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Compound Detail

CHEMBL4755663

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CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755663
Phase Preclinical
Structure Type MOL
InChI Key ODLDMAFDYHTWSE-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

384.5
MW (Da)
4.85
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O
MW 384.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.11

Activity Summary

Kd 4 meas. best 7.28
IC50 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Platelet-derived growth factor receptor beta
CHEMBL1913
 Kd 7.28 7.28 53.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 7.09 7.09 82.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.85 6.85 142.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 Kd 6.82 6.82 150.0 1
Mitogen-activated protein kinase kinase kinase 19
CHEMBL6191
 Kd 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Platelet-derived growth factor receptor beta Kd = 53.0 nM 7.28 Binding affinity to wild-type human partial length PDGFRB (V582 to Y1009 residue... 32696648
Receptor-type tyrosine-protein kinase FLT3 Kd = 82.0 nM 7.09 Binding affinity to wild-type human partial length FLT3 (V592 to Y969 residues) ... 32696648
Tyrosine-protein kinase BTK IC50 = 142.0 nM 6.85 Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed... 32696648
Mast/stem cell growth factor receptor Kit Kd = 150.0 nM 6.82 Binding affinity to wild-type human partial length KIT (I571 to D952 residues) e... 32696648
Mitogen-activated protein kinase kinase kinase 19 Kd = 160.0 nM 6.8 Binding affinity to wild-type human partial length YSK4 (T1019 to H1328 residues... 32696648

Literature References

PubMed DOI Target Context # Activities
32696648 10.1021/acs.jmedchem.0c00702 Tyrosine-protein kinase BTK 1
32696648 10.1021/acs.jmedchem.0c00702 No relevant target 1
32696648 10.1021/acs.jmedchem.0c00702 Receptor-type tyrosine-protein kinase FLT3 1
32696648 10.1021/acs.jmedchem.0c00702 Mast/stem cell growth factor receptor Kit 1
32696648 10.1021/acs.jmedchem.0c00702 Platelet-derived growth factor receptor beta 1
32696648 10.1021/acs.jmedchem.0c00702 Mitogen-activated protein kinase kinase kinase 19 1

Data from ChEMBL 36 via Core Engine