Compound Detail

CHEMBL2326002

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CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3n[nH]c4ncccc34)c(F)cc2Cl)CCN1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2326002
Phase	Preclinical
Structure Type	MOL
InChI Key	HXWARSZQGAFXJM-MGPUTAFESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

418.9

MW (Da)

3.00

ALogP

HBA

HBD

90.0

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 10.1

IC50 2 meas. best 7.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase C theta type CHEMBL3920	Ki	10.1	10.1	0.1	1
Protein kinase C epsilon type CHEMBL3582	Ki	9.0	9.0	1.0	1
Protein kinase C eta type CHEMBL3616	Ki	8.46	8.46	3.5	1
Protein kinase C theta type CHEMBL3920	IC50	7.96	7.96	11.0	1
Protein kinase C beta type CHEMBL3045	Ki	7.82	7.115	15.0	2
Protein kinase C delta type CHEMBL2996	Ki	7.8	7.8	16.0	1
Blood CHEMBL613416	IC50	7.16	7.16	70.0	1
Protein kinase C alpha type CHEMBL299	Ki	6.45	6.45	356.0	1
Protein kinase C gamma type CHEMBL2938	Ki	6.14	6.14	725.0	1
Serine/threonine-protein kinase D1 CHEMBL3863	Ki	5.62	5.62	2420.0	1

Parameter	Value	Units	Species
CL	7.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	1671.04	nM	Mus musculus
F	65.0	%	Rattus norvegicus
T1/2	4.7	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	Ki	=	0.08	nM	10.1	Inhibition of full-length recombinant PKC theta (unknown origin) using ERMRPRKRQ...	23398373
Protein kinase C epsilon type	Ki	=	1.0	nM	9.0	Inhibition of PKC epsilon (unknown origin)	23398373
Protein kinase C eta type	Ki	=	3.5	nM	8.46	Inhibition of PKC eta (unknown origin)	23398373
Protein kinase C theta type	IC50	=	11.0	nM	7.96	Inhibition of PKC-theta in human PBMC cells assessed as inhibition of IL-2 after...	23398373
Protein kinase C beta type	Ki	=	15.0	nM	7.82	Inhibition of PKC beta1 (unknown origin)	23398373
Protein kinase C delta type	Ki	=	16.0	nM	7.8	Inhibition of PKC delta (unknown origin) using ERMRPRKRQGSVRRRV as substrate aft...	23398373
Blood	IC50	=	70.0	nM	7.16	Inhibition of PKC theta in human whole blood assessed as IL-2 level after 1 hr b...	23398373
Protein kinase C alpha type	Ki	=	356.0	nM	6.45	Inhibition of PKC alpha (unknown origin) using RRRRRKGSFKRKA as substrate after ...	23398373
Protein kinase C beta type	Ki	=	393.0	nM	6.41	Inhibition of PKC beta2 (unknown origin)	23398373
Protein kinase C gamma type	Ki	=	725.0	nM	6.14	Inhibition of PKC gamma (unknown origin)	23398373
Serine/threonine-protein kinase D1	Ki	=	2420.0	nM	5.62	Inhibition of PKC mu (unknown origin)	23398373

PubMed	DOI	Target Context	# Activities
23398373	10.1021/jm301465a	Unchecked	7
23398373	10.1021/jm301465a	Rattus norvegicus	3
23398373	10.1021/jm301465a	Mus musculus	2
23398373	10.1021/jm301465a	Protein kinase C theta type	2
23398373	10.1021/jm301465a	Protein kinase C beta type	2
23398373	10.1021/jm301465a	Protein kinase C delta type	1
23398373	10.1021/jm301465a	Protein kinase C alpha type	1
23398373	10.1021/jm301465a	Blood	1
23398373	10.1021/jm301465a	Tyrosine-protein kinase Lck	1
23398373	10.1021/jm301465a	Tyrosine-protein kinase ITK/TSK	1
23398373	10.1021/jm301465a	Tyrosine-protein kinase Fyn	1
23398373	10.1021/jm301465a	Tyrosine-protein kinase Lyn	1
23398373	10.1021/jm301465a	Tyrosine-protein kinase ZAP-70	1
23398373	10.1021/jm301465a	RAF proto-oncogene serine/threonine-protein kinase	1
23398373	10.1021/jm301465a	Mitogen-activated protein kinase 3	1
23398373	10.1021/jm301465a	Protein kinase C gamma type	1
23398373	10.1021/jm301465a	Protein kinase C epsilon type	1
23398373	10.1021/jm301465a	Protein kinase C eta type	1
23398373	10.1021/jm301465a	Serine/threonine-protein kinase D1	1
23398373	10.1021/jm301465a	Protein kinase C zeta type	1

Data from ChEMBL 36 via Core Engine