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Compound Detail

CHEMBL273158

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Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)NCC4CC4)cc3)c2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273158
Phase Preclinical
Structure Type MOL
InChI Key FOHZGCHKLPIBBX-UHFFFAOYSA-N
3
Targets
12
Activities
2
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.16
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

IC50 7 meas. best 5.75
Ki 5 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 11
CHEMBL3961
 Ki 6.36 6.36 440.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 6.32 6.32 480.0 4
Mitogen-activated protein kinase 11
CHEMBL3961
 IC50 5.75 5.75 1800.0 1
PBMC
CHEMBL613107
 IC50 5.6 5.6 2500.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.52 5.52 3000.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
F 50.0 % Rattus norvegicus
F 50.0 % Rattus norvegicus
T1/2 9.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 11 Ki = 440.0 nM 6.36 Inhibition of p38beta 17981461
Mitogen-activated protein kinase 14 Ki = 480.0 nM 6.32 Inhibition of p38alpha by fluorescence polarization assay 17981461
Mitogen-activated protein kinase 14 Ki = 480.0 nM 6.32 Inhibition of purified human p38alpha 18006306
Mitogen-activated protein kinase 14 Ki = 480.0 nM 6.32 Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-... 18614366
Mitogen-activated protein kinase 14 Ki = 480.0 nM 6.32 Inhibition of P38alpha MAPK (unknown origin) 31445234
Mitogen-activated protein kinase 11 IC50 = 1800.0 nM 5.75 Inhibition of p38beta 17981461
PBMC IC50 = 2500.0 nM 5.6 Inhibition of LPS-induced TNFalpha production in human PBMC 17981461
PBMC IC50 = 2500.0 nM 5.6 Inhibition of LPS-stimulated TNF alpha release in human PBMC cells by ELISA 18614366
Mitogen-activated protein kinase 14 IC50 = 3000.0 nM 5.52 Inhibition of p38alpha by fluorescence polarization assay 17981461
Mitogen-activated protein kinase 14 IC50 = 3000.0 nM 5.52 Inhibition of purified human p38alpha 18006306
Mitogen-activated protein kinase 14 IC50 = 3000.0 nM 5.52 Displacement of rhodamine-green labelled (2-(6-amino-3-imino-3H-xanthen-9-yl)-5-... 18614366
Mitogen-activated protein kinase 14 IC50 = 3000.0 nM 5.52 Inhibition of P38alpha MAPK (unknown origin) 31445234

Literature References

PubMed DOI Target Context # Activities
17981461 10.1016/j.bmcl.2007.10.043 Rattus norvegicus 5
17981461 10.1016/j.bmcl.2007.10.043 Mitogen-activated protein kinase 14 2
17981461 10.1016/j.bmcl.2007.10.043 Mitogen-activated protein kinase 11 2
18006306 10.1016/j.bmcl.2007.10.076 Mitogen-activated protein kinase 14 2
18006306 10.1016/j.bmcl.2007.10.076 Tyrosine-protein kinase Lck 2
18006306 10.1016/j.bmcl.2007.10.076 Mitogen-activated protein kinase 10 2
18614366 10.1016/j.bmcl.2008.06.048 Mitogen-activated protein kinase 14 2
18614366 10.1016/j.bmcl.2008.06.048 Rattus norvegicus 2
31445234 10.1016/j.ejmech.2019.111624 Mitogen-activated protein kinase 14 2
17981461 10.1016/j.bmcl.2007.10.043 PBMC 1
18006306 10.1016/j.bmcl.2007.10.076 Unchecked 1
18614366 10.1016/j.bmcl.2008.06.048 PBMC 1
18614366 10.1016/j.bmcl.2008.06.048 ADMET 1
- 10.6019/CHEMBL3988181 Unchecked 1

Data from ChEMBL 36 via Core Engine