Compound Detail
CHEMBL3910426
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1C=C(S[C@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C(N5)C(=O)c4[nH]cc5c4C2=[N+]3CC5)[C@]2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O
Basic Information
| ChEMBL ID | CHEMBL3910426 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWEINJOSPZABTQ-ZBLLBRKJSA-O |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
750.7
MW (Da)
3.38
ALogP
9
HBA
4
HBD
139.3
PSA (Ų)
0.34
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha CHEMBL4261 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.57 | 4.57 | 26800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hypoxia-inducible factor 1-alpha | IC50 | = | 2400.0 | nM | 5.62 | Displacement of GST-tagged p300-CH1 domain (323 to 423 residues) from synthetic ... | 27140429 |
| NON-PROTEIN TARGET | IC50 | = | 26800.0 | nM | 4.57 | Cytotoxicity against human HCT116 cells measured after 48 hrs under hypoxic cond... | 27140429 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27140429 | 10.1021/acs.jnatprod.5b00846 | Hypoxia-inducible factor 1-alpha | 9 |
| 27140429 | 10.1021/acs.jnatprod.5b00846 | NON-PROTEIN TARGET | 4 |
Data from ChEMBL 36 via Core Engine