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Compound Detail

CHEMBL2403820

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CN1CCN(CCC(=O)Nc2ccc3ncnc(Nc4ccc(NC(=O)Nc5cc(C(C)(C)C)nn5-c5cccc(N)c5)cc4)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2403820
Phase Preclinical
Structure Type MOL
InChI Key SIXVDPYFTBZLMQ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

661.8
MW (Da)
5.66
ALogP
10
HBA
5
HBD
158.4
PSA (Ų)
0.13
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H43N11O2
MW 661.81
Aromatic Rings 5
Heavy Atoms 49
NP-Likeness -1.81

Activity Summary

IC50 7 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.05 9.05 0.9 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL3655
 IC50 8.96 8.96 1.1 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.46 8.31 3.5 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.21 6.98 61.0 2
Cytochrome P450 3A4
CHEMBL340
 IC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.9 nM 9.05 Inhibition of cSRC T338M mutant (unknown origin)-mediated phosphorylation of bio... 23773153
Proto-oncogene tyrosine-protein kinase Src IC50 = 1.1 nM 8.96 Inhibition of chicken wild-type cSRC (251 to 533)-mediated phosphorylation of bi... 23773153
Mast/stem cell growth factor receptor Kit IC50 = 3.5 nM 8.46 Inhibition of wild-type cKIT (unknown origin)-mediated phosphorylation of biotin... 23773153
Mast/stem cell growth factor receptor Kit IC50 = 6.9 nM 8.16 Inhibition of cKIT V559D/T670I double mutant (unknown origin)-mediated phosphory... 23773153
Tyrosine-protein kinase ABL1 IC50 = 61.0 nM 7.21 Inhibition of human wild-type ABL (Ser229 to Gln513)-mediated phosphorylation of... 23773153
Tyrosine-protein kinase ABL1 IC50 = 176.0 nM 6.75 Inhibition of ABL T315I mutant (unknown origin)-mediated phosphorylation of biot... 23773153
Cytochrome P450 3A4 IC50 = 1950.0 nM 5.71 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
23773153 10.1021/jm4004076 Tyrosine-protein kinase ABL1 2
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 ADMET 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