Compound Detail
CHEMBL378079
METHYLDITHIOACETYL MAYTANSINOID Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CSSC)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
Basic Information
| ChEMBL ID | CHEMBL378079 |
| Name | METHYLDITHIOACETYL MAYTANSINOID |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DNVOYJNQXFVIDS-DHIINMGASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
770.4
MW (Da)
4.53
ALogP
12
HBA
2
HBD
156.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 0.19 | nM | 9.72 | Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a... | 16821799 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821799 | 10.1021/jm060319f | SK-BR-3 | 1 |
| 16821799 | 10.1021/jm060319f | KB | 1 |
Data from ChEMBL 36 via Core Engine