Compound Detail

CHEMBL4453941

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CC(C)(C#N)c1cccc(-c2ccnc3[nH]ccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4453941
Phase	Preclinical
Structure Type	MOL
InChI Key	FHISAROGPSYNME-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

262.3

MW (Da)

3.43

ALogP

HBA

HBD

65.4

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	8.52	8.52	3.0	1
Protein kinase C theta type CHEMBL3920	Ki	8.52	8.52	3.0	1
Rho-associated protein kinase CHEMBL2111459	Ki	8.22	8.22	6.0	1
Protein kinase C delta type CHEMBL2996	Ki	7.92	7.92	12.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.89	7.89	13.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.0	7.0	100.0	1
Protein kinase C alpha type CHEMBL299	Ki	6.96	6.96	110.0	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.96	6.96	110.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.68	6.68	210.0	1

Parameter	Value	Units	Species
CL	42.0	mL.min-1.kg-1	Rattus norvegicus
T1/2	0.3	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein kinase C theta type	Ki	=	3.0	nM	8.52	Inhibition of human recombinant full length His tagged PKC theta expressed in ba...	31417666
Tyrosine-protein kinase JAK3	Ki	=	3.0	nM	8.52	Inhibition of JAK3 (unknown origin)	31417666
Rho-associated protein kinase	Ki	=	6.0	nM	8.22	Inhibition of ROCK (unknown origin) using Myelin Basic Protein as substrate incu...	31417666
Protein kinase C delta type	Ki	=	12.0	nM	7.92	Inhibition of recombinant full length PKC delta (unknown origin) using ERMRPRKR-...	31417666
Tyrosine-protein kinase JAK2	Ki	=	13.0	nM	7.89	Inhibition of JAK2 (unknown origin) using polyE4Y peptide as substrate incubated...	31417666
Receptor-type tyrosine-protein kinase FLT3	Ki	=	100.0	nM	7.0	Inhibition of FLT3 (unknown origin) using polyE4Y peptide as substrate incubated...	31417666
Protein kinase C alpha type	Ki	=	110.0	nM	6.96	Inhibition of recombinant full length PKC alpha (unknown origin) using RRRRRKGSF...	31417666
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	110.0	nM	6.96	Inhibition of protein kinase A (unknown origin) using Kemptide (LRRASLG) as subs...	31417666
Glycogen synthase kinase-3 beta	Ki	=	210.0	nM	6.68	Inhibition of GSK-3beta (unknown origin) using HSSPHQS(PO3H2)EDEEE peptide as su...	31417666

PubMed	DOI	Target Context	# Activities
31417666	10.1021/acsmedchemlett.9b00134	ADMET	5
31417666	10.1021/acsmedchemlett.9b00134	Protein kinase C theta type	1
31417666	10.1021/acsmedchemlett.9b00134	Protein kinase C alpha type	1
31417666	10.1021/acsmedchemlett.9b00134	Protein kinase C delta type	1
31417666	10.1021/acsmedchemlett.9b00134	cAMP-dependent protein kinase catalytic subunit alpha	1
31417666	10.1021/acsmedchemlett.9b00134	Glycogen synthase kinase-3 beta	1
31417666	10.1021/acsmedchemlett.9b00134	Rho-associated protein kinase	1
31417666	10.1021/acsmedchemlett.9b00134	Tyrosine-protein kinase JAK3	1
31417666	10.1021/acsmedchemlett.9b00134	Receptor-type tyrosine-protein kinase FLT3	1
31417666	10.1021/acsmedchemlett.9b00134	Tyrosine-protein kinase JAK2	1
31417666	10.1021/acsmedchemlett.9b00134	No relevant target	1

Data from ChEMBL 36 via Core Engine