Compound Detail

CHEMBL262736

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL262736
Phase	Preclinical
Structure Type	MOL
InChI Key	XKFYPIKUIRIHMW-VQTJNVASSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.4

MW (Da)

4.04

ALogP

HBA

HBD

60.8

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.89

EC50 1 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	8.89	8.89	1.3	2
A2780 CHEMBL614004	EC50	8.59	8.59	2.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.11	5.11	7800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	1.3	nM	8.89	Inhibition of KSP by ATPase assay	16439122
Kinesin-like protein KIF11	IC50	=	1.3	nM	8.89	Inhibition of KSP	17095225
A2780	EC50	=	2.6	nM	8.59	Mitotic arrest in A2780 cells	16439122
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	7800.0	nM	5.11	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