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Compound Detail

CHEMBL4168305

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CC(C)c1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168305
Phase Preclinical
Structure Type MOL
InChI Key IUGBGEUCXVKGQK-UHFFFAOYSA-N
13
Targets
17
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

560.6
MW (Da)
5.27
ALogP
6
HBA
1
HBD
65.8
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31F3N6O
MW 560.62
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.55

Activity Summary

Kd 12 meas. best 8.1
IC50 5 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 Kd 8.1 8.1 7.9 1
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 8.1 8.1 8.0 1
NT-3 growth factor receptor
CHEMBL5608
 Kd 8.03 8.03 9.3 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 IC50 8.03 8.03 9.4 1
Serine/threonine-protein kinase 10
CHEMBL3981
 Kd 8.0 8.0 10.0 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 Kd 7.96 7.96 11.0 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.75 7.75 18.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 IC50 7.69 7.69 20.4 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.4 7.4 40.0 1
Ephrin type-A receptor 8
CHEMBL4134
 Kd 7.1 7.1 79.0 1
High affinity nerve growth factor receptor
CHEMBL2815
 Kd 7.0 7.0 100.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 6.75 6.75 180.0 1
Ephrin type-A receptor 7
CHEMBL4602
 Kd 6.7 6.7 200.0 1
Ephrin type-B receptor 2
CHEMBL3290
 Kd 6.58 6.58 260.0 1
Ephrin type-A receptor 2
CHEMBL2068
 Kd 6.58 6.58 260.0 1
Angiopoietin-1 receptor
CHEMBL4128
 Kd 6.43 6.43 370.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.31 6.31 494.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epithelial discoidin domain-containing receptor 1 Kd = 7.9 nM 8.1 Binding affinity to human DDR1 30075624
Discoidin domain-containing receptor 2 Kd = 8.0 nM 8.1 Binding affinity to human DDR2 30075624
Epithelial discoidin domain-containing receptor 1 IC50 = 9.4 nM 8.03 Inhibition of DDR1 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
NT-3 growth factor receptor Kd = 9.3 nM 8.03 Binding affinity to human TrkC 30075624
Serine/threonine-protein kinase 10 Kd = 10.0 nM 8.0 Binding affinity to human LOK 30075624
BDNF/NT-3 growth factors receptor Kd = 11.0 nM 7.96 Binding affinity to human TrkB 30075624
NT-3 growth factor receptor IC50 = 18.0 nM 7.75 Inhibition of TrkC (unknown origin) by TR-FRET based LANCE ULTRA kinase assay 30075624
Discoidin domain-containing receptor 2 IC50 = 20.4 nM 7.69 Inhibition of DDR2 (unknown origin) incubated for 1 hr using fluorescein-poly-GA... 30075624
BDNF/NT-3 growth factors receptor IC50 = 40.0 nM 7.4 Inhibition of TrkB (unknown origin) by TR-FRET based LANCE ULTRA kinase assay 30075624
Ephrin type-A receptor 8 Kd = 79.0 nM 7.1 Binding affinity to human EPHA8 30075624
High affinity nerve growth factor receptor Kd = 100.0 nM 7.0 Binding affinity to human TrkA 30075624
Tyrosine-protein kinase Lck Kd = 180.0 nM 6.75 Binding affinity to human LCK 30075624
Ephrin type-A receptor 7 Kd = 200.0 nM 6.7 Binding affinity to human EPHA7 30075624
Ephrin type-A receptor 2 Kd = 260.0 nM 6.58 Binding affinity to human EPHA2 30075624
Ephrin type-B receptor 2 Kd = 260.0 nM 6.58 Binding affinity to human EPHB2 30075624
Angiopoietin-1 receptor Kd = 370.0 nM 6.43 Binding affinity to human TIE2 30075624
Tyrosine-protein kinase ABL1 IC50 = 494.0 nM 6.31 Inhibition of Abl1 (unknown origin) incubated for 1 hr in presence of Tyrosine-2... 30075624

Literature References

PubMed DOI Target Context # Activities
30075624 10.1021/acs.jmedchem.8b01045 Mus musculus 21
30075624 10.1021/acs.jmedchem.8b01045 Epithelial discoidin domain-containing receptor 1 4
30075624 10.1021/acs.jmedchem.8b01045 Discoidin domain-containing receptor 2 4
30075624 10.1021/acs.jmedchem.8b01045 Tyrosine-protein kinase ABL1 3
30075624 10.1021/acs.jmedchem.8b01045 BDNF/NT-3 growth factors receptor 3
30075624 10.1021/acs.jmedchem.8b01045 NT-3 growth factor receptor 3
30075624 10.1021/acs.jmedchem.8b01045 Ephrin type-A receptor 2 2
30075624 10.1021/acs.jmedchem.8b01045 Ephrin type-A receptor 7 2
30075624 10.1021/acs.jmedchem.8b01045 Ephrin type-A receptor 8 2
30075624 10.1021/acs.jmedchem.8b01045 Ephrin type-B receptor 2 2
30075624 10.1021/acs.jmedchem.8b01045 Tyrosine-protein kinase Lck 2
30075624 10.1021/acs.jmedchem.8b01045 Serine/threonine-protein kinase 10 2
30075624 10.1021/acs.jmedchem.8b01045 Angiopoietin-1 receptor 2
30075624 10.1021/acs.jmedchem.8b01045 High affinity nerve growth factor receptor 2
30075624 10.1021/acs.jmedchem.8b01045 Peritoneal macrophage 1

Data from ChEMBL 36 via Core Engine