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Compound Detail

CHEMBL4877347

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CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4cc(C)nc(C)c4)CC3)cn([C@H]3CC[C@H](O)CC3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4877347
Phase Preclinical
Structure Type MOL
InChI Key MSWOWUREQODTRO-LQGLAIQGSA-N
11
Targets
22
Activities
2
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

518.7
MW (Da)
5.54
ALogP
7
HBA
2
HBD
96.2
PSA (Ų)
0.43
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N6O2
MW 518.71
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.79

Activity Summary

IC50 18 meas. best 9.11
Ki 4 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase Mer
CHEMBL5331
 Ki 9.72 9.72 0.2 1
Tyrosine-protein kinase Mer
CHEMBL5331
 IC50 9.11 8.73 0.8 3
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 8.47 7.43 3.4 3
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 IC50 7.82 7.1067 15.0 3
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 Ki 7.72 7.72 19.1 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 IC50 7.58 7.215 26.1 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.51 7.51 31.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 7.38 7.38 41.9 1
NT-3 growth factor receptor
CHEMBL5608
 IC50 7.38 7.38 42.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 7.37 7.37 42.5 1
TRAF2 and NCK-interacting protein kinase
CHEMBL4527
 IC50 7.17 7.17 67.7 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
 IC50 7.16 7.16 69.0 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 7.02 7.02 95.7 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
 Ki 7.01 7.01 97.5 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 IC50 6.95 6.95 112.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1296.78 ng.hr.mL-1 Mus musculus
CL 33.0 mL.min-1.kg-1 Mus musculus
Cmax 9200.0 nM Mus musculus
T1/2 3.8 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase Mer Ki = 0.19 nM 9.72 ATP competitive inhibition of MERTK (unknown origin) 34038857
Tyrosine-protein kinase Mer IC50 = 0.77 nM 9.11 Inhibition of N-terminal GST-tagged MERTK (528 to 999 residues) (unknown origin)... 34038857
Tyrosine-protein kinase Mer IC50 = 0.9 nM 9.05 Inhibition of MERTK (unknown origin) 34038857
Receptor-type tyrosine-protein kinase FLT3 IC50 = 3.4 nM 8.47 Inhibition of N-terminal GST-tagged FLT3 (564 to 993 residues) (unknown origin) ... 34038857
Tyrosine-protein kinase Mer IC50 = 9.4 nM 8.03 Inhibition of MERTK in human 697 cells assessed as reduction in phosphorylation ... 34038857
Tyrosine-protein kinase receptor TYRO3 IC50 = 15.0 nM 7.82 Inhibition of N-terminal GST-tagged TYRO3 (453 to 890 residues) (unknown origin)... 34038857
Tyrosine-protein kinase receptor TYRO3 Ki = 19.1 nM 7.72 ATP competitive inhibition of TYRO3 (unknown origin) 34038857
Tyrosine-protein kinase receptor UFO IC50 = 26.1 nM 7.58 Inhibition of N-terminal GST-tagged AXL (464 to 885 residues) (unknown origin) c... 34038857
High affinity nerve growth factor receptor IC50 = 31.1 nM 7.51 Inhibition of N-terminal GST-tagged TRKA (436 to 790 residues) (unknown origin) ... 34038857
Tyrosine-protein kinase receptor TYRO3 IC50 = 42.0 nM 7.38 Inhibition of TYRO3 (unknown origin) 34038857
NT-3 growth factor receptor IC50 = 42.1 nM 7.38 Inhibition of N-terminal GST-tagged TRKC (456 to 825 residues) (unknown origin) ... 34038857
Receptor-type tyrosine-protein kinase FLT3 Ki = 41.9 nM 7.38 ATP competitive inhibition of FLT3 (unknown origin) 34038857
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 42.5 nM 7.37 Inhibition of N-terminal GST-tagged HGK (1 to 328 residues) (unknown origin) cyt... 34038857
TRAF2 and NCK-interacting protein kinase IC50 = 67.7 nM 7.17 Inhibition of N-terminal GST-tagged TNIK (1 to 314 residues) (unknown origin) cy... 34038857
BDNF/NT-3 growth factors receptor IC50 = 69.0 nM 7.16 Inhibition of N-terminal GST-tagged TRKB (456 to 822 residues) (unknown origin) ... 34038857
Receptor-type tyrosine-protein kinase FLT3 IC50 = 90.0 nM 7.05 Inhibition of FLT3 (unknown origin) 34038857
Maternal embryonic leucine zipper kinase IC50 = 95.7 nM 7.02 Inhibition of N-terminal GST-tagged MELK (1 to 493 residues) (unknown origin) ex... 34038857
Tyrosine-protein kinase receptor UFO Ki = 97.5 nM 7.01 ATP competitive inhibition of AXL (unknown origin) 34038857
Platelet-derived growth factor receptor alpha IC50 = 112.0 nM 6.95 Inhibition of PDGFRalpha (unknown origin) 34038857
Tyrosine-protein kinase receptor UFO IC50 = 140.0 nM 6.85 Inhibition of AXL (unknown origin) 34038857

Literature References

PubMed DOI Target Context # Activities
34038857 10.1016/j.ejmech.2021.113534 ADMET 6
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase Mer 5
34038857 10.1016/j.ejmech.2021.113534 Receptor-type tyrosine-protein kinase FLT3 4
34038857 10.1016/j.ejmech.2021.113534 Unchecked 4
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase receptor UFO 3
34038857 10.1016/j.ejmech.2021.113534 Tyrosine-protein kinase receptor TYRO3 3
34038857 10.1016/j.ejmech.2021.113534 Platelet-derived growth factor receptor alpha 1
34038857 10.1016/j.ejmech.2021.113534 Maternal embryonic leucine zipper kinase 1
34038857 10.1016/j.ejmech.2021.113534 BDNF/NT-3 growth factors 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 Cytochrome P450 1A2 1
34038857 10.1016/j.ejmech.2021.113534 Cytochrome P450 2C19 1
34038857 10.1016/j.ejmech.2021.113534 Cytochrome P450 2C9 1
34038857 10.1016/j.ejmech.2021.113534 Cytochrome P450 2D6 1

Data from ChEMBL 36 via Core Engine