Compound Detail
CHEMBL4098810
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CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
Basic Information
| ChEMBL ID | CHEMBL4098810 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFLNXTSMXZGUQO-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
549.7
MW (Da)
3.25
ALogP
9
HBA
1
HBD
80.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Autotaxin CHEMBL3691 | IC50 | 7.3 | 6.684 | 50.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Autotaxin | IC50 | = | 50.0 | nM | 7.3 | Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemic... | - |
| Autotaxin | IC50 | = | 274.0 | nM | 6.56 | Inhibition of human ATX using LPC (16:0) as substrate after 30 mins by horseradi... | 28414242 |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | Human ENPP2 (hENPP2) Assay: Compound IC50 values are determined in a hENPP2 (Uni... | - |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | In Vitro Assays: Compound IC50 values are determined in a hENPP2 (UniProtKB/Swis... | - |
| Autotaxin | IC50 | = | 300.0 | nM | 6.52 | In Vitro Assay: TABLE V: 5 μL of a dilution series of compound, starting from 20... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Autotaxin | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Cytochrome P450 3A4 | 1 |
| 28414242 | 10.1021/acs.jmedchem.7b00032 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine