Compound Detail
CHEMBL417979
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Basic Information
| ChEMBL ID | CHEMBL417979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLUBLISJVJFHQS-VIFPVBQESA-N |
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
222.2
MW (Da)
-0.24
ALogP
3
HBA
3
HBD
92.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.7
IC50 3 meas. best 6.7
EC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Solute carrier family 15 member 1 CHEMBL4605 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Solute carrier family 15 member 1 CHEMBL4605 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Solute carrier family 15 member 2 CHEMBL3325 | Ki | 5.16 | 5.16 | 7000.0 | 1 |
| Solute carrier family 15 member 2 CHEMBL1743125 | Ki | 4.85 | 4.85 | 14000.0 | 2 |
| Unchecked CHEMBL612545 | Ki | 4.84 | 4.84 | 14600.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Solute carrier family 15 member 1 | IC50 | = | 200.0 | nM | 6.7 | Concentration required to inhibit the maximum [14C]Gly-Sar uptake by human Intes... | 14761208 |
| Solute carrier family 15 member 1 | Ki | = | 200.0 | nM | 6.7 | Affinity fo the compound against human Intestinal peptide transporter PepT1 in C... | 14761208 |
| Solute carrier family 15 member 2 | Ki | = | 7000.0 | nM | 5.16 | TP_TRANSPORTER: inhibition of Gly-Sar uptake in PEPT2-expressing LLC-PK1 cells | 11007306 |
| Solute carrier family 15 member 2 | Ki | = | 14000.0 | nM | 4.85 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
| Solute carrier family 15 member 2 | Ki | = | 14125.38 | nM | 4.85 | Binding affinity to human PepT2 in SKTP cells | 21741846 |
| Unchecked | Ki | = | 14600.0 | nM | 4.84 | Affinity against Renal peptide transporter PepT2 in SKPT cells was measured by t... | 14761208 |
| NON-PROTEIN TARGET | IC50 | = | 17200.0 | nM | 4.76 | Concentration required to inhibit the maximum [14C]Gly-Sar uptake by Renal pepti... | 14761208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759105 | 10.1021/jm0511029 | Solute carrier family 15 member 1 | 4 |
| 14761208 | 10.1021/jm031022+ | Solute carrier family 15 member 1 | 2 |
| 21741846 | 10.1016/j.bmc.2011.06.027 | Solute carrier family 15 member 2 | 2 |
| 23084901 | 10.1016/j.bmcl.2012.10.004 | Peptidyl-glycine alpha-amidating monooxygenase | 2 |
| 3656360 | 10.1021/jm00393a031 | Unchecked | 1 |
| 3656360 | 10.1021/jm00393a031 | No relevant target | 1 |
| 7629809 | 10.1021/jm00014a022 | Unchecked | 1 |
| 14761208 | 10.1021/jm031022+ | NON-PROTEIN TARGET | 1 |
| 14761208 | 10.1021/jm031022+ | Unchecked | 1 |
| 19060912 | 10.1038/nchembio.132 | General amino-acid permease GAP1 | 1 |
| 11007306 | 10.1007/s004240000339 | Solute carrier family 15 member 1 | 1 |
| 11007306 | 10.1007/s004240000339 | Solute carrier family 15 member 2 | 1 |
Data from ChEMBL 36 via Core Engine