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Compound Detail

CHEMBL561932

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Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL561932
Phase Preclinical
Structure Type MOL
InChI Key VPYHMFOFGLWNPN-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
4
PK Parameters
19
Publications
0
Known Names

Molecular Properties

451.9
MW (Da)
4.15
ALogP
6
HBA
2
HBD
81.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClFN5O2
MW 451.89
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 4 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 8.96 8.96 1.1 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.82 8.82 1.5 1
Blood
CHEMBL613416
 IC50 8.6 8.6 2.5 1
Mitogen-activated protein kinase 13
CHEMBL2939
 IC50 8.4 8.4 4.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6547.0 ng.hr.mL-1 Rattus norvegicus
CL 4.333 mL.min-1.kg-1 Rattus norvegicus
F 84.0 % Rattus norvegicus
T1/2 5.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 1.1 nM 8.96 Inhibition of LPS-induced TNFalpha release in human THP1 cells after 3 hrs 19574047
Mitogen-activated protein kinase 14 IC50 = 1.5 nM 8.82 Inhibition of human recombinant p38alpha assessed as phosphorylation of ATF2 by ... 19574047
Blood IC50 = 2.5 nM 8.6 Inhibition of TNF-alpha-stimulated IL8 production in human whole blood incubated... 19574047
Mitogen-activated protein kinase 13 IC50 = 4.0 nM 8.4 Inhibition of p38delta 19574047

Literature References

PubMed DOI Target Context # Activities
19574047 10.1016/j.bmcl.2009.06.058 Rattus norvegicus 11
19574047 10.1016/j.bmcl.2009.06.058 No relevant target 3
19574047 10.1016/j.bmcl.2009.06.058 Plasma 2
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 10 1
19574047 10.1016/j.bmcl.2009.06.058 ADMET 1
19574047 10.1016/j.bmcl.2009.06.058 Cytochrome P450 2D6 1
19574047 10.1016/j.bmcl.2009.06.058 Cytochrome P450 2C19 1
19574047 10.1016/j.bmcl.2009.06.058 Cytochrome P450 2C9 1
19574047 10.1016/j.bmcl.2009.06.058 Cytochrome P450 1A2 1
19574047 10.1016/j.bmcl.2009.06.058 Cytochrome P450 3A4 1
19574047 10.1016/j.bmcl.2009.06.058 RAF proto-oncogene serine/threonine-protein kinase 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 14 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 9 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 8 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 12 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 11 1
19574047 10.1016/j.bmcl.2009.06.058 Mitogen-activated protein kinase 13 1
19574047 10.1016/j.bmcl.2009.06.058 Blood 1
19574047 10.1016/j.bmcl.2009.06.058 THP-1 1

Data from ChEMBL 36 via Core Engine