Compound Detail
CHEMBL553245
DISCORHABDIN L Enter ChEMBL ID:
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O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C(=O)C=C4S[C@@H](C[C@@]43[C@H]1O)N2
Basic Information
| ChEMBL ID | CHEMBL553245 |
| Name | DISCORHABDIN L |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKKHNEKJIKRSMN-PLZSGHJKSA-N |
| Parent Compound | CHEMBL1194747 |
| Active Moiety | CHEMBL1194747 |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
0.09
ALogP
5
HBA
3
HBD
85.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.96
Ki 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| P388 CHEMBL389 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.82 | 4.82 | 15000.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.59 | 4.59 | 25700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| P388 | IC50 | = | 1100.0 | nM | 5.96 | Cytotoxicity against mouse P388 cells | 16378380 |
| Acetylcholinesterase | Ki | = | 15000.0 | nM | 4.82 | Reversible competitive inhibition of electric eel AChE using acetylthiocholine i... | 28505534 |
| Acetylcholinesterase | IC50 | = | 25700.0 | nM | 4.59 | Inhibition of electric eel AChE 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 |
| 15043433 | 10.1021/np0303761 | NON-PROTEIN TARGET | 2 |
| 15043433 | 10.1021/np0303761 | LoVo | 2 |
| 16378380 | 10.1021/np050333f | P388 | 1 |
| 15043433 | 10.1021/np0303761 | HT-29 | 1 |
| 15043433 | 10.1021/np0303761 | DU-145 | 1 |
| 15043433 | 10.1021/np0303761 | LNCaP | 1 |
| 15043433 | 10.1021/np0303761 | SK-OV-3 | 1 |
| 15043433 | 10.1021/np0303761 | SK-BR-3 | 1 |
| 15043433 | 10.1021/np0303761 | SK-MEL-28 | 1 |
| 15043433 | 10.1021/np0303761 | ADMET | 1 |
| 15043433 | 10.1021/np0303761 | A549 | 1 |
| 15043433 | 10.1021/np0303761 | K562 | 1 |
| 15043433 | 10.1021/np0303761 | PANC-1 | 1 |
| 38291771 | 10.1021/acs.jnatprod.3c01113 | Panel NCI-60 (60 carcinoma cell lines) | 1 |
Data from ChEMBL 36 via Core Engine