Compound Detail

CHEMBL206115

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N[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1cccc(O)c1)C1CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL206115
Phase	Preclinical
Structure Type	MOL
InChI Key	FUAKCAYITOKHOL-PMACEKPBSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.37

ALogP

HBA

HBD

66.6

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 9.3

EC50 1 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	9.3	9.3	0.5	2
A2780 CHEMBL614004	EC50	8.52	8.52	3.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.25	5.25	5600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	0.5	nM	9.3	Inhibition of KSP by ATPase assay	16439122
Kinesin-like protein KIF11	IC50	=	0.5	nM	9.3	Inhibition of KSP	17095225
A2780	EC50	=	3.0	nM	8.52	Mitotic arrest in A2780 cells	16439122
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5600.0	nM	5.25	Inhibitory activity against human hERG receptor expressed in HEK cells	16439122

PubMed	DOI	Target Context	# Activities
16439122	10.1016/j.bmcl.2005.12.094	Kinesin-like protein KIF11	1
16439122	10.1016/j.bmcl.2005.12.094	A2780	1
16439122	10.1016/j.bmcl.2005.12.094	Voltage-gated inwardly rectifying potassium channel KCNH2	1
17095225	10.1016/j.bmcl.2006.10.083	Kinesin-like protein KIF11	1

Data from ChEMBL 36 via Core Engine