Compound Detail

CHEMBL4640297

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Cc1ccc(C(=O)Nc2ccc(CN3CCC4C=NNC4C3)c(Cl)c2)cc1C#Cc1cnc2cccnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4640297
Phase	Preclinical
Structure Type	MOL
InChI Key	PCSKFQHKWWNIKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

524.0

MW (Da)

4.12

ALogP

HBA

HBD

86.9

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C29H26ClN7O
MW	524.03
Aromatic Rings	4
Heavy Atoms	38
NP-Likeness	-1.62

Activity Summary

IC50 12 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.68	8.68	2.1	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.51	8.255	3.1	2
Unchecked CHEMBL612545	IC50	7.47	7.47	33.6	1
Ephrin type-B receptor 3 CHEMBL4901	IC50	7.3	7.3	50.5	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.04	7.04	90.8	1
Ephrin type-B receptor 2 CHEMBL3290	IC50	7.03	7.03	93.2	1
Ephrin type-B receptor 4 CHEMBL5147	IC50	6.86	6.86	138.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.15	6.15	709.7	1
Serine/threonine-protein kinase Nek6 CHEMBL4309	IC50	5.48	5.48	3306.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.3	5.3	5020.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	5.25	5.25	5580.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.4478	hr	Homo sapiens
T1/2	0.1825	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Platelet-derived growth factor receptor alpha	IC50	=	2.1	nM	8.68	Inhibition of PDGFRalpha (unknown origin) assessed as residual activity incubate...	32292555
Tyrosine-protein kinase ABL1	IC50	=	3.1	nM	8.51	Inhibition of ABL1 (unknown origin) assessed as residual activity incubated for ...	32292555
Tyrosine-protein kinase ABL1	IC50	=	9.96	nM	8.0	Inhibition of human ABL1 assessed as residual activity using EAIYAAPFAKKK as sub...	32292555
Unchecked	IC50	=	33.6	nM	7.47	Inhibition of VEGFR (unknown origin) assessed as residual activity incubated for...	32292555
Ephrin type-B receptor 3	IC50	=	50.5	nM	7.3	Inhibition of EPHB3 (unknown origin) assessed as residual activity incubated for...	32292555
Tyrosine-protein kinase Lck	IC50	=	90.8	nM	7.04	Inhibition of LCK (unknown origin) assessed as residual activity incubated for 5...	32292555
Ephrin type-B receptor 2	IC50	=	93.2	nM	7.03	Inhibition of EPHB2 (unknown origin) assessed as residual activity incubated for...	32292555
Ephrin type-B receptor 4	IC50	=	138.1	nM	6.86	Inhibition of EPHB4 (unknown origin) assessed as residual activity incubated for...	32292555
Proto-oncogene tyrosine-protein kinase Src	IC50	=	709.7	nM	6.15	Inhibition of SRC (unknown origin) assessed as residual activity incubated for 5...	32292555
Serine/threonine-protein kinase Nek6	IC50	=	3306.0	nM	5.48	Inhibition of NEK6 (unknown origin) assessed as residual activity incubated for ...	32292555
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5020.0	nM	5.3	Inhibition of human ERG incubated for 4 hrs by competitive fluorescence tracer b...	32292555
Cytochrome P450 3A4	IC50	=	5580.0	nM	5.25	Inhibition of human recombinant CYP3A4 expressed in insect cell microsomes in pr...	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	Ephrin type-B receptor 3	2
32292555	10.1021/acsmedchemlett.9b00612	Ephrin type-B receptor 2	2
32292555	10.1021/acsmedchemlett.9b00612	Proto-oncogene tyrosine-protein kinase Src	2
32292555	10.1021/acsmedchemlett.9b00612	Platelet-derived growth factor receptor alpha	2
32292555	10.1021/acsmedchemlett.9b00612	Discoidin domain-containing receptor 2	2
32292555	10.1021/acsmedchemlett.9b00612	Mitogen-activated protein kinase kinase kinase kinase 3	2
32292555	10.1021/acsmedchemlett.9b00612	Serine/threonine-protein kinase Nek6	2
32292555	10.1021/acsmedchemlett.9b00612	Ephrin type-B receptor 4	2
32292555	10.1021/acsmedchemlett.9b00612	Tyrosine-protein kinase Lck	2
32292555	10.1021/acsmedchemlett.9b00612	ADMET	2
32292555	10.1021/acsmedchemlett.9b00612	HEK293	1
32292555	10.1021/acsmedchemlett.9b00612	Cytochrome P450 3A4	1
32292555	10.1021/acsmedchemlett.9b00612	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine