Compound Detail
CHEMBL3785455
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N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3785455 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | JWDOHVSTMORFKO-ALERXTORSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
1267.5
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 6.6 | 6.6 | 251.2 | 1 |
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 6.45 | 6.45 | 354.8 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 | IC50 | = | 251.19 | nM | 6.6 | Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (... | 38262305 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 354.81 | nM | 6.45 | Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... | 38262305 |
| MCF7 | IC50 | = | 100000.0 | nM | 4.0 | Cytostatic activity against human MCF7 cells preincubated for 3 hrs followed by ... | 27031212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27031212 | 10.1016/j.ejmech.2016.03.034 | MCF7 | 4 |
| 27209170 | 10.1016/j.bmc.2016.05.008 | ADMET | 3 |
| 27031212 | 10.1016/j.ejmech.2016.03.034 | MDA-MB-231 | 2 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET1 | 2 |
| 27209170 | 10.1016/j.bmc.2016.05.008 | Escherichia coli | 1 |
| 27209170 | 10.1016/j.bmc.2016.05.008 | Bacillus spizizenii | 1 |
| 27209170 | 10.1016/j.bmc.2016.05.008 | Staphylococcus aureus | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET2 | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET3 | 1 |
Data from ChEMBL 36 via Core Engine