Compound Detail
CHEMBL488771
DISCORHABDINE A Enter ChEMBL ID:
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O=C1C[C@H]2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3
Basic Information
| ChEMBL ID | CHEMBL488771 |
| Name | DISCORHABDINE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMRWMDAHKYBDMQ-DDBGAENHSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
416.3
MW (Da)
2.48
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 7.28 | 7.28 | 53.0 | 2 |
| Mycobacterium intracellulare CHEMBL612640 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Staphylococcus aureus CHEMBL352 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Vero CHEMBL391 | IC50 | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 7.0 | nM | 8.15 | Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay | 15332840 |
| Unchecked | IC50 | = | 17.0 | nM | 7.77 | Anticancer activity against human WHCO1 cells assessed as cell growth incubated ... | 36853972 |
| Plasmodium falciparum | IC50 | = | 53.0 | nM | 7.28 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 ass... | 20337497 |
| Plasmodium falciparum | IC50 | = | 53.0 | nM | 7.28 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass... | 20337497 |
| Mycobacterium intracellulare | IC50 | = | 360.0 | nM | 6.44 | Antibacterial activity against Mycobacterium intracellular by after 4 days alama... | 20337497 |
| Staphylococcus aureus | IC50 | = | 4800.0 | nM | 5.32 | Antibacterial activity against methicillin-resistant Staphylococcus aureus by mo... | 20337497 |
| Vero | IC50 | = | 6800.0 | nM | 5.17 | Cytotoxicity against african green monkey Vero cells by neutral red assay | 20337497 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20337497 | 10.1021/np900281r | Mus musculus | 4 |
| 19916528 | 10.1021/np900287e | Endothelin-1 receptor | 2 |
| 19916528 | 10.1021/np900287e | Neuropeptide Y receptor type 1 | 2 |
| 20337497 | 10.1021/np900281r | Mycobacterium tuberculosis | 2 |
| 20337497 | 10.1021/np900281r | Mycobacterium intracellulare | 2 |
| 20337497 | 10.1021/np900281r | Staphylococcus aureus | 2 |
| 20337497 | 10.1021/np900281r | Unchecked | 2 |
| 20337497 | 10.1021/np900281r | Plasmodium falciparum | 2 |
| 20337497 | 10.1021/np900281r | Hepatitis C virus | 1 |
| 36853972 | 10.1021/acs.jnatprod.2c00987 | Unchecked | 1 |
| 20337497 | 10.1021/np900281r | Vero | 1 |
| 20337497 | 10.1021/np900281r | ADMET | 1 |
| 8350092 | 10.1021/np50096a015 | HT-29 | 1 |
| 19226152 | 10.1021/np8007667 | HT-29 | 1 |
| 19226152 | 10.1021/np8007667 | MDA-MB-231 | 1 |
| 19226152 | 10.1021/np8007667 | A549 | 1 |
| 15332840 | 10.1021/np034084b | HCT-116 | 1 |
| 8350092 | 10.1021/np50096a015 | Unchecked | 1 |
| 8350092 | 10.1021/np50096a015 | NON-PROTEIN TARGET | 1 |
| 8350092 | 10.1021/np50096a015 | P388 | 1 |
Data from ChEMBL 36 via Core Engine