Compound Detail

CHEMBL1215149

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N#Cc1cc(-c2ccnc(Nc3ccccc3)c2)nc(N2CCNCC2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1215149
Phase	Preclinical
Structure Type	MOL
InChI Key	HXYGELZVZAPWID-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

356.4

MW (Da)

3.17

ALogP

HBA

HBD

76.9

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.3

EC50 1 meas. best 6.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase D1 CHEMBL3863	IC50	8.3	8.3	5.0	1
Serine/threonine-protein kinase D2 CHEMBL4900	IC50	7.46	7.46	35.0	1
Serine/threonine-protein kinase D1 CHEMBL3863	EC50	6.42	6.42	378.0	1

Parameter	Value	Units	Species
AUC	392.07	ng.hr.mL-1	Rattus norvegicus
CL	31.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	231.0	nM	Rattus norvegicus
F	18.0	%	Rattus norvegicus
T1/2	3.1	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase D1	IC50	=	5.0	nM	8.3	Inhibition of PKD1 by TR-FRET assay	20684592
Serine/threonine-protein kinase D2	IC50	=	35.0	nM	7.46	Inhibition of PKD2 by TR-FRET assay	20684592
Serine/threonine-protein kinase D1	EC50	=	378.0	nM	6.42	Inhibition of PKD1 assessed as inhibition of HDAC5 neuclear export	20684592

PubMed	DOI	Target Context	# Activities
20684592	10.1021/jm100076w	Rattus norvegicus	6
20684592	10.1021/jm100076w	Serine/threonine-protein kinase D1	2
20684592	10.1021/jm100076w	Serine/threonine-protein kinase D2	1

Data from ChEMBL 36 via Core Engine