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Compound Detail

CHEMBL1088751

PH-797804
🧪 Phase II
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🧪 Phase II
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088751
Name PH-797804
Phase Phase II
Structure Type MOL
InChI Key KCAJXIDMCNPGHZ-UHFFFAOYSA-N

Known Names

Ph-797804 PHA-797804
10
Targets
22
Activities
3
Assay Types
13
PK Parameters
20
Publications
2
Known Names
5
Indications
1
Mechanisms

Molecular Properties

477.3
MW (Da)
4.43
ALogP
4
HBA
1
HBD
60.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C22H19BrF2N2O3
MW 477.31
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.48

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
MAP kinase p38 alpha inhibitor INHIBITOR Mitogen-activated protein kinase 14 ✓ ✓

Indications

Arthritis, Rheumatoid Neuralgia, Postherpetic Osteoarthritis Pulmonary Disease, Chronic Obstructive Pain

Activity Summary

IC50 13 meas. best 8.98
Ki 5 meas. best 8.54
Kd 4 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 8.98 8.1383 1.1 6
Mitogen-activated protein kinase 14
CHEMBL260
 Kd 8.6 8.45 2.5 2
Mitogen-activated protein kinase 14
CHEMBL260
 Ki 8.54 8.39 2.9 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.47 8.47 3.4 2
PBMC
CHEMBL613107
 IC50 8.47 8.145 3.4 2
U-937
CHEMBL612794
 IC50 8.23 8.23 5.9 1
Mitogen-activated protein kinase 11
CHEMBL3961
 Ki 7.4 7.4 40.0 1
Blood
CHEMBL613416
 IC50 7.07 7.07 85.0 1
Mitogen-activated protein kinase 11
CHEMBL3961
 Kd 6.99 6.99 102.0 1
STE20-related kinase adapter protein alpha
CHEMBL1795198
 Kd 6.17 6.17 672.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase 12
CHEMBL4674
 Ki 5.2 5.2 6309.6 1
SARS-CoV-2
CHEMBL4303835
 IC50 4.72 4.72 18850.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.0 uL.min-1.(10^6cells)-1 Homo sapiens
F 9.3 % Rattus norvegicus
F 23.2 % Macaca fascicularis
F 35.7 % Rattus norvegicus
F 36.2 % Macaca fascicularis
F 59.6 % Canis lupus familiaris
F 80.4 % Rattus norvegicus
F 100.0 % Rattus norvegicus
Ka 1.08 10'7/M.s Homo sapiens
T1/2 3.93 hr Macaca fascicularis
T1/2 2.6 hr Rattus norvegicus
T1/2 11.4 hr Canis lupus familiaris
T1/2 0.006944 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 14 IC50 = 1.05 nM 8.98 Inhibition of p38alpha kinase-dependent HSP-27 phosphorylation in human U937 cel... 21620699
Mitogen-activated protein kinase 14 IC50 = 2.3 nM 8.64 Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 m... 21641211
Mitogen-activated protein kinase 14 IC50 = 2.5 nM 8.6 Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 m... 21641211
Mitogen-activated protein kinase 14 Kd = 2.5 nM 8.6 Binding affinity to wild type human biotin labelled p38 alpha (9 to 352 residues... 28834431
Mitogen-activated protein kinase 14 Ki = 2.9 nM 8.54 Inhibition of p38alpha kinase 21620699
PBMC IC50 = 3.4 nM 8.47 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 21641211
NON-PROTEIN TARGET IC50 = 3.4 nM 8.47 Antiinflammatory activity in human monocytes assessed as inhibition of LPS-induc... 21620699
NON-PROTEIN TARGET IC50 = 3.4 nM 8.47 Antiinflammatory activity in human monocytes assessed as inhibition of LPS-induc... 21620699
Mitogen-activated protein kinase 14 Kd = 5.0 nM 8.3 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 14 IC50 = 5.8 nM 8.24 Inhibition of p38alpha 20395140
Mitogen-activated protein kinase 14 Ki = 5.8 nM 8.24 Binding affinity to p38alpha 19950901
U-937 IC50 = 5.9 nM 8.23 Antiinflammatory activity in human U937 cells assessed as inhibition of LPS-indu... 21620699
PBMC IC50 = 15.0 nM 7.82 Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN... 21641211
Mitogen-activated protein kinase 14 IC50 = 17.4 nM 7.76 Inhibition of p38alpha kinase in human monocytes 21620699
Mitogen-activated protein kinase 11 Ki = 40.0 nM 7.4 Inhibition of p38beta kinase 21620699
Blood IC50 = 85.0 nM 7.07 Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind... 21620699
Mitogen-activated protein kinase 11 Kd = 102.0 nM 6.99 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 14 IC50 = 247.0 nM 6.61 Inhibition of p38alpha assessed as phosphorylation FITC-labeled Hsp27 after 60 m... 21641211
STE20-related kinase adapter protein alpha Kd = 672.0 nM 6.17 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Rho-associated protein kinase 2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
21641211 10.1016/j.bmcl.2011.04.121 Rattus norvegicus 7
21641211 10.1016/j.bmcl.2011.04.121 Liver microsomes 6
- 10.6019/CHEMBL5303304 U2OS 5
28834431 10.1021/acs.jmedchem.7b00745 Mitogen-activated protein kinase 14 5
21620699 10.1016/j.bmcl.2011.05.006 Rattus norvegicus 5
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
21620699 10.1016/j.bmcl.2011.05.006 Mitogen-activated protein kinase 14 3
21641211 10.1016/j.bmcl.2011.04.121 Caco-2 3
- 10.6019/CHEMBL5303304 Fibroblast 3
21620699 10.1016/j.bmcl.2011.05.006 No relevant target 3
- 10.6019/CHEMBL3301361 ADMET 3
21641211 10.1016/j.bmcl.2011.04.121 Cynomolgus monkey 3
21641211 10.1016/j.bmcl.2011.04.121 Mitogen-activated protein kinase 14 3
- 10.6019/CHEMBL3301361 No relevant target 2
21641211 10.1016/j.bmcl.2011.04.121 Canis familiaris 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21620699 10.1016/j.bmcl.2011.05.006 NON-PROTEIN TARGET 2
32634680 10.1016/j.ejmech.2020.112451 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2

Data from ChEMBL 36 via Core Engine