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Compound Detail

CHEMBL4175086

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CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4175086
Phase Preclinical
Structure Type MOL
InChI Key KQOYBUCRLZDLBE-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
4.71
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29F3N6O
MW 546.60
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.63

Activity Summary

IC50 6 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.49 8.49 3.2 2
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 8.15 8.15 7.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 8.03 8.03 9.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epithelial discoidin domain-containing receptor 1 IC50 = 3.2 nM 8.49 Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
Epithelial discoidin domain-containing receptor 1 IC50 = 3.2 nM 8.49 Inhibition of DDR1 (unknown origin) by DiscoverX KINOMEscan assay 38452728
Discoidin domain-containing receptor 2 IC50 = 7.0 nM 8.15 Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
Discoidin domain-containing receptor 2 IC50 = 7.0 nM 8.15 Inhibition of DDR2 (unknown origin) by by DiscoverX KINOMEscan assay 38452728
Tyrosine-protein kinase ABL1 IC50 = 9.4 nM 8.03 Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2... 30075624
Tyrosine-protein kinase ABL1 IC50 = 9.4 nM 8.03 Inhibition of ABL (unknown origin) incubated for 1 hr by ADP-Glo assay 38452728

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
38452728 10.1016/j.ejmech.2024.116291 Epithelial discoidin domain-containing receptor 1 1
38452728 10.1016/j.ejmech.2024.116291 Discoidin domain-containing receptor 2 1
38452728 10.1016/j.ejmech.2024.116291 Tyrosine-protein kinase ABL1 1

Data from ChEMBL 36 via Core Engine