Compound Detail
CHEMBL5564980
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL5564980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWBJMURCMNTDLJ-ZNZOAAGHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
2138.5
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 CHEMBL4523344 | IC50 | 5.44 | 5.44 | 3630.8 | 1 |
| Methylcytosine dioxygenase TET3 CHEMBL4879414 | IC50 | 4.5 | 4.5 | 31622.8 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL5465312 | IC50 | 4.41 | 4.41 | 38904.5 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 4.35 | 4.35 | 44668.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET2 | IC50 | = | 3630.78 | nM | 5.44 | Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCId... | 38262305 |
| Methylcytosine dioxygenase TET3 | IC50 | = | 31622.78 | nM | 4.5 | Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) e... | 38262305 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 38904.51 | nM | 4.41 | Inhibition of recombinant mouse TET1 catalytic domain (E1367 to V2039 residues) ... | 38262305 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 44668.36 | nM | 4.35 | Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (... | 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