Compound Detail

CHEMBL381533

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381533
Phase	Preclinical
Structure Type	MOL
InChI Key	KFCPOTABOSFYOA-SFHVURJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

3.79

ALogP

HBA

HBD

43.8

PSA (Å²)

0.90

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.15

EC50 1 meas. best 7.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	8.15	8.15	7.0	1
A2780 CHEMBL614004	EC50	7.66	7.66	22.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.48	4.48	33000.0	1

Parameter	Value	Units	Species
CL	13.0	mL.min-1.kg-1	Canis lupus familiaris
CL	68.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	1.5	hr	Canis lupus familiaris
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	7.0	nM	8.15	Inhibition of KSP by ATPase assay	16439122
A2780	EC50	=	22.0	nM	7.66	Mitotic arrest in A2780 cells	16439122
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	33000.0	nM	4.48	Inhibitory activity against human hERG receptor expressed in HEK cells	16439122

PubMed	DOI	Target Context	# Activities
16439122	10.1016/j.bmcl.2005.12.094	Canis familiaris	3
16439122	10.1016/j.bmcl.2005.12.094	Rattus norvegicus	3
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

Data from ChEMBL 36 via Core Engine