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Compound Detail

CHEMBL347496

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Cc1ccccc1C(=O)c1ccc(Nc2ccc(Br)cc2N)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL347496
Phase Preclinical
Structure Type MOL
InChI Key HDCLCHNAEZNGNV-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

415.7
MW (Da)
5.97
ALogP
3
HBA
2
HBD
55.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16BrClN2O
MW 415.72
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.33

Activity Summary

IC50 9 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 8.4 7.824 4.0 5
Unchecked
CHEMBL612545
 IC50 8.4 8.125 4.0 2
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 7.41 7.41 39.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 IC50 = 4.0 nM 8.4 In vitro inhibition of cytokine IL-8 release by human polymorphonuclear cells 14667219
Unchecked IC50 = 4.0 nM 8.4 Anti-inflammatory activity in human PBMC cells assessed as inhibition of LPS-ind... 30542530
MAP kinase p38 IC50 = 5.0 nM 8.3 In vitro inhibition of TNF-alpha release from LPS stimulated human peripheral bl... 14667219
Unchecked IC50 = 14.0 nM 7.85 Anti-inflammatory activity in human PBMC cells assessed as inhibition of LPS-ind... 30542530
MAP kinase p38 IC50 = 17.0 nM 7.77 In vitro inhibition of cytokine IL-6 release by human polymorphonuclear cells 14667219
MAP kinase p38 IC50 = 30.0 nM 7.52 In vitro inhibition of IL1-beta release from LPS stimulated human peripheral blo... 14667219
Mitogen-activated protein kinase 14 IC50 = 39.0 nM 7.41 In vitro inhibitory activity determined against human mitogen-activated protein ... 14667219
Mitogen-activated protein kinase 14 IC50 = 39.0 nM 7.41 Inhibition of P38alphaMAPK (unknown origin) 30542530
MAP kinase p38 IC50 = 74.0 nM 7.13 In vitro inhibition of cytokine IL-10 release by human polymorphonuclear cells 14667219

Literature References

PubMed DOI Target Context # Activities
14667219 10.1021/jm030851s MAP kinase p38 5
14667219 10.1021/jm030851s Mus musculus 5
14667219 10.1021/jm030851s Homo sapiens 3
14667219 10.1021/jm030851s Mitogen-activated protein kinase 14 2
14667219 10.1021/jm030851s Myeloperoxidase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
30542530 10.1039/C8MD00300A Unchecked 2
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; ERK1/ERK2 1
14667219 10.1021/jm030851s Mitogen-activated protein kinase 8 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
30542530 10.1039/C8MD00300A Mitogen-activated protein kinase 14 1

Data from ChEMBL 36 via Core Engine