Compound Detail
CHEMBL4594070
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C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1
Basic Information
| ChEMBL ID | CHEMBL4594070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMGGKAGUODAECN-DFBJGRDBSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
459.6
MW (Da)
4.09
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phospholipase D2 CHEMBL2734 | IC50 | 7.58 | 7.58 | 26.0 | 1 |
| Phospholipase D1 CHEMBL2536 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.00061 | - | Rattus norvegicus |
| Fu | 0.00045 | - | Homo sapiens |
| Fu | 3e-05 | - | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phospholipase D2 | IC50 | = | 26.0 | nM | 7.58 | Inhibition of GFP-fused PLD2 (unknown origin) expressed in HEK293 cells by cellu... | 30528979 |
| Phospholipase D1 | IC50 | = | 820.0 | nM | 6.09 | Inhibition of PLD1 in human Calu1 cells | 30528979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30528979 | 10.1016/j.bmcl.2018.10.033 | ADMET | 3 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D2 | 1 |
| 30528979 | 10.1016/j.bmcl.2018.10.033 | Phospholipase D1 | 1 |
Data from ChEMBL 36 via Core Engine