Compound Detail
CHEMBL5563232
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)O)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5563232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITIWHZVWQLRWSO-ROAQSGRJSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2251.6
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 5.87 | 5.87 | 1349.0 | 1 |
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 5.5 | 5.305 | 3162.3 | 2 |
| Methylcytosine dioxygenase TET3 CHEMBL4879414 | IC50 | 5.22 | 5.22 | 6025.6 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL5465312 | IC50 | 5.06 | 5.06 | 8709.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET1 | IC50 | = | 1348.96 | nM | 5.87 | Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (... | 38262305 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... | 38262305 |
| Methylcytosine dioxygenase TET3 | IC50 | = | 6025.6 | nM | 5.22 | Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) e... | 38262305 |
| Methylcytosine dioxygenase TET2 | IC50 | = | 7762.47 | nM | 5.11 | Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... | 38262305 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 8709.64 | nM | 5.06 | Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) ... | 38262305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET2 | 3 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET1 | 2 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET3 | 1 |
Data from ChEMBL 36 via Core Engine