Compound Detail

CHEMBL4638981

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Cc1ccc(C(=O)Nc2ccc(CN3Cc4cn[nH]c4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638981
Phase	Preclinical
Structure Type	MOL
InChI Key	AIKGYQDFIJRQIY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

508.0

MW (Da)

4.58

ALogP

HBA

HBD

91.2

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H22ClN7O
MW	507.99
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.97

Activity Summary

IC50 14 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.89	8.485	1.3	2
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.7	8.7	2.0	1
Ephrin type-B receptor 3 CHEMBL4901	IC50	7.71	7.71	19.5	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.58	7.58	26.1	1
Unchecked CHEMBL612545	IC50	7.35	7.35	44.8	1
Ephrin type-B receptor 2 CHEMBL3290	IC50	7.15	7.15	70.8	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	7.07	7.07	84.6	1
Mitogen-activated protein kinase kinase kinase kinase 3 CHEMBL5432	IC50	6.62	6.62	240.4	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.54	6.54	286.2	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.37	6.37	431.3	1
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	5.27	5.27	5350.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.14	5.14	7280.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	4.92	4.92	12100.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.2797	hr	Mus musculus
T1/2	0.664	hr	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	1.3	nM	8.89	Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for ...	32292555
Platelet-derived growth factor receptor alpha	IC50	=	2.0	nM	8.7	Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubate...	32292555
Tyrosine-protein kinase ABL1	IC50	=	8.31	nM	8.08	Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as sub...	32292555
Ephrin type-B receptor 3	IC50	=	19.5	nM	7.71	Inhibition of EPHB3 (unknown origin) assessed as residual activity incubated for...	32292555
Tyrosine-protein kinase Lck	IC50	=	26.1	nM	7.58	Inhibition of LCK (unknown origin) assessed as residual activity incubated for 5...	32292555
Unchecked	IC50	=	44.8	nM	7.35	Inhibition of VEGFR (unknown origin) assessed as residual activity incubated for...	32292555
Ephrin type-B receptor 2	IC50	=	70.8	nM	7.15	Inhibition of EPHB2 (unknown origin) assessed as residual activity incubated for...	32292555
Ephrin type-B receptor 4	IC50	=	84.6	nM	7.07	Inhibition of EPHB4 (unknown origin) assessed as residual activity incubated for...	32292555
Mitogen-activated protein kinase kinase kinase kinase 3	IC50	=	240.4	nM	6.62	Inhibition of MAP4K3 (unknown origin) assessed as residual activity incubated fo...	32292555
Discoidin domain-containing receptor 2	IC50	=	286.2	nM	6.54	Inhibition of DDR2 (unknown origin) assessed as residual activity incubated for ...	32292555
Proto-oncogene tyrosine-protein kinase Src	IC50	=	431.3	nM	6.37	Inhibition of SRC (unknown origin) assessed as residual activity incubated for 5...	32292555
Serine/threonine-protein kinase Nek6	IC50	=	5350.0	nM	5.27	Inhibition of NEK6 (unknown origin) assessed as residual activity incubated for ...	32292555
Cytochrome P450 3A4	IC50	=	7280.0	nM	5.14	Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in pr...	32292555
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	12100.0	nM	4.92	Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b...	32292555

Literature References

PubMed	DOI	Target Context	# Activities
32292555	10.1021/acsmedchemlett.9b00612	Tyrosine-protein kinase ABL1	3
32292555	10.1021/acsmedchemlett.9b00612	Unchecked	3
32292555	10.1021/acsmedchemlett.9b00612	ADMET	2
32292555	10.1021/acsmedchemlett.9b00612	Discoidin domain-containing receptor 2	2
32292555	10.1021/acsmedchemlett.9b00612	Platelet-derived growth factor receptor alpha	2
32292555	10.1021/acsmedchemlett.9b00612	Proto-oncogene tyrosine-protein kinase Src	2
32292555	10.1021/acsmedchemlett.9b00612	Ephrin type-B receptor 2	2
32292555	10.1021/acsmedchemlett.9b00612	Ephrin type-B receptor 3	2
32292555	10.1021/acsmedchemlett.9b00612	Tyrosine-protein kinase Lck	2
32292555	10.1021/acsmedchemlett.9b00612	Ephrin type-B receptor 4	2
32292555	10.1021/acsmedchemlett.9b00612	Serine/threonine-protein kinase Nek6	2
32292555	10.1021/acsmedchemlett.9b00612	Mitogen-activated protein kinase kinase kinase kinase 3	2
32292555	10.1021/acsmedchemlett.9b00612	Voltage-gated inwardly rectifying potassium channel KCNH2	1
32292555	10.1021/acsmedchemlett.9b00612	Cytochrome P450 3A4	1
32292555	10.1021/acsmedchemlett.9b00612	HEK293	1

Data from ChEMBL 36 via Core Engine