Compound Detail
CHEMBL404493
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CO[C@H]1C[C@H](C)Cc2cc(O)cc(c2)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL404493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUXWGTSMSXMDBH-UQMARRQJSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.08
ALogP
7
HBA
4
HBD
140.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.55
EC50 2 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.66 | 8.66 | 2.2 | 1 |
| K562 CHEMBL385 | EC50 | 5.72 | 5.72 | 1900.0 | 1 |
| NCI-H446 CHEMBL612440 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
| LNCaP C4-2B CHEMBL4296461 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.13 | 4.13 | 74900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2.2 | nM | 8.66 | Binding affinity at purified Hsp90 by DELFIA assay | 18243703 |
| K562 | EC50 | = | 1900.0 | nM | 5.72 | Induction of human K562 cells differentiation | 18243703 |
| NCI-H446 | IC50 | = | 28000.0 | nM | 4.55 | Cytotoxicity against human H446 cells | 34225450 |
| LNCaP C4-2B | IC50 | = | 32000.0 | nM | 4.5 | Cytotoxicity against human C42B cells | 34225450 |
| CWR22R | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human 22Rv1 cells | 34225450 |
| MDA-MB-231 | IC50 | = | 74900.0 | nM | 4.13 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243703 | 10.1016/j.bmcl.2008.01.072 | Unchecked | 3 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | HCT-116 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | DLD-1 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | A549 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | NON-PROTEIN TARGET | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | K562 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MDA-MB-231 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | LNCaP C4-2B | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | CWR22R | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | NCI-H446 | 1 |
| 34225450 | 10.1021/acs.jnatprod.1c00297 | MGC-803 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine