Compound Detail
CHEMBL5403024
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CC(C)OC(=O)[C@H](Cc1ccccc1)NP(=O)(COCCn1cc(-c2cccc(-c3noc(=O)[nH]3)c2)c2c(N)ncnc21)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL5403024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHRJSELQNIMKFQ-HEVIKAOCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
810.9
MW (Da)
5.50
ALogP
13
HBA
4
HBD
218.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
19
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenylate cyclase type 2 CHEMBL3760 | IC50 | 5.35 | 5.35 | 4450.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenylate cyclase type 2 | IC50 | = | 4450.0 | nM | 5.35 | Inhibition of human adenylate cyclase 2 expressed in ACdelta 3/6 knockout HEK293... | 37931521 |
| HL-60 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity against human HL-60 cells by CellTiter-Glo 2.0 assay | 37931521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37931521 | 10.1016/j.bmc.2023.117508 | Adenylate cyclase type 2 | 2 |
| 37931521 | 10.1016/j.bmc.2023.117508 | Unchecked | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | J774.A1 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | Adenylate cyclase type 1 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | Adenylate cyclase type 5 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | HEK293 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | D(1A) dopamine receptor | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | NHDF | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | HL-60 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | HeLa S3 | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | CCRF-CEM | 1 |
| 37931521 | 10.1016/j.bmc.2023.117508 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine