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Compound Detail

CHEMBL3781102

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CC(=O)Nc1cc(COc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)c3ccccc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3781102
Phase Preclinical
Structure Type MOL
InChI Key VOIHJDKJPGOZPU-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

562.7
MW (Da)
7.21
ALogP
6
HBA
3
HBD
110.2
PSA (Ų)
0.19
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 C33H34N6O3
MW 562.67
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -1.46

Activity Summary

IC50 8 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.7 8.65 2.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.4 8.16 4.0 2
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 7.29 7.29 51.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.78 6.78 166.0 1
Mitogen-activated protein kinase 12
CHEMBL4674
 IC50 6.71 6.71 195.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 2.0 nM 8.7 Inhibition of human recombinant p38 alpha assessed as phosphorylation of MAPKAP-... 26800309
Mitogen-activated protein kinase 14 IC50 = 2.5 nM 8.6 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
NON-PROTEIN TARGET IC50 = 4.0 nM 8.4 Antiinflammatory activity in differentiated human U937 cells assessed as inhibit... 26800309
NON-PROTEIN TARGET IC50 = 12.0 nM 7.92 Antiinflammatory activity in differentiated human U937 cells assessed as inhibit... 26800309
Tyrosine-protein kinase HCK IC50 = 51.0 nM 7.29 Inhibition of HCK (unknown origin) preincubated for 2 hrs followed by FRET pepti... 26800309
Proto-oncogene tyrosine-protein kinase Src IC50 = 166.0 nM 6.78 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -
Mitogen-activated protein kinase 12 IC50 = 195.0 nM 6.71 Inhibition of human recombinant p38 gamma assessed as phosphorylation of MAPKAP-... 26800309
Mitogen-activated protein kinase 12 IC50 = 195.0 nM 6.71 Fluorescence Resonance Energy Transfer (FRET) Assay: The enzyme inhibitory activ... -

Literature References

PubMed DOI Target Context # Activities
26800309 10.1021/acs.jmedchem.5b01029 NON-PROTEIN TARGET 4
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