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Compound Detail

CHEMBL4161036

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Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161036
Phase Preclinical
Structure Type MOL
InChI Key AYQXKPMEHPZRKR-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

532.6
MW (Da)
4.46
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.39
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H27F3N6O
MW 532.57
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.67

Activity Summary

IC50 7 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 9.4 9.035 0.4 2
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.62 8.62 2.4 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.51 8.51 3.1 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.36 8.36 4.3 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.08 8.08 8.2 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 8.03 8.03 9.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase ABL1 IC50 = 0.4 nM 9.4 Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2... 30075624
Tyrosine-protein kinase ABL1 IC50 = 2.14 nM 8.67 Inhibition of recombinant full length human His-tagged ABL1 expressed in baculov... 31271959
Epithelial discoidin domain-containing receptor 1 IC50 = 2.4 nM 8.62 Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
Discoidin domain-containing receptor 2 IC50 = 3.1 nM 8.51 Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
NT-3 growth factor receptor IC50 = 4.35 nM 8.36 Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 r... 31271959
High affinity nerve growth factor receptor IC50 = 8.24 nM 8.08 Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 res... 31271959
BDNF/NT-3 growth factors receptor IC50 = 9.37 nM 8.03 Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 res... 31271959

Literature References

PubMed DOI Target Context # Activities
30075624 10.1021/acs.jmedchem.8b01045 Epithelial discoidin domain-containing receptor 1 1
30075624 10.1021/acs.jmedchem.8b01045 Discoidin domain-containing receptor 2 1
30075624 10.1021/acs.jmedchem.8b01045 Tyrosine-protein kinase ABL1 1
31271959 10.1016/j.ejmech.2019.06.064 High affinity nerve growth factor receptor 1
31271959 10.1016/j.ejmech.2019.06.064 BDNF/NT-3 growth factors receptor 1
31271959 10.1016/j.ejmech.2019.06.064 NT-3 growth factor receptor 1
31271959 10.1016/j.ejmech.2019.06.064 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine