Compound Detail
CHEMBL5219667
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O=C(Nc1ccc2[nH]ncc2n1)[C@H]1C[C@@H](F)CN1C(=O)C1(c2ccc(Cl)cc2)CCC1
Basic Information
| ChEMBL ID | CHEMBL5219667 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSDVXRQBLRRNJD-CRAIPNDOSA-N |
2
Targets
2
Activities
2
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
441.9
MW (Da)
3.61
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.2
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone acetyltransferase p300 CHEMBL3784 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| CREB-binding protein/Histone acetyltransferase p300 CHEMBL3883300 | EC50 | 8.2 | 8.2 | 6.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 50.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 134.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 174.25 | nM | Rattus norvegicus |
| MRT | 0.36 | hr | Rattus norvegicus |
| T1/2 | 0.35 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone acetyltransferase p300 | IC50 | = | 0.1995 | nM | 9.7 | Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(... | 36302181 |
| CREB-binding protein/Histone acetyltransferase p300 | EC50 | = | 6.31 | nM | 8.2 | Inhibition of CBP/p300 in human COLO 320HSR cells assessed as reduction of C-myc... | 36302181 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36302181 | 10.1021/acs.jmedchem.2c00670 | ADMET | 6 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | Histone acetyltransferase p300 | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | CREB-binding protein/Histone acetyltransferase p300 | 1 |
| 36302181 | 10.1021/acs.jmedchem.2c00670 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine