Compound Detail
CHEMBL4203498
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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](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4203498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RAVVEEJGALCVIN-AGVBWZICSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
1559.9
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 5.94 | 5.94 | 1148.2 | 1 |
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 5.39 | 5.39 | 4073.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 | IC50 | = | 1148.15 | nM | 5.94 | Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (... | 38262305 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 4073.8 | nM | 5.39 | Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... | 38262305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30095906 | 10.1021/acs.jmedchem.8b01079 | ADMET | 6 |
| 35452935 | 10.1016/j.ejmech.2022.114320 | HepG2 | 4 |
| 35452935 | 10.1016/j.ejmech.2022.114320 | A549 | 3 |
| 35452935 | 10.1016/j.ejmech.2022.114320 | L02 | 2 |
| 35452935 | 10.1016/j.ejmech.2022.114320 | BEAS-2B | 2 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET1 | 2 |
| 30095906 | 10.1021/acs.jmedchem.8b01079 | Salmonella typhimurium | 1 |
| 29329001 | 10.1016/j.ejmech.2017.12.066 | Salmonella typhimurium | 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