Compound Detail
CHEMBL13888
3-NITRO-PHENOL Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL13888 |
| Name | 3-NITRO-PHENOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTZZCYNQPHTPPL-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
13
Publications
1
Known Names
Molecular Properties
139.1
MW (Da)
1.30
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MIA PaCa-2 CHEMBL614725 | IC50 | 5.15 | 5.005 | 7126.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MIA PaCa-2 | IC50 | = | 7126.0 | nM | 5.15 | Cytotoxicity against human MIA PaCa2 cells after 4 hrs by MTT assay | 17944451 |
| MIA PaCa-2 | IC50 | = | 13856.0 | nM | 4.86 | Cytotoxicity against human MIA PaCa2 cells after 72 hrs by MTT assay | 17944451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3599019 | 10.1021/jm00390a002 | No relevant target | 6 |
| 17418579 | 10.1016/j.bmc.2007.03.040 | ADMET | 5 |
| 6802973 | 10.1021/jm00345a016 | No relevant target | 3 |
| 16279782 | 10.1021/jm050567w | L1210 | 3 |
| 13215 | 10.1021/jm00211a010 | No relevant target | 3 |
| 6802973 | 10.1021/jm00345a016 | Bacillus subtilis | 2 |
| 17944451 | 10.1021/jm070396q | MIA PaCa-2 | 2 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 15857133 | 10.1021/jm048980b | No relevant target | 1 |
| 17418579 | 10.1016/j.bmc.2007.03.040 | No relevant target | 1 |
| 22300887 | 10.1016/j.bmc.2012.01.014 | No relevant target | 1 |
| 24657049 | 10.1016/j.bmc.2014.02.054 | No relevant target | 1 |
| 13215 | 10.1021/jm00211a010 | Colon | 1 |
Data from ChEMBL 36 via Core Engine