Compound Detail
CHEMBL5403027
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CN1CCN(c2ccnc(C(=O)N3CCC[C@H](C(=O)Nc4cccc(-c5ccc(C(N)=O)cc5)c4)C3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL5403027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDJWESNUVQMZGH-DEOSSOPVSA-N |
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
526.6
MW (Da)
3.09
ALogP
6
HBA
2
HBD
111.9
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.33
Kd 2 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TP53-binding protein 1 CHEMBL2424509 | IC50 | 6.33 | 5.7 | 470.0 | 2 |
| TP53-binding protein 1 CHEMBL2424509 | Kd | 6.1 | 6.085 | 790.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TP53-binding protein 1 | IC50 | = | 470.0 | nM | 6.33 | Displacement of Biotin-p53K381acK382me2 from N-terminal his6-tagged 53BP1 (1484 ... | 37782247 |
| TP53-binding protein 1 | Kd | = | 790.0 | nM | 6.1 | Binding affinity to N-terminal his6-tagged 53BP1 (1484 to 1603 residues) (unknow... | 37782247 |
| TP53-binding protein 1 | Kd | = | 850.0 | nM | 6.07 | Binding affinity to N-terminal his6-tagged 53BP1 tandem tudor domain (1484 to 16... | 37782247 |
| TP53-binding protein 1 | IC50 | = | 8500.0 | nM | 5.07 | Antagonist activity at nanoluc-tagged 53BP1 tandem tudor domain (unknown origin)... | 37782247 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37782247 | 10.1021/acs.jmedchem.3c01192 | TP53-binding protein 1 | 8 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | Unchecked | 2 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | No relevant target | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | Histone-lysine N-methyltransferase SETDB1 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | E3 ubiquitin-protein ligase UHRF1 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | PHD finger protein 19 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | Chromobox protein homolog 2 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | Chromodomain Y-like protein 2 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | M-phase phosphoprotein 8 | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | HEK-293T | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | U2OS | 1 |
| 37782247 | 10.1021/acs.jmedchem.3c01192 | TERT-RPE1 | 1 |
Data from ChEMBL 36 via Core Engine