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Compound Detail

CHEMBL508280

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O=[N+]([O-])c1cnc(Sc2nnc(O)n2-c2ccc3c(c2)OCCO3)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL508280
Phase Preclinical
Structure Type MOL
InChI Key QFRLDZGQEZCCJZ-UHFFFAOYSA-N
8
Targets
14
Activities
4
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.26
ALogP
11
HBA
1
HBD
125.4
PSA (Ų)
0.54
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 C13H9N5O5S2
MW 379.38
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.80

Activity Summary

IC50 10 meas. best 7.5
Kd 2 meas. best 5.09
EC50 1 meas. best 4.91
Ki 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase 10
CHEMBL2637
 IC50 7.5 6.895 31.9 2
Unchecked
CHEMBL612545
 IC50 6.97 6.76 108.0 2
Mitogen-activated protein kinase 8
CHEMBL2276
 IC50 6.55 6.4667 280.0 3
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.52 6.52 300.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 IC50 6.3 6.3 500.0 1
Mitogen-activated protein kinase 1
CHEMBL5233
 Ki 5.64 5.64 2300.0 1
Replicase polyprotein 1ab
CHEMBL4295557
 IC50 5.42 5.42 3800.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Kd 5.09 4.69 8100.0 2
c-Jun N-terminal kinase, JNK
CHEMBL2096667
 EC50 4.91 4.91 12400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase 10 IC50 = 31.9 nM 7.5 Inhibition of JNK3 (unknown origin) irradiated with 400 nm light 35200035
Unchecked IC50 = 108.0 nM 6.97 Displacement of biotin-labeled pep-JIP11 from JNK by DELFIA assay 19271755
Unchecked IC50 = 280.0 nM 6.55 Inhibition of JNK by time-resolved FRET assay 19271755
Mitogen-activated protein kinase 8 IC50 = 280.0 nM 6.55 Inhibition of JNK1 by TR-FRET assay 20045647
Mitogen-activated protein kinase 8 IC50 = 280.0 nM 6.55 Inhibition of JNK1 (unknown origin) using ATF2 as substrate after 1 hr by Lantha... 31274316
Replicase polyprotein 1ab IC50 = 300.0 nM 6.52 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Mitogen-activated protein kinase 9 IC50 = 500.0 nM 6.3 Displacement of biotin-labeled pep-JIP1from JNK2 by DELFIA assay 20045647
Mitogen-activated protein kinase 8 IC50 = 500.0 nM 6.3 Inhibition of JNK1 20146479
Mitogen-activated protein kinase 10 IC50 = 507.0 nM 6.29 Inhibition of JNK3 (unknown origin) in dark 35200035
Mitogen-activated protein kinase 1 Ki = 2300.0 nM 5.64 Binding affinity to rat full-length ERK2 using FQRKTLQRRNLKGLNLNL-XXX-TGPLSPGPF ... 36205714
Replicase polyprotein 1ab IC50 = 3800.0 nM 5.42 MERS_3CL Pro protease inhibition IC50 by FRET kind of response from peptide sub... -
Mitogen-activated protein kinase 9 Kd = 8100.0 nM 5.09 Inhibition of wild-type JNK2 by isothermal calorimetry 20045647
c-Jun N-terminal kinase, JNK EC50 = 12400.0 nM 4.91 Inhibition of TNF-alpha-stimulated c-Jun phosphorylation in human HeLa cells tre... 20146479
Mitogen-activated protein kinase 9 Kd = 51100.0 nM 4.29 Inhibition of JNK2 C163S mutant by isothermal calorimetry 20045647

Literature References

PubMed DOI Target Context # Activities
30523084 10.1126/science.aat9446 Plasmodium berghei 4
20045647 10.1016/j.bmc.2009.12.013 Mitogen-activated protein kinase 9 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
26704265 10.1016/j.bmcl.2015.11.099 Mitogen-activated protein kinase 8 3
35200035 10.1021/acs.jmedchem.1c01947 Mitogen-activated protein kinase 10 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19271755 10.1021/jm801503n Unchecked 2
30523084 10.1126/science.aat9446 HepG2-CD81 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
36205714 10.1021/acs.jmedchem.2c01244 Mitogen-activated protein kinase 1 1
31274316 10.1021/acs.jmedchem.9b00089 Mitogen-activated protein kinase 8 1
20146479 10.1021/jm9003279 c-Jun N-terminal kinase, JNK 1
20146479 10.1021/jm9003279 Mitogen-activated protein kinase 8 1
20045647 10.1016/j.bmc.2009.12.013 Plasma 1
20045647 10.1016/j.bmc.2009.12.013 ADMET 1
20045647 10.1016/j.bmc.2009.12.013 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine