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Compound Detail

CHEMBL279564

PYRENE
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c1cc2ccc3cccc4ccc(c1)c2c34
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL279564
Name PYRENE
Phase Preclinical
Structure Type MOL
InChI Key BBEAQIROQSPTKN-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
4.58
ALogP
0
HBA
0
HBD
0.0
PSA (Ų)
0.37
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H10
MW 202.26
Aromatic Rings 4
Heavy Atoms 16
NP-Likeness -0.06

Activity Summary

IC50 5 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 8.7 8.7 2.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 8.15 8.15 7.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.39 7.39 41.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 2.0 nM 8.7 Inhibition of CYP1B1 17544277
Cytochrome P450 1B1 IC50 = 2.0 nM 8.7 Inhibition of human CYP1B1 expressed in Escherichia coli DH5alpha coexpressing h... 28458135
Cytochrome P450 1A2 IC50 = 7.0 nM 8.15 Inhibition of CYP1A2 17544277
Cytochrome P450 1A1 IC50 = 41.0 nM 7.39 Inhibition of CYP1A1 17544277
Cytochrome P450 1A1 IC50 = 41.0 nM 7.39 Inhibition of human CYP1A1 expressed in Escherichia coli DH5alpha coexpressing h... 28458135

Literature References

PubMed DOI Target Context # Activities
17418579 10.1016/j.bmc.2007.03.040 ADMET 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31227364 10.1016/j.bmc.2019.06.020 Polypeptide N-acetylgalactosaminyltransferase 2 2
17629592 10.1016/j.ejmech.2007.05.007 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31679972 10.1016/j.bmcl.2019.126721 No relevant target 1
28458135 10.1016/j.ejmech.2017.04.042 Unchecked 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1A1 1
28458135 10.1016/j.ejmech.2017.04.042 Cytochrome P450 1B1 1
25148516 10.1021/jm500942v No relevant target 1
2299644 10.1021/jm00164a049 Polycyclic aromatic hydrocarbon binding protein 1
17544548 10.1016/j.ejmech.2007.04.002 ADMET 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1A2 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1A1 1
17544277 10.1016/j.bmc.2007.05.046 Cytochrome P450 1B1 1
17418579 10.1016/j.bmc.2007.03.040 No relevant target 1
10866370 10.1016/s0960-894x(00)00172-4 No relevant target 1

Data from ChEMBL 36 via Core Engine