Compound Detail

CHEMBL401476

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CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNCC1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL401476
Phase	Preclinical
Structure Type	MOL
InChI Key	MBPICXUBVCOQJO-UKILVPOCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

2.98

ALogP

HBA

HBD

57.2

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.37

EC50 1 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Kinesin-like protein KIF11 CHEMBL4581	IC50	8.37	8.37	4.3	1
A2780 CHEMBL614004	EC50	8.3	8.3	5.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.34	5.34	4600.0	1

Parameter	Value	Units	Species
CL	40.0	mL.min-1.kg-1	Canis lupus familiaris
T1/2	3.5	hr	Canis lupus familiaris

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Kinesin-like protein KIF11	IC50	=	4.3	nM	8.37	Inhibition of kinesin spindle protein	17804233
A2780	EC50	=	5.0	nM	8.3	Mitotic arrest in human A2780 cells assessed as G2/M block after 16 hrs	17804233
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	4600.0	nM	5.34	Inhibition of hERG expressed in HEK cells	17804233

PubMed	DOI	Target Context	# Activities
17804233	10.1016/j.bmcl.2007.07.067	Canis familiaris	2
17804233	10.1016/j.bmcl.2007.07.067	Kinesin-like protein KIF11	1
17804233	10.1016/j.bmcl.2007.07.067	A2780	1
17804233	10.1016/j.bmcl.2007.07.067	Unchecked	1
17804233	10.1016/j.bmcl.2007.07.067	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine