Compound Detail
CHEMBL5542589
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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(N)=O)[C@@H](C)O
Basic Information
| ChEMBL ID | CHEMBL5542589 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NTTGFTUKOBCOFP-UEOLRSCXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1939.2
MW (Da)
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET3 CHEMBL4879414 | IC50 | 4.51 | 4.51 | 30903.0 | 1 |
| Methylcytosine dioxygenase TET1 CHEMBL4523402 | IC50 | 4.15 | 4.15 | 70794.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Methylcytosine dioxygenase TET3 | IC50 | = | 30902.95 | nM | 4.51 | Inhibition of recombinant human TET3 catalytic domain (E824 to I1795 residues) e... | 38262305 |
| Methylcytosine dioxygenase TET1 | IC50 | = | 70794.58 | nM | 4.15 | 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 TET1 | 2 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET2 | 2 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Methylcytosine dioxygenase TET3 | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Lysine-specific demethylase 5B | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Lysine-specific demethylase 6B | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Egl nine homolog 1 | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Hypoxia-inducible factor 1-alpha | 1 |
| 38262305 | 10.1016/j.bmc.2024.117597 | Aspartyl/asparaginyl beta-hydroxylase | 1 |
Data from ChEMBL 36 via Core Engine