Compound Detail

CHEMBL2403816

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CC(C)(C)c1cc(NC(=O)Nc2ccc(Nc3ncnc4ccccc34)cc2)n(-c2cccc(N)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2403816
Phase	Preclinical
Structure Type	MOL
InChI Key	SHTNULLAAVPXRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

492.6

MW (Da)

6.08

ALogP

HBA

HBD

122.8

PSA (Å²)

0.22

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H28N8O
MW	492.59
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-1.74

Activity Summary

IC50 11 meas. best 9.0

Kd 1 meas. best 7.03

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	9.0	8.4233	1.0	3
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.48	8.05	3.3	2
Unchecked CHEMBL612545	IC50	7.48	7.48	33.3	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.42	7.42	37.9	1
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	7.41	7.41	39.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.4	7.16	40.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.03	7.03	93.0	1
Cytochrome P450 3A4 CHEMBL340	IC50	4.83	4.83	14800.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Discoidin domain-containing receptor 2	IC50	=	1.0	nM	9.0	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Discoidin domain-containing receptor 2	IC50	=	3.0	nM	8.52	Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su...	24754677
Mast/stem cell growth factor receptor Kit	IC50	=	3.3	nM	8.48	Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin...	23773153
Discoidin domain-containing receptor 2	IC50	=	18.0	nM	7.75	Inhibition of DDR2 (unknown origin) after 120 mins by radiometric assay in prese...	24754677
Mast/stem cell growth factor receptor Kit	IC50	=	24.0	nM	7.62	Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory...	23773153
Unchecked	IC50	=	33.3	nM	7.48	Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio...	23773153
Proto-oncogene tyrosine-protein kinase Src	IC50	=	37.9	nM	7.42	Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi...	23773153
Epithelial discoidin domain-containing receptor 1	IC50	=	39.0	nM	7.41	Inhibition of DDR1 (unknown origin) after 120 mins by radiometric assay in prese...	24754677
Tyrosine-protein kinase ABL1	IC50	=	40.0	nM	7.4	Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of...	23773153
Discoidin domain-containing receptor 2	Kd	=	93.0	nM	7.03	Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8...	24754677
Tyrosine-protein kinase ABL1	IC50	=	120.0	nM	6.92	Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biot...	23773153
Cytochrome P450 3A4	IC50	=	14800.0	nM	4.83	Inhibition of CYP3A4 in human liver microsomes assessed as midazolam hydroxylati...	23773153

Literature References

PubMed	DOI	Target Context	# Activities
23773153	10.1021/jm4004076	Mast/stem cell growth factor receptor Kit	10
23773153	10.1021/jm4004076	NON-PROTEIN TARGET	6
24754677	10.1021/jm500167q	Discoidin domain-containing receptor 2	4
23773153	10.1021/jm4004076	Tyrosine-protein kinase ABL1	3
23773153	10.1021/jm4004076	Cytochrome P450 3A4	1
23773153	10.1021/jm4004076	Cytochrome P450 2D6	1
23773153	10.1021/jm4004076	Cytochrome P450 2C19	1
23773153	10.1021/jm4004076	Cytochrome P450 2C9	1
23773153	10.1021/jm4004076	Cytochrome P450 1A2	1
23773153	10.1021/jm4004076	Bcr/Abl fusion protein	1
23773153	10.1021/jm4004076	ADMET	1
23773153	10.1021/jm4004076	Unchecked	1
23773153	10.1021/jm4004076	Proto-oncogene tyrosine-protein kinase Src	1
24754677	10.1021/jm500167q	Epithelial discoidin domain-containing receptor 1	1

Data from ChEMBL 36 via Core Engine