Compound Detail
CHEMBL3933942
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CCCCC(NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1cnc[nH]1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL3933942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWVVSLRLSGJBCM-KXAKBKSTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
677.9
MW (Da)
-0.96
ALogP
8
HBA
10
HBD
279.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 15000.0 | nM | 4.82 | Binding affinity to human His6-tagged SETD8 (192 to 352 residues) C302S mutant i... | 27994746 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994746 | 10.1021/acsmedchemlett.6b00303 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine