Compound Detail
CHEMBL464449
NELUMOL A Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL464449 |
| Name | NELUMOL A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWNIFFJAKKQUJF-NRHDHWSESA-N |
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
346.5
MW (Da)
4.78
ALogP
4
HBA
1
HBD
47.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.47 | 4.295 | 34000.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.395 | 39000.0 | 2 |
| PC-3 CHEMBL390 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human KB cells after 72 hrs | 12088436 |
| HL-60 | IC50 | = | 6700.0 | nM | 5.17 | Cytotoxicity against human HL60 cells by SRB assay | 12088436 |
| A549 | IC50 | = | 34000.0 | nM | 4.47 | Cytotoxicity against human A549 cells by SRB assay | 12088436 |
| LoVo | IC50 | = | 38000.0 | nM | 4.42 | Cytotoxicity against human LoVo cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 39000.0 | nM | 4.41 | Cytotoxicity against human OE21 cells after 72 hrs by MTT assay | 21696954 |
| PC-3 | IC50 | = | 40000.0 | nM | 4.4 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 21696954 |
| NON-PROTEIN TARGET | IC50 | = | 42000.0 | nM | 4.38 | Cytotoxicity against human U373 cells after 72 hrs by MTT assay | 21696954 |
| SK-MEL-28 | IC50 | = | 72000.0 | nM | 4.14 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTT assay | 21696954 |
| A549 | IC50 | = | 76000.0 | nM | 4.12 | Cytotoxicity against human A549 cells after 72 hrs by MTT assay | 21696954 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22472691 | 10.1016/j.bmcl.2012.03.057 | Bile acid receptor | 8 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | NON-PROTEIN TARGET | 4 |
| 12088436 | 10.1021/np0200257 | A549 | 1 |
| 12088436 | 10.1021/np0200257 | HL-60 | 1 |
| 12088436 | 10.1021/np0200257 | KB | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | A549 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | PC-3 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | SK-MEL-28 | 1 |
| 21696954 | 10.1016/j.bmcl.2011.05.089 | LoVo | 1 |
Data from ChEMBL 36 via Core Engine