Compound Detail
CHEMBL5747977
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Cc1n[nH]c2c1C(c1cc(C#CCCC(N)=O)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
Basic Information
| ChEMBL ID | CHEMBL5747977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SBXSFCJRQHFJCU-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
457.5
MW (Da)
3.38
ALogP
5
HBA
3
HBD
130.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, cytosolic CHEMBL1772927 | IC50 | 9.4 | 9.125 | 0.4 | 2 |
| Unchecked CHEMBL612545 | IC50 | 9.4 | 9.0333 | 0.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine hydroxymethyltransferase, cytosolic | IC50 | = | 0.4 | nM | 9.4 | Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... | - |
| Unchecked | IC50 | = | 0.4 | nM | 9.4 | Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Human SHMT: For the SHMT1 and SHMT2 in vitro enzymatic assays, the... | - |
| Unchecked | IC50 | = | 1.4 | nM | 8.85 | Inhibition of Human SHMT: Inhibition of human SHMT by compounds in this disclosu... | - |
| Serine hydroxymethyltransferase, cytosolic | IC50 | = | 1.4 | nM | 8.85 | Enzymatic Assay: For the SHMT1 and SHMT2 in vitro enzymatic assays, the rate of ... | - |
Data from ChEMBL 36 via Core Engine