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Compound Detail

CHEMBL46730

PHENANTHRENE
Phase I
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Phase I
c1ccc2c(c1)ccc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL46730
Name PHENANTHRENE
Phase Phase I
Structure Type MOL
InChI Key YNPNZTXNASCQKK-UHFFFAOYSA-N

Known Names

NSC-26256 Phenanthrene Ravatite
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

178.2
MW (Da)
3.99
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C14H10
MW 178.23
Aromatic Rings 3
Heavy Atoms 14
NP-Likeness -0.22

Indications

Tobacco Use Disorder

Activity Summary

IC50 4 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 2A5
CHEMBL4085
 IC50 4.58 4.58 26000.0 2
Cytochrome P450 2A6
CHEMBL5282
 IC50 4.01 4.01 97000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 2A5 IC50 = 26000.0 nM 4.58 Inhibitory concentration against mouse cytochrome P450 2A5 15658857
Cytochrome P450 2A5 IC50 = 26001.6 nM 4.58 Inhibition of mouse CYP2A5 19110342
Cytochrome P450 2A6 IC50 = 97000.0 nM 4.01 Inhibitory concentration against human cytochrome P450 2A6 15658857
Cytochrome P450 2A6 IC50 = 97051.0 nM 4.01 Inhibition of human CYP2A6 19110342

Literature References

PubMed DOI Target Context # Activities
23933533 10.1016/j.ejmech.2013.06.016 THP-1 8
27908763 10.1016/j.bmcl.2016.11.048 No relevant target 3
23933533 10.1016/j.ejmech.2013.06.016 NON-PROTEIN TARGET 2
24890655 10.1016/j.bmc.2014.05.019 No relevant target 2
10543891 10.1021/np9805443 Microsporum canis 1
17629592 10.1016/j.ejmech.2007.05.007 No relevant target 1
19110342 10.1016/j.ejmech.2008.11.010 Cytochrome P450 2A5 1
10543891 10.1021/np9805443 Epidermophyton floccosum 1
10543891 10.1021/np9805443 Trichophyton rubrum 1
10543891 10.1021/np9805443 Trichophyton mentagrophytes 1
10543891 10.1021/np9805443 Nannizzia gypsea 1
2033592 10.1021/jm00109a021 ADMET 1
10543891 10.1021/np9805443 Aspergillus niger 1
10543891 10.1021/np9805443 Aspergillus fumigatus 1
10543891 10.1021/np9805443 Aspergillus flavus 1
10543891 10.1021/np9805443 Cryptococcus neoformans 1
10543891 10.1021/np9805443 Saccharomyces cerevisiae 1
10543891 10.1021/np9805443 Candida albicans 1
15658857 10.1021/jm049536b ADMET 1
15658857 10.1021/jm049536b Cytochrome P450 2A5 1

Data from ChEMBL 36 via Core Engine