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Compound Detail

CHEMBL45177

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CN1CCN([C@H]2CC[C@H](n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45177
Phase Preclinical
Structure Type MOL
InChI Key FDVSOQRNTAPCHB-YHBQERECSA-N
10
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
5.20
ALogP
7
HBA
1
HBD
72.4
PSA (Ų)
0.42
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 C29H34N6O
MW 482.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.62

Activity Summary

IC50 20 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Fyn
CHEMBL1841
 IC50 9.52 7.605 0.3 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 9.4 9.38 0.4 3
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 8.05 7.1167 9.0 3
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 7.82 7.42 15.0 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 7.62 7.62 24.0 1
Angiopoietin-1 receptor
CHEMBL4128
 IC50 6.6 6.1433 250.0 3
Tyrosine-protein kinase Blk
CHEMBL2250
 IC50 6.43 6.43 370.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 6.37 6.37 430.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.92 5.445 1190.0 2
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 5.37 5.37 4270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Fyn IC50 = 0.3 nM 9.52 Inhibition of Fyn (unknown origin) using Src-family kinase bisamide rhodamine 11... 30114661
Tyrosine-protein kinase HCK IC50 = 0.4 nM 9.4 Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 min... 29037944
Tyrosine-protein kinase HCK IC50 = 0.4266 nM 9.37 Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect ... 28662963
Tyrosine-protein kinase HCK IC50 = 0.43 nM 9.37 Inhibition of human HCK (81 to 526 residues) expressed in Sf9 insect cells after... 28662963
Proto-oncogene tyrosine-protein kinase Src IC50 = 9.0 nM 8.05 Inhibition of Src kinase (unknown origin) phosphorylation at Tyr416/419 residues... 36324498
Tyrosine-protein kinase Lck IC50 = 15.0 nM 7.82 Inhibition of human p56 Lck tyrosine kinase 12039591
Tyrosine-protein kinase Lck IC50 = 15.0 nM 7.82 Inhibition of LCK (64 to 509 amino acids) (unknown origin) by HTRF assay 23566514
Receptor-type tyrosine-protein kinase FLT3 IC50 = 24.0 nM 7.62 Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues)... 29037944
Proto-oncogene tyrosine-protein kinase Src IC50 = 42.0 nM 7.38 Inhibition of Src protein tyrosine kinase 12039591
Tyrosine-protein kinase Lck IC50 = 240.0 nM 6.62 Inhibition of human p56 Lck tyrosine kinase (lck64-509) 12039590
Angiopoietin-1 receptor IC50 = 250.0 nM 6.6 Inhibition of TIE-2 kinase 12039591
Angiopoietin-1 receptor IC50 = 250.0 nM 6.6 Inhibition of TIE2 (unknown origin) by HTRF assay 23566514
Tyrosine-protein kinase Blk IC50 = 370.0 nM 6.43 Inhibition of human B lymphoid tyrosine kinase 12039590
Tyrosine-protein kinase Lyn IC50 = 430.0 nM 6.37 Inhibition of human p56 Lyn tyrosine kinase 12039590
Vascular endothelial growth factor receptor 2 IC50 = 1190.0 nM 5.92 Inhibition of Vascular endothelial growth factor receptor 2 12039591
Proto-oncogene tyrosine-protein kinase Src IC50 = 1190.0 nM 5.92 Inhibition of Src protein tyrosine kinase 12039590
Tyrosine-protein kinase Fyn IC50 = 2030.0 nM 5.69 Inhibition of human p55 Fyn tyrosine kinase. 12039590
Tyrosine-protein kinase CSK IC50 = 4270.0 nM 5.37 Inhibition of human Csk tyrosine kinase 12039590
Angiopoietin-1 receptor IC50 = 5850.0 nM 5.23 Inhibition of TIE-2 kinase. 12039590
Vascular endothelial growth factor receptor 2 IC50 = 10740.0 nM 4.97 Inhibition of Vascular endothelial growth factor receptor 2 12039590

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
28662963 10.1016/j.bmc.2017.05.053 Tyrosine-protein kinase HCK 2
12039590 10.1016/s0960-894x(02)00195-6 Tyrosine-protein kinase CSK 1
36324498 10.1039/d2md00139j Tyrosine-protein kinase Lyn 1
29037944 10.1016/j.bmcl.2017.10.012 MV4-11 1
29037944 10.1016/j.bmcl.2017.10.012 Receptor-type tyrosine-protein kinase FLT3 1
29037944 10.1016/j.bmcl.2017.10.012 Tyrosine-protein kinase HCK 1
23566514 10.1016/j.bmcl.2013.03.012 Tyrosine-protein kinase Lck 1
23566514 10.1016/j.bmcl.2013.03.012 Angiopoietin-1 receptor 1
12039590 10.1016/s0960-894x(02)00195-6 Tyrosine-protein kinase Lyn 1
12039590 10.1016/s0960-894x(02)00195-6 Tyrosine-protein kinase Fyn 1
12039591 10.1016/s0960-894x(02)00196-8 Tyrosine-protein kinase Lck 1
12039590 10.1016/s0960-894x(02)00195-6 Tyrosine-protein kinase Blk 1
12039590 10.1016/s0960-894x(02)00195-6 Angiopoietin-1 receptor 1
12039590 10.1016/s0960-894x(02)00195-6 Vascular endothelial growth factor receptor 2 1
12039590 10.1016/s0960-894x(02)00195-6 Proto-oncogene tyrosine-protein kinase Src 1
12039590 10.1016/s0960-894x(02)00195-6 Tyrosine-protein kinase Lck 1
12039591 10.1016/s0960-894x(02)00196-8 Mus musculus 1
12039591 10.1016/s0960-894x(02)00196-8 Angiopoietin-1 receptor 1
12039591 10.1016/s0960-894x(02)00196-8 Vascular endothelial growth factor receptor 2 1

Data from ChEMBL 36 via Core Engine