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Compound Detail

CHEMBL94417

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O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)cc2N1c1c(Cl)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL94417
Phase Preclinical
Structure Type MOL
InChI Key YAWZIQKDHQIHOS-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

489.4
MW (Da)
5.71
ALogP
3
HBA
2
HBD
47.6
PSA (Ų)
0.50
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20Cl2F2N4O
MW 489.35
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.93

Activity Summary

IC50 9 meas. best 8.59
Ki 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL2336
 IC50 8.59 8.59 2.6 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.59 8.59 2.6 3
THP-1
CHEMBL614245
 IC50 8.4 8.4 4.0 1
Homo sapiens
CHEMBL372
 IC50 8.11 8.11 7.8 1
Blood
CHEMBL613416
 IC50 8.11 7.615 7.8 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.06 6.06 870.0 1
Unchecked
CHEMBL612545
 IC50 6.03 6.03 940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 2.6 nM 8.59 Inhibitory activity against mitogen-activated protein kinase p38 alpha 12482439
Mitogen-activated protein kinase 14 IC50 = 2.6 nM 8.59 Inhibition of p38alpha 18271520
Mitogen-activated protein kinase 14 IC50 = 2.6 nM 8.59 Inhibition of mouse p38alpha after 3 hrs by SPA method 20378346
Mitogen-activated protein kinase 14 IC50 = 2.6 nM 8.59 Inhibition of p38alpha MAPK (unknown origin) -
THP-1 IC50 = 4.0 nM 8.4 Inhibition of LPS-induced TNFalpha production in human THP1 cells after 4 hrs by... 20378346
Homo sapiens IC50 = 7.8 nM 8.11 Inhibition of LPS-stimulated TNF-alpha production in monocyte cells 12482439
Blood IC50 = 7.8 nM 8.11 Suppression of TNFalpha production in LPS-stimulated whole blood 18271520
Blood IC50 = 76.0 nM 7.12 Inhibition of LPS-induced TNFalpha production in human whole blood 20378346
Voltage-gated inwardly rectifying potassium channel KCNH2 Ki = 870.0 nM 6.06 Displacement of labeled MK-499 from human ERG in HEK293 cells 20378346
Unchecked IC50 = 940.0 nM 6.03 Displacement of labeled diltiazem from calcium channel in guinea-pig hind limb s... 20378346

Literature References

PubMed DOI Target Context # Activities
12482439 10.1016/s0960-894x(02)00752-7 Mitogen-activated protein kinase 14 1
12482439 10.1016/s0960-894x(02)00752-7 Homo sapiens 1
18271520 10.1021/jm070654j Mitogen-activated protein kinase 14 1
18271520 10.1021/jm070654j Blood 1
20378346 10.1016/j.bmcl.2010.03.069 Mitogen-activated protein kinase 14 1
20378346 10.1016/j.bmcl.2010.03.069 THP-1 1
20378346 10.1016/j.bmcl.2010.03.069 Blood 1
20378346 10.1016/j.bmcl.2010.03.069 No relevant target 1
20378346 10.1016/j.bmcl.2010.03.069 Unchecked 1
20378346 10.1016/j.bmcl.2010.03.069 Voltage-gated inwardly rectifying potassium channel KCNH2 1
- 10.1007/s00044-012-0179-7 Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine