Compound Detail
CHEMBL399530
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Basic Information
| ChEMBL ID | CHEMBL399530 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWPMENVYXDJDOW-UHFFFAOYSA-N |
374
Targets
486
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.80
ALogP
5
HBA
3
HBD
87.6
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 483 meas. best 6.83
Ki 3 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Heat shock protein HSP90 CHEMBL2095165 | IC50 | 6.83 | 6.1933 | 148.0 | 3 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Serine/threonine-protein kinase pim-1 CHEMBL2147 | Ki | 5.8 | 5.8 | 1584.9 | 1 |
| Hepatocyte growth factor receptor CHEMBL3717 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| Leukocyte tyrosine kinase receptor CHEMBL5627 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
| FaDu CHEMBL612250 | IC50 | 5.56 | 5.56 | 2729.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.55 | 5.55 | 2803.8 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 5.55 | 5.55 | 2815.4 | 1 |
| HT-1080 CHEMBL614580 | IC50 | 5.55 | 5.55 | 2816.3 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.51 | 5.51 | 3082.6 | 1 |
| KYSE-150 cell line CHEMBL613998 | IC50 | 5.46 | 5.46 | 3480.5 | 1 |
| CAL-51 CHEMBL1075411 | IC50 | 5.44 | 5.44 | 3663.1 | 1 |
| NCI-H2030 CHEMBL1075530 | IC50 | 5.44 | 5.44 | 3635.3 | 1 |
| BB30-HNC CHEMBL2366271 | IC50 | 5.44 | 5.44 | 3612.7 | 1 |
| A2780 CHEMBL614004 | IC50 | 5.42 | 5.42 | 3754.9 | 1 |
| HuO9 CHEMBL1075476 | IC50 | 5.4 | 5.4 | 4005.9 | 1 |
| EC-GI-10 CHEMBL2366240 | IC50 | 5.4 | 5.4 | 4019.4 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.39 | 5.39 | 4109.0 | 1 |
| SW 954 CHEMBL614943 | IC50 | 5.39 | 5.39 | 4029.2 | 1 |
| A549 CHEMBL392 | IC50 | 5.38 | 5.38 | 4166.1 | 1 |
| Ca9-22 CHEMBL1075404 | IC50 | 5.37 | 5.37 | 4281.6 | 1 |
| EFO-27 CHEMBL1075441 | IC50 | 5.37 | 5.37 | 4302.2 | 1 |
| U-118-MG CHEMBL1075602 | IC50 | 5.37 | 5.37 | 4264.9 | 1 |
| UO-31 CHEMBL614388 | IC50 | 5.37 | 5.37 | 4302.2 | 1 |
| A2058 CHEMBL613503 | IC50 | 5.36 | 5.36 | 4413.3 | 1 |
| KU-19-19 CHEMBL1075483 | IC50 | 5.35 | 5.35 | 4464.9 | 1 |
| KYSE-510 CHEMBL613868 | IC50 | 5.35 | 5.35 | 4482.3 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.35 | 5.35 | 4424.6 | 1 |
| CAL-12T CHEMBL1075406 | IC50 | 5.34 | 5.34 | 4525.7 | 1 |
| Becker CHEMBL2366230 | IC50 | 5.33 | 5.33 | 4675.7 | 1 |
| AGS CHEMBL613860 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| CAL-33 CHEMBL1075409 | IC50 | 5.32 | 5.32 | 4844.7 | 1 |
| NB13 CHEMBL2366225 | IC50 | 5.32 | 5.32 | 4801.8 | 1 |
| PSN1 CHEMBL614241 | IC50 | 5.32 | 5.32 | 4762.5 | 1 |
| Daoy CHEMBL612519 | IC50 | 5.31 | 5.31 | 4924.5 | 1 |
| GT3TKB CHEMBL2366148 | IC50 | 5.3 | 5.3 | 5028.3 | 1 |
| SK-UT-1 CHEMBL2366316 | IC50 | 5.3 | 5.3 | 5031.4 | 1 |
| KM12 CHEMBL614709 | IC50 | 5.3 | 5.3 | 5015.3 | 1 |
| HSC-4 CHEMBL1075469 | IC50 | 5.29 | 5.29 | 5115.4 | 1 |
| SAS CHEMBL1075569 | IC50 | 5.28 | 5.28 | 5242.6 | 1 |
| SW48 CHEMBL614055 | IC50 | 5.28 | 5.28 | 5215.8 | 1 |
| UMUC3 CHEMBL612799 | IC50 | 5.26 | 5.26 | 5472.3 | 1 |
| YKG-1 CHEMBL1075612 | IC50 | 5.25 | 5.25 | 5594.8 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.24 | 5.24 | 5773.8 | 2 |
| ATP-dependent molecular chaperone HSC82 CHEMBL4199 | IC50 | 5.24 | 5.24 | 5700.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 5.24 | 5.24 | 5821.1 | 1 |
| NB14 CHEMBL2366212 | IC50 | 5.23 | 5.23 | 5869.4 | 1 |
| AU565 CHEMBL1075393 | IC50 | 5.22 | 5.22 | 5953.0 | 1 |
| BFTC-909 CHEMBL1075397 | IC50 | 5.22 | 5.22 | 6039.3 | 1 |
| CAL-27 CHEMBL1075408 | IC50 | 5.22 | 5.22 | 5955.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine