Compound Detail
CHEMBL309061
ERMANIN Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL309061 |
| Name | ERMANIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJCJVIFSIXKSAH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
314.3
MW (Da)
2.89
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.66 | 4.66 | 21800.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.51 | 4.51 | 31000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.34 | 4.34 | 45500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cytochrome P450 3A4 | IC50 | = | 21800.0 | nM | 4.66 | Inhibition of human CYP3A4 by radiometric assay | 15270556 |
| HeLa | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human HeLa cells after 72 hrs by XTT assay | 20619940 |
| A549 | IC50 | = | 31000.0 | nM | 4.51 | Cytotoxicity against human A549 cells after 72 hrs by XTT assay | 20619940 |
| HT-29 | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human HT-29 cells after 72 hrs by XTT assay | 20619940 |
| Cytochrome P450 2D6 | IC50 | = | 45500.0 | nM | 4.34 | Inhibition of human CYP2D6 by radiometric assay | 15270556 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828817 | 10.1021/jm040770b | HT-29 | 3 |
| 9051913 | 10.1021/np960163u | Mus musculus | 3 |
| 1847431 | 10.1021/jm00106a039 | Enterovirus C | 3 |
| 15270556 | 10.1021/np030556a | Cytochrome P450 2D6 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HT-29 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | A549 | 1 |
| 20619940 | 10.1016/j.ejmech.2010.06.025 | HeLa | 1 |
| 2607357 | 10.1021/np50065a011 | Unchecked | 1 |
| 469554 | 10.1021/np50001a002 | CA-755 | 1 |
| 469554 | 10.1021/np50001a002 | L1210 | 1 |
| 469554 | 10.1021/np50001a002 | CCRF S-180 | 1 |
| 9677271 | 10.1021/np980028c | NON-PROTEIN TARGET | 1 |
| 9677271 | 10.1021/np980028c | HT-1080 | 1 |
| 15270556 | 10.1021/np030556a | Cytochrome P450 3A4 | 1 |
| 11520237 | 10.1021/np010128+ | Radical scavenging activity | 1 |
| 11000036 | 10.1021/np000143z | HT-1080 | 1 |
| 11000036 | 10.1021/np000143z | NON-PROTEIN TARGET | 1 |
| - | 10.1021/np50067a028 | Artemia | 1 |
| 9632366 | 10.1021/jm970842h | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 1847431 | 10.1021/jm00106a039 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine