Compound Detail
CHEMBL462946
DISCORHABDIN B Enter ChEMBL ID:
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O=C(O)C(F)(F)F.O=C1C=C2S[C@H]3C[C@]2(C=C1Br)C1=C(N3)C(=O)c2[nH]cc3c2C1=NCC3
Basic Information
| ChEMBL ID | CHEMBL462946 |
| Name | DISCORHABDIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTQCLDPXCLWKEF-IMAPBUGXSA-N |
| Parent Compound | CHEMBL459120 |
| Active Moiety | CHEMBL459120 |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
414.3
MW (Da)
2.61
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 4 meas. best 7.06
Ki 3 meas. best 5.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| Acetylcholinesterase CHEMBL220 | Ki | 4.64 | 4.64 | 22800.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.31 | 4.31 | 49400.0 | 1 |
| Cholinesterase CHEMBL5763 | Ki | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 87.0 | nM | 7.06 | Cytotoxicity against mouse P388 cells | 16378380 |
| Acetylcholinesterase | Ki | = | 1900.0 | nM | 5.72 | Reversible competitive inhibition of electric eel AChE using acetylthiocholine i... | 28505534 |
| Acetylcholinesterase | IC50 | = | 5700.0 | nM | 5.24 | Inhibition of electric eel AChE using acetylthiocholine iodide as substrate meas... | 28505534 |
| Acetylcholinesterase | Ki | = | 22800.0 | nM | 4.64 | Reversible competitive inhibition of human AChE using acetylthiocholine iodide a... | 28505534 |
| Acetylcholinesterase | IC50 | = | 49400.0 | nM | 4.31 | Inhibition of human AChE using acetylthiocholine iodide as substrate measured ov... | 28505534 |
| Cholinesterase | Ki | = | 76000.0 | nM | 4.12 | Inhibition of equine serum BChE using acetylthiocholine iodide as substrate meas... | 28505534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28505534 | 10.1016/j.ejmech.2017.05.019 | Acetylcholinesterase | 6 |
| 28505534 | 10.1016/j.ejmech.2017.05.019 | Cholinesterase | 3 |
| 16378380 | 10.1021/np050333f | P388 | 1 |
Data from ChEMBL 36 via Core Engine