Compound Detail
CHEMBL118305
5-NITROISATIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL118305 |
| Name | 5-NITROISATIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UNMYHYODJHKLOC-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
192.1
MW (Da)
0.73
ALogP
4
HBA
1
HBD
89.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.0
Ki 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Caspase-3 CHEMBL2334 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Protein kinase Pfmrk CHEMBL4090 | IC50 | 5.23 | 5.23 | 5900.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.19 | 5.19 | 6430.0 | 1 |
| Calpain-9 CHEMBL4523126 | IC50 | 4.37 | 4.37 | 42290.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 4.37 | 4.37 | 42600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate | 21324681 |
| Protein kinase Pfmrk | IC50 | = | 5900.0 | nM | 5.23 | Inhibition of Plasmodium falciparum cyclin-dependent kinase | 15481979 |
| Unchecked | Ki | = | 6430.0 | nM | 5.19 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Falcipain 2 | IC50 | = | 42600.0 | nM | 4.37 | Inhibitory activity against Falcipain-2 | 14505663 |
| Calpain-9 | IC50 | = | 42290.0 | nM | 4.37 | Inhibition of human recombinant mini-CAPN9 pre-incubated for 10 mins before calp... | - |
Literature References
Data from ChEMBL 36 via Core Engine