Compound Detail
CHEMBL325480
5-IODOISATIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL325480 |
| Name | 5-IODOISATIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEUGDMOJQQLVAZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
273.0
MW (Da)
1.43
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.27
Ki 3 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.94 | 5.29 | 1160.0 | 2 |
| Liver carboxylesterase 1 CHEMBL2265 | Ki | 4.57 | 4.57 | 26900.0 | 1 |
| U-937 CHEMBL612794 | IC50 | 4.27 | 4.27 | 53400.0 | 2 |
| Protein-glutamine gamma-glutamyltransferase CHEMBL2730 | IC50 | 4.19 | 4.19 | 65000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 1160.0 | nM | 5.94 | Inhibition of rabbit liver carboxylesterase expressed in sf21 cells | 17378546 |
| Unchecked | Ki | = | 22800.0 | nM | 4.64 | Inhibition of human intestinal carboxylesterase expressed in sf21 cells | 17378546 |
| Liver carboxylesterase 1 | Ki | = | 26900.0 | nM | 4.57 | Inhibition of human liver CE1 expressed in sf21 cells | 17378546 |
| U-937 | IC50 | = | 53400.0 | nM | 4.27 | Cytotoxicity against human U937 cells | 17088067 |
| U-937 | IC50 | = | 53703.18 | nM | 4.27 | Anticancer activity against human U937 cells by MTS assay | 20056518 |
| Protein-glutamine gamma-glutamyltransferase | IC50 | = | 65000.0 | nM | 4.19 | Inhibition of human transglutaminase 2 using Cbz-Gln-Gly as a substrate by GDH-c... | 21215619 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17378546 | 10.1021/jm061471k | Unchecked | 2 |
| 21838297 | 10.1021/jf2021607 | Brassica rapa subsp. oleifera | 2 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Cruzipain | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Falcipain 2 | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Rhodesain | 1 |
| 16759084 | 10.1021/jm0602357 | Replicase polyprotein 1a | 1 |
| 17378546 | 10.1021/jm061471k | Acetylcholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Cholinesterase | 1 |
| 17378546 | 10.1021/jm061471k | Liver carboxylesterase 1 | 1 |
| 17088067 | 10.1016/j.bmc.2006.10.035 | U-937 | 1 |
| 20056518 | 10.1016/j.ejmech.2009.12.010 | U-937 | 1 |
| 21215619 | 10.1016/j.bmcl.2010.12.037 | Protein-glutamine gamma-glutamyltransferase | 1 |
| 21838297 | 10.1021/jf2021607 | Acetolactate synthase, chloroplastic | 1 |
| 24316352 | 10.1016/j.bmc.2013.11.028 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine