Compound Detail

CHEMBL510516

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CCC(=O)Nc1ccc2ncnc(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4cccc(C)c4)cc3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL510516
Phase	Preclinical
Structure Type	MOL
InChI Key	FQVDDJWQBNAYCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

562.7

MW (Da)

7.16

ALogP

HBA

HBD

125.9

PSA (Å²)

0.17

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C32H34N8O2
MW	562.68
Aromatic Rings	5
Heavy Atoms	42
NP-Likeness	-1.90

Activity Summary

IC50 10 meas. best 7.85

Kd 2 meas. best 7.25

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.85	7.78	14.0	3
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.66	7.235	21.9	2
Unchecked CHEMBL612545	IC50	7.64	7.64	23.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	Kd	7.25	7.25	56.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.85	6.63	141.0	2
Mitogen-activated protein kinase 14 CHEMBL260	Kd	6.61	6.61	245.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.0	5.61	1000.0	2

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	0.01833	hr	-

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	14.0	nM	7.85	Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric...	19462975
Proto-oncogene tyrosine-protein kinase Src	IC50	=	14.0	nM	7.85	Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi...	23773153
Mast/stem cell growth factor receptor Kit	IC50	=	21.9	nM	7.66	Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin...	23773153
Proto-oncogene tyrosine-protein kinase Src	IC50	=	23.0	nM	7.64	Inhibition of chicken N-terminal His-tagged cSrc T338M mutant expressed in Esche...	19462975
Unchecked	IC50	=	23.0	nM	7.64	Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio...	23773153
Proto-oncogene tyrosine-protein kinase Src	Kd	=	56.0	nM	7.25	Activity of wild type chicken c N-terminal His-tagged Src expressed in Escherich...	19462975
Tyrosine-protein kinase ABL1	IC50	=	141.0	nM	6.85	Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biot...	23773153
Mast/stem cell growth factor receptor Kit	IC50	=	155.0	nM	6.81	Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory...	23773153
Mitogen-activated protein kinase 14	Kd	=	245.0	nM	6.61	Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli B...	19462975
Tyrosine-protein kinase ABL1	IC50	=	388.0	nM	6.41	Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of...	23773153
Mitogen-activated protein kinase 14	IC50	=	1000.0	nM	6.0	Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)...	19928858
Mitogen-activated protein kinase 14	IC50	=	6000.0	nM	5.22	Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells...	19928858

Literature References

PubMed	DOI	Target Context	# Activities
19462975	10.1021/jm9002928	Proto-oncogene tyrosine-protein kinase Src	10
19462975	10.1021/jm9002928	PC-3	3
19462975	10.1021/jm9002928	DU-145	3
19928858	10.1021/jm901297e	Mitogen-activated protein kinase 14	2
23773153	10.1021/jm4004076	Mast/stem cell growth factor receptor Kit	2
23773153	10.1021/jm4004076	Tyrosine-protein kinase ABL1	2
19462975	10.1021/jm9002928	Mitogen-activated protein kinase 14	1
23773153	10.1021/jm4004076	Unchecked	1
23773153	10.1021/jm4004076	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine