Compound Detail

CHEMBL5189523

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COc1cc(F)ccc1-c1cnc2sc(N3CCC(C)(N)CC3)nn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5189523
Phase	Preclinical
Structure Type	MOL
InChI Key	KUQLTAUECPDOLQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

361.4

MW (Da)

2.92

ALogP

HBA

HBD

68.7

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Kd 7 meas. best 6.22

IC50 2 meas. best 5.76

EC50 1 meas. best 7.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Plasmodium falciparum CHEMBL364	EC50	7.77	7.77	17.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	6.22	6.22	600.0	1
Serine/threonine-protein kinase haspin CHEMBL1075163	Kd	5.77	5.77	1700.0	1
Serine/threonine-protein kinase haspin CHEMBL1075163	IC50	5.76	5.76	1740.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Kd	5.75	5.75	1800.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	5.62	5.62	2400.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.62	5.62	2400.0	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Kd	5.13	5.13	7400.0	1
Cyclin-dependent kinase 7 CHEMBL3055	Kd	4.92	4.92	12000.0	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Kd	4.58	4.58	26000.0	1

Parameter	Value	Units	Species
CL	38.0	mL.min-1.g-1	Homo sapiens
CL	31.0	mL.min-1.g-1	Rattus norvegicus
CL	38.0	mL.min-1.g-1	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Plasmodium falciparum	EC50	=	17.0	nM	7.77	Antimalarial activity against Plasmodium falciparum 3D7 infected in human erythr...	35229610
Receptor-type tyrosine-protein kinase FLT3	Kd	=	600.0	nM	6.22	Binding affinity to human FLT3	35229610
Serine/threonine-protein kinase haspin	Kd	=	1700.0	nM	5.77	Binding affinity to human HASPIN	35229610
Serine/threonine-protein kinase haspin	IC50	=	1740.0	nM	5.76	Inhibition of human Haspin kinase domain using histone H3 biotin peptide as subs...	35229610
Serine/threonine-protein kinase pim-1	Kd	=	1800.0	nM	5.75	Binding affinity to human PIM1	35229610
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2400.0	nM	5.62	Inhibition of hERG by Qpatch-clamp method	35229610
Mast/stem cell growth factor receptor Kit	Kd	=	2400.0	nM	5.62	Binding affinity to human KIT	35229610
Serine/threonine-protein kinase pim-2	Kd	=	7400.0	nM	5.13	Binding affinity to human PIM2	35229610
Cyclin-dependent kinase 7	Kd	=	12000.0	nM	4.92	Binding affinity to human CDK7	35229610
Serine/threonine-protein kinase pim-3	Kd	=	26000.0	nM	4.58	Binding affinity to human PIM3	35229610

PubMed	DOI	Target Context	# Activities
35229610	10.1021/acs.jmedchem.1c01995	ADMET	3
35229610	10.1021/acs.jmedchem.1c01995	Serine/threonine-protein kinase haspin	2
35229610	10.1021/acs.jmedchem.1c01995	No relevant target	2
35229610	10.1021/acs.jmedchem.1c01995	Plasmodium falciparum	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