Compound Detail

CHEMBL5179988

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CC(C)(N)CNc1nn2c(-c3ccc(F)cc3F)cnc2s1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5179988
Phase	Preclinical
Structure Type	MOL
InChI Key	ZJKIGHOTHYACFW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.4

MW (Da)

2.89

ALogP

HBA

HBD

68.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 7 meas. best 8.0

IC50 2 meas. best 7.96

EC50 1 meas. best 7.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase haspin CHEMBL1075163	Kd	8.0	8.0	10.0	1
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	7.96	7.96	11.0	1
Plasmodium falciparum CHEMBL364	EC50	7.6	7.6	25.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	7.0	7.0	100.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Kd	7.0	7.0	100.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	6.7	6.7	200.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	6.7	6.7	200.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Kd	6.7	6.7	200.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	5.82	5.82	1500.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.66	4.66	22000.0	1

Parameter	Value	Units	Species
AUC	8400.0	ng.hr.mL-1	Mus musculus
AUC	87100.0	ng.hr.mL-1	Mus musculus
AUC	6200.0	ng.hr.mL-1	Mus musculus
AUC	57300.0	ng.hr.mL-1	Mus musculus
CL	25.0	mL.min-1.g-1	Homo sapiens
CL	32.0	mL.min-1.g-1	Rattus norvegicus
CL	25.0	mL.min-1.g-1	Mus musculus
Cmax	10823.51	nM	Mus musculus
Cmax	1422.52	nM	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase haspin	Kd	=	10.0	nM	8.0	Binding affinity to human HASPIN	35229610
Serine/threonine-protein kinase haspin	IC50	=	11.0	nM	7.96	Inhibition of human Haspin kinase domain using histone H3 biotin peptide as subs...	35229610
Plasmodium falciparum	EC50	=	25.0	nM	7.6	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	35229610
Receptor-type tyrosine-protein kinase FLT3	Kd	=	100.0	nM	7.0	Binding affinity to human FLT3	35229610
Serine/threonine-protein kinase pim-3	Kd	=	100.0	nM	7.0	Binding affinity to human PIM3	35229610
Cyclin-dependent kinase 7	Kd	=	200.0	nM	6.7	Binding affinity to human CDK7	35229610
Serine/threonine-protein kinase pim-1	Kd	=	200.0	nM	6.7	Binding affinity to human PIM1	35229610
Serine/threonine-protein kinase pim-2	Kd	=	200.0	nM	6.7	Binding affinity to human PIM2	35229610
Mast/stem cell growth factor receptor Kit	Kd	=	1500.0	nM	5.82	Binding affinity to human KIT	35229610
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	22000.0	nM	4.66	Inhibition of hERG by Qpatch-clamp method	35229610

PubMed	DOI	Target Context	# Activities
35229610	10.1021/acs.jmedchem.1c01995	ADMET	9
35229610	10.1021/acs.jmedchem.1c01995	Plasmodium falciparum	6
35229610	10.1021/acs.jmedchem.1c01995	Serine/threonine-protein kinase haspin	2
35229610	10.1021/acs.jmedchem.1c01995	No relevant target	1
35229610	10.1021/acs.jmedchem.1c01995	HepG2	1
35229610	10.1021/acs.jmedchem.1c01995	Unchecked	1
35229610	10.1021/acs.jmedchem.1c01995	Voltage-gated inwardly rectifying potassium channel KCNH2	1
35229610	10.1021/acs.jmedchem.1c01995	Cyclin-dependent kinase 7	1
35229610	10.1021/acs.jmedchem.1c01995	Receptor-type tyrosine-protein kinase FLT3	1
35229610	10.1021/acs.jmedchem.1c01995	Mast/stem cell growth factor receptor Kit	1
35229610	10.1021/acs.jmedchem.1c01995	Serine/threonine-protein kinase pim-1	1
35229610	10.1021/acs.jmedchem.1c01995	Serine/threonine-protein kinase pim-2	1
35229610	10.1021/acs.jmedchem.1c01995	Serine/threonine-protein kinase pim-3	1

Data from ChEMBL 36 via Core Engine