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Compound Detail

CHEMBL5070593

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Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(CC(=O)Nc4cccc(F)c4)cc3)n2)[nH]n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070593
Phase Preclinical
Structure Type MOL
InChI Key QJOKMKBZEMLHIM-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
4.07
ALogP
8
HBA
4
HBD
114.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30FN9O
MW 515.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -2.09

Activity Summary

IC50 7 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 8.21 7.97 6.2 2
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
 IC50 7.06 7.06 87.6 1
Aurora kinase A
CHEMBL4722
 IC50 7.02 7.02 96.4 1
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 7.0 7.0 100.2 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 IC50 6.95 6.95 113.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 5.85 5.85 1421.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 6.2 nM 8.21 Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 bac... 35081714
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 18.68 nM 7.73 Inhibition of human RET V804M mutant using 5-FAM- peptide as substrate preincuba... 35081714
Macrophage colony-stimulating factor 1 receptor IC50 = 87.57 nM 7.06 Inhibition of CSF-1R (unknown origin) using 5-FAM- peptide as substrate preincub... 35081714
Aurora kinase A IC50 = 96.38 nM 7.02 Inhibition of Aurora A (unknown origin) using 5-FAM- peptide as substrate preinc... 35081714
High affinity nerve growth factor receptor IC50 = 100.17 nM 7.0 Inhibition of TRKA (unknown origin) using 5-FAM- peptide as substrate preincubat... 35081714
Receptor-type tyrosine-protein kinase FLT3 IC50 = 112.95 nM 6.95 Inhibition of FLT3 (unknown origin) using 5-FAM- peptide as substrate preincubat... 35081714
Mitogen-activated protein kinase kinase kinase kinase 4 IC50 = 1421.75 nM 5.85 Inhibition of MAP4K4 (unknown origin) using 5-FAM- peptide as substrate preincub... 35081714

Literature References

PubMed DOI Target Context # Activities
35081714 10.1021/acs.jmedchem.1c01280 LC-2-ad 8
35081714 10.1021/acs.jmedchem.1c01280 Proto-oncogene tyrosine-protein kinase receptor Ret 7
35081714 10.1021/acs.jmedchem.1c01280 Proto-oncogene tyrosine-protein kinase receptor Ret /Nuclear receptor coactivator 4 fusion protein 4
35081714 10.1021/acs.jmedchem.1c01280 Unchecked 4
35081714 10.1021/acs.jmedchem.1c01280 Aurora kinase A 1
35081714 10.1021/acs.jmedchem.1c01280 Macrophage colony-stimulating factor 1 receptor 1
35081714 10.1021/acs.jmedchem.1c01280 Mitogen-activated protein kinase kinase kinase kinase 4 1
35081714 10.1021/acs.jmedchem.1c01280 Serine/threonine-protein kinase Nek2 1
35081714 10.1021/acs.jmedchem.1c01280 High affinity nerve growth factor receptor 1
35081714 10.1021/acs.jmedchem.1c01280 Receptor-type tyrosine-protein kinase FLT3 1

Data from ChEMBL 36 via Core Engine