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Compound Detail

CHEMBL199679

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CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199679
Phase Preclinical
Structure Type MOL
InChI Key YQMXHHPOKLHLOD-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
12
PK Parameters
8
Publications
0
Known Names

Molecular Properties

541.5
MW (Da)
8.22
ALogP
3
HBA
0
HBD
25.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28Cl2F2N2O
MW 541.47
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.92

Activity Summary

IC50 10 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 10.1 8.978 0.1 5
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 9.6 8.09 0.2 2
Unchecked
CHEMBL612545
 IC50 8.46 8.2367 3.5 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.02 uM.hr/mg.kg Rattus norvegicus
AUC 2.29 uM.hr/mg.kg Canis lupus familiaris
AUC 0.6 uM.hr/mg.kg Macaca mulatta
CL 11.9 mL.min-1.kg-1 Rattus norvegicus
CL 5.5 mL.min-1.kg-1 Canis lupus familiaris
CL 29.25 mL.min-1.kg-1 Macaca mulatta
F 69.3 % Rattus norvegicus
F 36.2 % Canis lupus familiaris
F 56.5 % Macaca mulatta
T1/2 4.13 hr Rattus norvegicus
T1/2 19.77 hr Canis lupus familiaris
T1/2 9.7 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 0.08 nM 10.1 Inhibition of wild type p38alpha 17855341
Mitogen-activated protein kinase 14 IC50 = 0.14 nM 9.85 Inhibition of P38 alpha MAPK 16242322
Mitogen-activated protein kinase 11 IC50 = 0.25 nM 9.6 Inhibition of wild type p38beta 17855341
Mitogen-activated protein kinase 14 IC50 = 1.7 nM 8.77 Inhibition of TNF alpha release in THP1 cells 16242322
Mitogen-activated protein kinase 14 IC50 = 2.4 nM 8.62 Inhibition of LPS stimulated TNF alpha release in whole blood 16242322
Unchecked IC50 = 3.5 nM 8.46 Inhibition of LPS-stimulated TNFalpha production in p38alpha expressing mouse pe... 17855341
Unchecked IC50 = 6.8 nM 8.17 Inhibition of LPS-stimulated TNFalpha production in p38beta deficient mouse peri... 17855341
Unchecked IC50 = 8.3 nM 8.08 Inhibition of LPS-stimulated TNFalpha production in p38beta T106M mutant express... 17855341
Mitogen-activated protein kinase 14 IC50 = 28.0 nM 7.55 Inhibition of p38alpha T106M mutant 17855341
Mitogen-activated protein kinase 11 IC50 = 260.0 nM 6.58 Inhibition of p38beta T106M mutant 17855341

Literature References

PubMed DOI Target Context # Activities
16242322 10.1016/j.bmcl.2005.09.065 Rattus norvegicus 5
16242322 10.1016/j.bmcl.2005.09.065 Canis familiaris 5
16242322 10.1016/j.bmcl.2005.09.065 Rhesus monkey 5
17855341 10.1074/jbc.m704236200 Unchecked 4
16242322 10.1016/j.bmcl.2005.09.065 Mitogen-activated protein kinase 14 3
17855341 10.1074/jbc.m704236200 Mus musculus 3
17855341 10.1074/jbc.m704236200 Mitogen-activated protein kinase 14 2
17855341 10.1074/jbc.m704236200 Mitogen-activated protein kinase 11 2

Data from ChEMBL 36 via Core Engine