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Compound Detail

CHEMBL4205999

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COCCOc1cc2ncnc(N3CCN(c4ncc(Cc5ccccc5)cn4)CC3)c2cc1OCCOC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4205999
Phase Preclinical
Structure Type MOL
InChI Key GWVUCXTYNJIWGK-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
3.39
ALogP
10
HBA
0
HBD
95.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N6O4
MW 530.63
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -0.97

Activity Summary

Kd 7 meas. best 9.4
IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 9.4 8.062 0.4 5
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 8.1 8.1 8.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Kd 7.85 7.85 14.0 1
P815
CHEMBL614226
 IC50 6.74 6.74 182.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit Kd = 0.4 nM 9.4 Binding affinity to KIT D816V mutant (unknown origin) 29678462
Mast/stem cell growth factor receptor Kit Kd = 4.4 nM 8.36 Binding affinity to KIT V816H mutant (unknown origin) 29678462
Platelet-derived growth factor receptor beta Kd = 8.0 nM 8.1 Binding affinity to PDGFRbeta (unknown origin) 29678462
Mast/stem cell growth factor receptor Kit Kd = 11.0 nM 7.96 Binding affinity to KIT V559D mutant (unknown origin) 29678462
Platelet-derived growth factor receptor alpha Kd = 14.0 nM 7.85 Binding affinity to PDGFRalpha (unknown origin) 29678462
Mast/stem cell growth factor receptor Kit Kd = 20.0 nM 7.7 Binding affinity to KIT (unknown origin) 29678462
Mast/stem cell growth factor receptor Kit Kd = 130.0 nM 6.89 Binding affinity to KIT V559D/T670I mutant (unknown origin) 29678462
P815 IC50 = 182.0 nM 6.74 Cytotoxicity in mouse P815 cells expressing KIT D814Y mutant assessed as reducti... 29678462

Literature References

PubMed DOI Target Context # Activities
29678462 10.1016/j.bmcl.2018.04.030 Mast/stem cell growth factor receptor Kit 6
29678462 10.1016/j.bmcl.2018.04.030 Mus musculus 4
29678462 10.1016/j.bmcl.2018.04.030 P815 3
29678462 10.1016/j.bmcl.2018.04.030 Unchecked 2
29678462 10.1016/j.bmcl.2018.04.030 Platelet-derived growth factor receptor alpha 1
29678462 10.1016/j.bmcl.2018.04.030 Platelet-derived growth factor receptor beta 1

Data from ChEMBL 36 via Core Engine