Compound Detail
CHEMBL1253710
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Basic Information
| ChEMBL ID | CHEMBL1253710 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KROMWFWQAIFUPA-BQYQJAHWSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
230.3
MW (Da)
3.35
ALogP
3
HBA
1
HBD
37.3
PSA (Ų)
0.65
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.98
Ki 1 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Shiga toxin subunit A CHEMBL3879822 | Ki | 5.22 | 5.22 | 5960.0 | 1 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Shiga toxin subunit A | Ki | = | 5960.0 | nM | 5.22 | Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as chan... | 27933947 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 | IC50 | = | 10500.0 | nM | 4.98 | Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as... | 30594677 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20639112 | 10.1016/j.bmc.2010.05.033 | ADMET | 5 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | Rattus norvegicus | 4 |
| 27210436 | 10.1016/j.bmcl.2016.05.013 | Candida albicans | 3 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Triosephosphate isomerase, glycosomal | 2 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | Shiga toxin subunit A | 2 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Broad substrate specificity ATP-binding cassette transporter ABCG2 | 2 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | HT-29 | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | MCF7 | 1 |
| 20639112 | 10.1016/j.bmc.2010.05.033 | TK-10 | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Trypanosoma cruzi | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Unchecked | 1 |
| 27933947 | 10.1021/acs.jmedchem.6b01517 | NON-PROTEIN TARGET | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | ATP-dependent translocase ABCB1 | 1 |
| 30594677 | 10.1016/j.ejmech.2018.12.019 | Multidrug resistance-associated protein 1 | 1 |
Data from ChEMBL 36 via Core Engine