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Compound Detail

CHEMBL4283353

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CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283353
Phase Preclinical
Structure Type MOL
InChI Key HYUGTGGDEAGXJP-HRNNMHKYSA-N
11
Targets
28
Activities
2
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.7
MW (Da)
5.31
ALogP
7
HBA
2
HBD
69.5
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H44N6O
MW 504.72
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.82

Activity Summary

IC50 24 meas. best 9.22
Ki 4 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Mer
CHEMBL5331
 Ki 9.37 9.37 0.4 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 9.22 8.73 0.6 4
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 8.64 8.64 2.3 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.6 7.9425 2.5 4
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 8.57 8.57 2.7 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 8.51 8.3533 3.1 3
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.44 8.44 3.6 2
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 Ki 8.41 8.41 3.9 1
TRAF2 and NCK-interacting protein kinase
CHEMBL4527
 IC50 8.24 8.24 5.8 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 8.08 8.08 8.4 2
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.92 7.2525 12.1 4
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 7.79 7.79 16.1 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.61 7.61 24.5 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Ki 7.4 7.4 40.2 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 IC50 7.33 7.33 47.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1362.74 ng.hr.mL-1 Mus musculus
CL 29.0 mL.min-1.kg-1 Mus musculus
Cmax 600.0 nM Mus musculus
Cmax 61.0 nM Mus musculus
Cmax 5200.0 nM Mus musculus
F 15.0 % Mus musculus
T1/2 3.0 hr Mus musculus
T1/2 1.43 hr Mus musculus
T1/2 3.0 hr Mus musculus
Tmax 0.08333 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Mer Ki = 0.43 nM 9.37 Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substra... 30347155
Tyrosine-protein kinase Mer IC50 = 0.6 nM 9.22 Inhibition of N-terminal GST-tagged MERTK (528 to 999 residues) (unknown origin)... 34038857
Tyrosine-protein kinase Mer IC50 = 0.6 nM 9.22 Inhibition of N-terminal GST-tagged human MERTK cytoplasmic domain (528 to 999 e... 30347155
Maternal embryonic leucine zipper kinase IC50 = 2.3 nM 8.64 Inhibition of N-terminal GST-tagged MELK (1 to 493 residues) (unknown origin) ex... 34038857
Tyrosine-protein kinase Mer IC50 = 2.4 nM 8.62 Inhibition of MERTK (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substra... 30347155
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.5 nM 8.6 Inhibition of N-terminal GST-tagged human FLT3 cytoplasmic domain (564 to 993 en... 30347155
Receptor-type tyrosine-protein kinase FLT3 IC50 = 2.5 nM 8.6 Inhibition of N-terminal GST-tagged FLT3 (564 to 993 residues) (unknown origin) ... 34038857
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 2.7 nM 8.57 Inhibition of N-terminal GST-tagged HGK (1 to 328 residues) (unknown origin) cyt... 34038857
Tyrosine-protein kinase receptor TYRO3 IC50 = 3.1 nM 8.51 Inhibition of N-terminal GST-tagged human TYRO3 cytoplasmic domain (453 to 890 e... 30347155
Tyrosine-protein kinase receptor TYRO3 IC50 = 3.1 nM 8.51 Inhibition of N-terminal GST-tagged TYRO3 (453 to 890 residues) (unknown origin)... 34038857
High affinity nerve growth factor receptor IC50 = 3.6 nM 8.44 Inhibition of N-terminal GST-tagged human TRKA cytoplasmic domain (436 to 790 en... 30347155
High affinity nerve growth factor receptor IC50 = 3.6 nM 8.44 Inhibition of N-terminal GST-tagged TRKA (436 to 790 residues) (unknown origin) ... 34038857
Tyrosine-protein kinase receptor TYRO3 Ki = 3.87 nM 8.41 Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substra... 30347155
TRAF2 and NCK-interacting protein kinase IC50 = 5.8 nM 8.24 Inhibition of N-terminal GST-tagged TNIK (1 to 314 residues) (unknown origin) cy... 34038857
NT-3 growth factor receptor IC50 = 8.4 nM 8.08 Inhibition of N-terminal GST-tagged human TRKC cytoplasmic domain (456 to 825 en... 30347155
NT-3 growth factor receptor IC50 = 8.4 nM 8.08 Inhibition of N-terminal GST-tagged TRKC (456 to 825 residues) (unknown origin) ... 34038857
Tyrosine-protein kinase receptor TYRO3 IC50 = 9.1 nM 8.04 Inhibition of TYRO3 (unknown origin) using 5'-FAM-EFPIYDFLPAKKK-CONH2 as substra... 30347155
Tyrosine-protein kinase receptor UFO IC50 = 12.1 nM 7.92 Inhibition of N-terminal GST-tagged AXL (464 to 885 residues) (unknown origin) c... 34038857
Tyrosine-protein kinase receptor UFO IC50 = 12.1 nM 7.92 Inhibition of N-terminal GST-tagged human AXL cytoplasmic domain (464 to 885 end... 30347155
Tyrosine-protein kinase Mer IC50 = 13.8 nM 7.86 Inhibition of MERTK in human 697 cells assessed as reduction in phosphorylated M... 30347155

Literature References

PubMed DOI Target Context # Activities
30347155 10.1021/acs.jmedchem.8b01229 Mus musculus 12
30347155 10.1021/acs.jmedchem.8b01229 Unchecked 8
30347155 10.1021/acs.jmedchem.8b01229 Tyrosine-protein kinase Mer 4
30347155 10.1021/acs.jmedchem.8b01229 Receptor-type tyrosine-protein kinase FLT3 4
30347155 10.1021/acs.jmedchem.8b01229 Tyrosine-protein kinase receptor UFO 4
30347155 10.1021/acs.jmedchem.8b01229 Tyrosine-protein kinase receptor TYRO3 3
34038857 10.1016/j.ejmech.2021.113534 Platelet-derived growth factor receptor alpha 1
30347155 10.1021/acs.jmedchem.8b01229 NT-3 growth factor receptor 1
34038857 10.1016/j.ejmech.2021.113534 TRAF2 and NCK-interacting protein kinase 1
34038857 10.1016/j.ejmech.2021.113534 Mitogen-activated protein kinase kinase kinase kinase 4 1
34038857 10.1016/j.ejmech.2021.113534 NT-3 growth factor receptor 1
34038857 10.1016/j.ejmech.2021.113534 High affinity nerve growth factor receptor 1
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase receptor TYRO3 1
34038857 10.1016/j.ejmech.2021.113534 Receptor-type tyrosine-protein kinase FLT3 1
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase Mer 1
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase receptor UFO 1
30347155 10.1021/acs.jmedchem.8b01229 High affinity nerve growth factor receptor 1
30347155 10.1021/acs.jmedchem.8b01229 Mast/stem cell growth factor receptor Kit 1
30347155 10.1021/acs.jmedchem.8b01229 NUAK family SNF1-like kinase 1 1
30347155 10.1021/acs.jmedchem.8b01229 STE20-like serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine