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Compound Detail

CHEMBL1682013

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O=C(CN1C(=O)CCc2ccccc21)Nc1scc(Br)c1-c1ncn[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682013
Phase Preclinical
Structure Type MOL
InChI Key JCKBTQZTGPJTII-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

432.3
MW (Da)
3.21
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.66
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 C17H14BrN5O2S
MW 432.30
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.94

Activity Summary

IC50 6 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.6 7.6 25.0 2
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.55 7.55 28.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.38 7.38 42.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 8 IC50 = 25.0 nM 7.6 Inhibition of recombinant JNK1 after 60 mins by TR-FRET assay 21316234
Mitogen-activated protein kinase 8 IC50 = 25.0 nM 7.6 Inhibition of recombinant JNK1 using ser73 of c-jun as substrate preincubated fo... 21813278
Mitogen-activated protein kinase 10 IC50 = 28.0 nM 7.55 Inhibition of recombinant JNK3 after 60 mins by TR-FRET assay 21316234
Mitogen-activated protein kinase 10 IC50 = 28.0 nM 7.55 Inhibition of recombinant JNK3 using ser73 of c-jun as substrate preincubated fo... 21813278
Mitogen-activated protein kinase 9 IC50 = 42.0 nM 7.38 Inhibition of recombinant JNK2 after 60 mins by TR-FRET assay 21316234
Mitogen-activated protein kinase 9 IC50 = 42.0 nM 7.38 Inhibition of recombinant JNK2 using ser73 of c-jun as substrate preincubated fo... 21813278

Literature References

PubMed DOI Target Context # Activities
21813278 10.1016/j.bmcl.2011.06.100 Liver microsomes 2
21316234 10.1016/j.bmcl.2011.01.046 Mitogen-activated protein kinase 10 1
21316234 10.1016/j.bmcl.2011.01.046 Mitogen-activated protein kinase 9 1
21316234 10.1016/j.bmcl.2011.01.046 Mitogen-activated protein kinase 8 1
21316234 10.1016/j.bmcl.2011.01.046 Mitogen-activated protein kinase 14 1
21316234 10.1016/j.bmcl.2011.01.046 Mitogen-activated protein kinase 1 1
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 10 1
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 8 1
21813278 10.1016/j.bmcl.2011.06.100 Mitogen-activated protein kinase 9 1
21813278 10.1016/j.bmcl.2011.06.100 Liver 1

Data from ChEMBL 36 via Core Engine