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Compound Detail

CHEMBL259060

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COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL259060
Phase Preclinical
Structure Type MOL
InChI Key WNTHBRVKPVTIQB-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
6
PK Parameters
18
Publications
0
Known Names

Molecular Properties

526.4
MW (Da)
4.67
ALogP
6
HBA
0
HBD
82.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20BrNO5S
MW 526.41
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 10 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 7.52 7.47 30.0 3
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.52 7.52 30.0 2
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 7.52 7.3767 30.0 3
Mitogen-activated protein kinase 8
CHEMBL5718
 IC50 5.58 5.58 2600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2395.0 ng.hr.mL-1 Rattus norvegicus
AUC 3364.0 ng.hr.mL-1 Rattus norvegicus
CL 6.983 mL.min-1.kg-1 Rattus norvegicus
Cmax 655.38 nM Rattus norvegicus
F 14.0 % Rattus norvegicus
Tmax 6.67 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 = 30.0 nM 7.52 Inhibition of human JNK1 by radiometric assay 18313304
Mitogen-activated protein kinase 10 IC50 = 30.0 nM 7.52 Inhibition of JNK3 18313304
Mitogen-activated protein kinase 8 IC50 = 30.0 nM 7.52 Inhibition of human JNK1 by radiometric assay 18313930
Mitogen-activated protein kinase 9 IC50 = 30.0 nM 7.52 Inhibition of JNK2 18313930
Mitogen-activated protein kinase 10 IC50 = 30.0 nM 7.52 Inhibition of JNK3 18313930
Mitogen-activated protein kinase 9 IC50 = 34.0 nM 7.47 Inhibition of JNK2 18313304
Mitogen-activated protein kinase 8 IC50 = 43.0 nM 7.37 Inhibition of human JNK1 alpha1 using GST-tagged ATF2 as substrate and [gamma33P... 23142618
Mitogen-activated protein kinase 9 IC50 = 72.0 nM 7.14 Inhibition of human JNK2 alpha2 using GST-tagged ATF2 as substrate and [gamma33P... 23142618
Mitogen-activated protein kinase 8 IC50 = 2600.0 nM 5.58 Inhibition of JNK1 in rat H9c2 cells assessed as inhibition of anisomycin-induce... 18313930

Literature References

PubMed DOI Target Context # Activities
18313304 10.1016/j.bmc.2008.02.027 Rattus norvegicus 12
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 8 2
23142618 10.1016/j.bmcl.2012.10.066 Mitogen-activated protein kinase 8 2
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 14 2
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 3 2
18313304 10.1016/j.bmc.2008.02.027 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase kinase kinase 7 2
18313304 10.1016/j.bmc.2008.02.027 Protein kinase C theta type 2
18313930 10.1016/j.bmc.2008.02.028 Mitogen-activated protein kinase 8 2
23142618 10.1016/j.bmcl.2012.10.066 Mitogen-activated protein kinase 9 1
23142618 10.1016/j.bmcl.2012.10.066 c-Jun N-terminal kinase, JNK 1
18313930 10.1016/j.bmc.2008.02.028 Mitogen-activated protein kinase 10 1
18313930 10.1016/j.bmc.2008.02.028 Mitogen-activated protein kinase 9 1
18313304 10.1016/j.bmc.2008.02.027 Unchecked 1
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase kinase kinase 1 1
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 10 1
18313304 10.1016/j.bmc.2008.02.027 Mitogen-activated protein kinase 9 1
18313304 10.1016/j.bmc.2008.02.027 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine