50	=	1.2	nM	8.92	Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept...	-
Estrogen receptor	IC50	=	1.2	nM	8.92	ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec...	-
Estrogen receptor	IC50	=	1.259	nM	8.9	Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive...	36727211

PubMed	DOI	Target Context	# Activities
36727211	10.1021/acs.jmedchem.2c01964	Estrogen receptor	5
36727211	10.1021/acs.jmedchem.2c01964	ADMET	3
36727211	10.1021/acs.jmedchem.2c01964	No relevant target	1
36727211	10.1021/acs.jmedchem.2c01964	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine