Compound Detail
CHEMBL2021342
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Nc1nc(O)c2c(n1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
Basic Information
| ChEMBL ID | CHEMBL2021342 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSTNYGQPCMXVAQ-KIYNQFGBSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
445.4
MW (Da)
0.13
ALogP
10
HBA
8
HBD
211.8
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 5 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sclerostin CHEMBL3580487 | Kd | 7.42 | 7.395 | 37.7 | 2 |
| Dihydrofolate reductase CHEMBL1809 | Kd | 7.22 | 6.7533 | 60.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sclerostin | Kd | = | 37.66 | nM | 7.42 | Binding affinity to SOST (unknown origin) by SPR analysis | 38677061 |
| Sclerostin | Kd | = | 42.43 | nM | 7.37 | Binding affinity to SOST loop3 (unknown origin) by SPR analysis | 38677061 |
| Dihydrofolate reductase | Kd | = | 60.0 | nM | 7.22 | Thermodynamic Dissociation Constant for compound-Phe31-dihydrofolate reductase (... | 3275776 |
| Dihydrofolate reductase | Kd | = | 300.0 | nM | 6.52 | Thermodynamic Dissociation Constant for compound-Tyr31-dihydrofolate reductase (... | 3275776 |
| Dihydrofolate reductase | Kd | = | 300.0 | nM | 6.52 | Thermodynamic Dissociation Constant for compound-Val31-dihydrofolate reductase (... | 3275776 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1495020 | 10.1021/jm00093a026 | Dihydrofolate reductase | 12 |
| 38677061 | 10.1016/j.ejmech.2024.116414 | Sclerostin | 6 |
| 4009615 | 10.1021/jm00145a012 | Folylpolyglutamate synthase, mitochondrial | 3 |
| 3275776 | 10.1021/jm00396a019 | Dihydrofolate reductase | 3 |
| 1895294 | 10.1021/jm00113a011 | Folylpolyglutamate synthase, mitochondrial | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 2918520 | 10.1021/jm00123a037 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 1895294 | 10.1021/jm00113a011 | Unchecked | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine