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Compound Detail

CHEMBL1822146

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O=C(Cn1c(=O)ccc2cc(C(F)(F)F)ccc21)Nc1scc(Br)c1-c1ncn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822146
Phase Preclinical
Structure Type MOL
InChI Key CRWXJGJNJZPMRW-UHFFFAOYSA-N
4
Targets
4
Activities
2
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

498.3
MW (Da)
4.27
ALogP
6
HBA
2
HBD
92.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H11BrF3N5O2S
MW 498.28
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.05

Activity Summary

IC50 3 meas. best 8.7
EC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 8.7 8.7 2.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 8.3 8.3 5.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 8.05 8.05 9.0 1
Cortical neurone
CHEMBL613841
 EC50 5.54 5.54 2900.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 235.0 ng.hr.mL-1 Mus musculus
AUC 654739.92 ng.hr.mL-1 Rattus norvegicus
CL 9.233 mL.min-1.kg-1 Rattus norvegicus
F 34.0 % Rattus norvegicus
T1/2 0.07667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 2.0 nM 8.7 Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated fo... 21813278
Mitogen-activated protein kinase 9 IC50 = 5.0 nM 8.3 Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated fo... 21813278
Mitogen-activated protein kinase 10 IC50 = 9.0 nM 8.05 Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated fo... 21813278
Cortical neurone EC50 = 2900.0 nM 5.54 Neuroprotective activity in human cerebral cortical neurons assessed as reversal... 21813278

Literature References

PubMed DOI Target Context # Activities
21813278 10.1016/j.bmcl.2011.06.100 Rattus norvegicus 4
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 10 2
21813278 10.1016/j.bmcl.2011.06.100 Liver microsomes 2
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 1 2
21813278 10.1016/j.bmcl.2011.06.100 ADMET 2
21813278 10.1016/j.bmcl.2011.06.100 Tyrosine-protein kinase SYK 1
21813278 10.1016/j.bmcl.2011.06.100 Serine/threonine-protein kinase Chk1 1
21813278 10.1016/j.bmcl.2011.06.100 Cyclin-dependent kinase 5/CDK5 activator 1 1
21813278 10.1016/j.bmcl.2011.06.100 Cyclin-dependent kinase 2/cyclin A 1
21813278 10.1016/j.bmcl.2011.06.100 Cyclin-dependent kinase 1/cyclin B1 1
21813278 10.1016/j.bmcl.2011.06.100 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
21813278 10.1016/j.bmcl.2011.06.100 Aurora kinase A 1
21813278 10.1016/j.bmcl.2011.06.100 RAC-alpha serine/threonine-protein kinase 1
21813278 10.1016/j.bmcl.2011.06.100 Tyrosine-protein kinase ABL1 1
21813278 10.1016/j.bmcl.2011.06.100 Cortical neurone 1
21813278 10.1016/j.bmcl.2011.06.100 Nucleic Acid 1
21813278 10.1016/j.bmcl.2011.06.100 Brain 1
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 14 1
21813278 10.1016/j.bmcl.2011.06.100 Liver 1
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 9 1

Data from ChEMBL 36 via Core Engine