Compound Detail
CHEMBL3976579
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CC[C@H](Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(CO)C[C@H]12)C1CC1
Basic Information
| ChEMBL ID | CHEMBL3976579 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UOHJOIXAJSMMCH-OUTBHYKGSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
393.9
MW (Da)
1.36
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.14
EC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.14 | 7.14 | 73.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.93 | 6.93 | 117.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.6 | 6.6 | 251.0 | 1 |
| Transmembrane domain-containing protein TMIGD3 CHEMBL3712907 | Ki | 5.74 | 5.74 | 1810.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.53 | 5.53 | 2950.0 | 1 |
| Enterovirus A71 CHEMBL612436 | EC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 73.0 | nM | 7.14 | Displacement of [3H]lysergic from human 5-HT2BR expressed in HEK cell membranes ... | 27933810 |
| Adenosine receptor A1 | Ki | = | 117.0 | nM | 6.93 | Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expr... | 27933810 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 251.0 | nM | 6.6 | Displacement of [3H]mesulergine from human 5-HT2CR expressed in Flp-In HEK cell ... | 27933810 |
| Transmembrane domain-containing protein TMIGD3 | Ki | = | 1810.0 | nM | 5.74 | Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide f... | 27933810 |
| Adenosine receptor A2a | Ki | = | 2950.0 | nM | 5.53 | Displacement of [3 H]2-[p-(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxami... | 27933810 |
| Enterovirus A71 | EC50 | = | 5300.0 | nM | 5.28 | Antiviral activity against Enterovirus 71 Tainin/4643/98 infected in Vero 76 cel... | 33031923 |
Literature References
Data from ChEMBL 36 via Core Engine