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Compound Detail

CHEMBL143134

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Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCc3ccncc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143134
Phase Preclinical
Structure Type MOL
InChI Key RCOGIBMVENMBNJ-UHFFFAOYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

519.6
MW (Da)
7.29
ALogP
5
HBA
2
HBD
81.1
PSA (Ų)
0.24
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H33N5O2
MW 519.65
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.47

Activity Summary

Kd 4 meas. best 10.0
IC50 3 meas. best 7.77
EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL2336
 Kd 10.0 10.0 0.1 1
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 9.98 9.3 0.1 3
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.77 7.77 17.0 1
Tumor necrosis factor
CHEMBL1825
 EC50 7.7 6.895 20.0 2
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.67 6.67 213.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.04 6.04 901.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 Kd = 0.1 nM 10.0 Kd value and murine Mitogen-activated protein kinase p38 alpha complex was calcu... 14561087
Mitogen-activated protein kinase 14 Kd = 0.104 nM 9.98 Dissociation constant at Tref against human Mitogen-activated protein kinase p38... 14561086
Mitogen-activated protein kinase 14 Kd = 0.5 nM 9.3 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 Kd = 2.4 nM 8.62 Dissociation constant at Tm against human Mitogen-activated protein kinase p38 a... 14561086
Mitogen-activated protein kinase 14 IC50 = 17.0 nM 7.77 Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-... 26800309
Tumor necrosis factor EC50 = 20.0 nM 7.7 Tested for inhibition of Tumor necrosis factor, alpha in THP cells 14561087
Mitogen-activated protein kinase 12 IC50 = 213.0 nM 6.67 Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-... 26800309
Tumor necrosis factor EC50 = 820.0 nM 6.09 Tested for inhibition of Tumor necrosis factor, alpha in human whole blood 14561087
Tyrosine-protein kinase HCK IC50 = 901.0 nM 6.04 Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET pepti... 26800309

Literature References

PubMed DOI Target Context # Activities
14561087 10.1021/jm030121k Tumor necrosis factor 4
14561086 10.1021/jm030120s Mitogen-activated protein kinase 14 3
14561087 10.1021/jm030121k Mitogen-activated protein kinase 14 2
26800309 10.1021/acs.jmedchem.5b01029 NON-PROTEIN TARGET 2
14561087 10.1021/jm030121k Mus musculus 1
26800309 10.1021/acs.jmedchem.5b01029 Cytochrome P450 2C19 1
26800309 10.1021/acs.jmedchem.5b01029 Cytochrome P450 2D6 1
26800309 10.1021/acs.jmedchem.5b01029 Cytochrome P450 3A4 1
26800309 10.1021/acs.jmedchem.5b01029 Cytochrome P450 2C9 1
26800309 10.1021/acs.jmedchem.5b01029 Mitogen-activated protein kinase 12 1
26800309 10.1021/acs.jmedchem.5b01029 Tyrosine-protein kinase HCK 1
26800309 10.1021/acs.jmedchem.5b01029 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine