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Compound Detail

CHEMBL88553

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Cc1ccc(O)c(/N=N/c2ccccc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88553
Phase Preclinical
Structure Type MOL
InChI Key LOCPVWIREQIGNQ-CCEZHUSRSA-N
6
Targets
16
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
3.51
ALogP
4
HBA
1
HBD
57.8
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11N3O
MW 213.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.58

Activity Summary

IC50 15 meas. best 6.66
Ki 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.66 6.66 220.7 1
Metabotropic glutamate receptor 5
CHEMBL3227
 IC50 6.43 6.43 370.0 1
Metabotropic glutamate receptor 5
CHEMBL3227
 Ki 6.43 6.43 370.0 1
Metabotropic glutamate receptor 5
CHEMBL2564
 IC50 5.93 5.93 1170.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 IC50 5.9 5.704 1260.0 5
Unchecked
CHEMBL612545
 IC50 5.75 5.095 1800.0 2
Plasmodium falciparum
CHEMBL364
 IC50 5.0 4.92 10000.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 220.7 nM 6.66 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Metabotropic glutamate receptor 5 IC50 = 370.0 nM 6.43 Compound was tested for it's antagonist activity against Ser152 and Thr175 (Meta... 10639281
Metabotropic glutamate receptor 5 Ki = 370.0 nM 6.43 Agonist potency against cloned metabotropic glutamate receptor 5 10893301
Metabotropic glutamate receptor 5 IC50 = 1170.0 nM 5.93 Inhibition of [3H]MPEP binding to mGluR5 in rat brain membrane 16678408
Luciferin 4-monooxygenase IC50 = 1260.0 nM 5.9 Inhibition of Photinus pyralis luciferase by Easy lite assay 18363348
Luciferin 4-monooxygenase IC50 = 1600.0 nM 5.8 Inhibition of Photinus pyralis luciferase by Steady-Glo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 1700.0 nM 5.77 Inhibition of Photinus pyralis luciferase by PK-Light assay 18363348
Unchecked IC50 = 1800.0 nM 5.75 Inhibition of luciferase Photuris pennsylvanica by Promega Kinase-Glo assay 18363348
Luciferin 4-monooxygenase IC50 = 2000.0 nM 5.7 Inhibition of Photinus pyralis luciferase by BrightGlo reporter gene assay 18363348
Luciferin 4-monooxygenase IC50 = 4500.0 nM 5.35 Inhibition of Photinus pyralis luciferase 18363348
Plasmodium falciparum IC50 = 10000.0 nM 5.0 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 12589.25 nM 4.9 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Unchecked IC50 = 36000.0 nM 4.44 Inhibition of Renilla reniformis luciferase 18363348

Literature References

PubMed DOI Target Context # Activities
18363348 10.1021/jm701302v Luciferin 4-monooxygenase 6
19734910 10.1038/nchembio.215 Plasmodium falciparum 5
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18363348 10.1021/jm701302v Unchecked 2
16678408 10.1016/j.bmcl.2006.04.032 Metabotropic glutamate receptor 5 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
17417631 10.1038/nchembio873 Unchecked 1
19215089 10.1021/jm8014525 Luciferin 4-monooxygenase 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 1 1
10639281 10.1021/jm990353c Metabotropic glutamate receptor 5 1
10639281 10.1021/jm990353c Metabotropic glutamate receptor 1 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 8 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 7 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 6 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 5 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 4 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 3 1
10893301 10.1021/jm000007r Metabotropic glutamate receptor 2 1

Data from ChEMBL 36 via Core Engine