Compound Detail
CHEMBL446448
ANTCIN B Enter ChEMBL ID:
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C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL446448 |
| Name | ANTCIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DVORYMAGXQGBQK-HPRYJKPLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
5.58
ALogP
4
HBA
1
HBD
88.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 5.01 | 5.01 | 9820.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.24 | 4.24 | 57400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 9820.0 | nM | 5.01 | Inhibition of fMLP-induced superoxide production in human neutrophils | 17559265 |
| MDA-MB-231 | IC50 | = | 44000.0 | nM | 4.36 | Cytotoxicity against human MDA-MB-231 cells after 48 hrs by SRB assay | 24387703 |
| A549 | IC50 | = | 57400.0 | nM | 4.24 | Cytotoxicity against human A549 cells after 48 hrs by SRB assay | 24387703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17559265 | 10.1021/np070045e | Neutrophil | 1 |
| 24387703 | 10.1021/np400741s | A549 | 1 |
| 24387703 | 10.1021/np400741s | MDA-MB-231 | 1 |
| 24387703 | 10.1021/np400741s | Hs68 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | HL-60 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | U-251 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | SW480 | 1 |
| 33915258 | 10.1016/j.bmcl.2021.128066 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine