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Compound Detail

CHEMBL1784625

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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1784625
Phase Preclinical
Structure Type MOL
InChI Key QAOMWMNQOYMGAR-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

492.6
MW (Da)
4.81
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27F3N4O
MW 492.55
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.69

Activity Summary

IC50 9 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 8.68 7.28 2.1 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.39 7.14 4.1 3
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 7.39 7.15 40.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mast/stem cell growth factor receptor Kit IC50 = 2.1 nM 8.68 Inhibition of wild type KIT (unknown origin) using biotinylated poly-Glu-Tyr as ... 28991465
NON-PROTEIN TARGET IC50 = 4.1 nM 8.39 Antiproliferative activity against mouse BA/F3 cells expressing wild type BCR-AB... 21561767
Mast/stem cell growth factor receptor Kit IC50 = 24.0 nM 7.62 Inhibition of KIT V559D/T670I double mutant (unknown origin) using biotinylated ... 28991465
Tyrosine-protein kinase ABL1 IC50 = 40.3 nM 7.39 Inhibition of wild type human ABL using [EAIYAAPFAKKK] peptide substrate after 1... 21561767
NON-PROTEIN TARGET IC50 = 45.5 nM 7.34 Antiproliferative activity against mouse BA/F3 cells expressing ABL T315I mutant 21561767
Tyrosine-protein kinase ABL1 IC50 = 123.0 nM 6.91 Inhibition of human ABL T315I mutant using [EAIYAAPFAKKK] peptide substrate afte... 21561767
Mast/stem cell growth factor receptor Kit IC50 = 137.6 nM 6.86 Inhibition of KIT D816H mutant (unknown origin) using biotinylated poly-Glu-Tyr ... 28991465
Mast/stem cell growth factor receptor Kit IC50 = 1101.6 nM 5.96 Inhibition of KIT V559D/V654A double mutant (unknown origin) using biotinylated ... 28991465
NON-PROTEIN TARGET IC50 = 2038.0 nM 5.69 Antiproliferative activity against BCR-ABL-negative parental mouse BA/F3 cells 21561767

Literature References

PubMed DOI Target Context # Activities
28991465 10.1021/acs.jmedchem.7b00841 Mast/stem cell growth factor receptor Kit 5
21561767 10.1016/j.bmcl.2011.04.060 NON-PROTEIN TARGET 3
28991465 10.1021/acs.jmedchem.7b00841 GISTT1 3
21561767 10.1016/j.bmcl.2011.04.060 Tyrosine-protein kinase ABL1 2
28991465 10.1021/acs.jmedchem.7b00841 Unchecked 1

Data from ChEMBL 36 via Core Engine