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Compound Detail

CHEMBL279416

VK-19911
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Fc1ccc(-c2ncn(C3CCNCC3)c2-c2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279416
Name VK-19911
Phase Preclinical
Structure Type MOL
InChI Key QBACMJFLMUCPNA-UHFFFAOYSA-N
2
Targets
9
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

322.4
MW (Da)
3.68
ALogP
4
HBA
1
HBD
42.7
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN4
MW 322.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.98

Activity Summary

IC50 7 meas. best 7.42
Kd 1 meas. best 7.82
Ki 1 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 Kd 7.82 7.82 15.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.42 7.32 38.0 2
MAP kinase p38
CHEMBL2094115
 IC50 7.3 6.994 50.0 5
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 7.22 7.22 60.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 Kd = 15.0 nM 7.82 Inhibition of p38 MAPK activity assessed as EGFR phosphorylation 17948975
Mitogen-activated protein kinase 14 IC50 = 38.0 nM 7.42 In vitro inhibitory activity determined against human mitogen-activated protein ... 14667219
MAP kinase p38 IC50 = 50.0 nM 7.3 In vitro inhibition of cytokine IL-8 release by human polymorphonuclear cells 14667219
Mitogen-activated protein kinase 14 IC50 = 60.0 nM 7.22 Inhibitory concentration against mitogen-activated protein kinase p38 alpha 11354358
Mitogen-activated protein kinase 14 Ki = 60.0 nM 7.22 Inhibition of p38alpha kinase 24900264
MAP kinase p38 IC50 = 71.0 nM 7.15 In vitro inhibition of cytokine IL-10 release by human polymorphonuclear cells 14667219
MAP kinase p38 IC50 = 90.0 nM 7.05 In vitro inhibition of TNF-alpha release from LPS stimulated human peripheral bl... 14667219
MAP kinase p38 IC50 = 125.0 nM 6.9 In vitro inhibition of cytokine IL-6 release by human polymorphonuclear cells 14667219
MAP kinase p38 IC50 = 272.0 nM 6.57 In vitro inhibition of IL1-beta release from LPS stimulated human peripheral blo... 14667219

Literature References

PubMed DOI Target Context # Activities
14667219 10.1021/jm030851s MAP kinase p38 5
14667219 10.1021/jm030851s Homo sapiens 3
14667219 10.1021/jm030851s Mitogen-activated protein kinase 14 2
14667219 10.1021/jm030851s Mitogen-activated protein kinase; ERK1/ERK2 1
14667219 10.1021/jm030851s Mitogen-activated protein kinase 11 1
14667219 10.1021/jm030851s Mitogen-activated protein kinase 12 1
14667219 10.1021/jm030851s Mitogen-activated protein kinase 13 1
14667219 10.1021/jm030851s Mitogen-activated protein kinase 8 1
11354358 10.1016/s0960-894x(01)00163-9 Mitogen-activated protein kinase 14 1
17948975 10.1021/jm0611915 MAP kinase p38 1
24900264 10.1021/ml2001455 Mitogen-activated protein kinase 14 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine