Compound Detail
CHEMBL4169136
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N#Cc1cc(COC(=O)N2C[C@@H]3[C@@H](CNC(=O)NCCCc4cnn[nH]4)[C@@H]3C2)cc(C(=O)OC(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL4169136 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBTXSPJBHAICL-LDLYASANSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
535.5
MW (Da)
2.10
ALogP
8
HBA
3
HBD
162.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3826870 | IC50 | 8.26 | 7.725 | 5.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 5.5 | nM | 8.26 | Inhibition of recombinant rat ATX using LPC 18:1 as substrate after 2 hrs by rap... | 29259743 |
| Autotaxin | IC50 | = | 65.0 | nM | 7.19 | Inhibition of ATX in rat whole blood using LPA 17:0 as substrate after 1 hr by L... | 29259743 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29259743 | 10.1021/acsmedchemlett.7b00312 | ADMET | 4 |
| 29259743 | 10.1021/acsmedchemlett.7b00312 | No relevant target | 3 |
| 29259743 | 10.1021/acsmedchemlett.7b00312 | Autotaxin | 2 |
| 29259743 | 10.1021/acsmedchemlett.7b00312 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine