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Compound Detail

CHEMBL452751

PHELLOPTERIN
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COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452751
Name PHELLOPTERIN
Phase Preclinical
Structure Type MOL
InChI Key BMLZFLQMBMYVHG-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
3.89
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O5
MW 300.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 1.58

Activity Summary

IC50 6 meas. best 6.66
Ki 2 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.66 6.66 220.0 1
Cytochrome P450 1A2
CHEMBL3356
 Ki 6.42 6.42 380.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 6.38 6.38 420.0 1
Cytochrome P450 1A1
CHEMBL2231
 IC50 6.24 6.24 580.0 1
Cytochrome P450 1A1
CHEMBL2231
 Ki 6.21 6.21 620.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 4.5 4.5 32000.0 1
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase
CHEMBL1741212
 IC50 4.38 4.38 41500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1B1 IC50 = 220.0 nM 6.66 Inhibition of human recombinant CYP1B1 expressed in HEK293 cells using 7-ethoxyr... 30108931
Cytochrome P450 1A2 Ki = 380.0 nM 6.42 Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... 30108931
Cytochrome P450 1A2 IC50 = 420.0 nM 6.38 Inhibition of human recombinant CYP1A2 expressed in HEK293 cells using 3-cyano-7... 30108931
Cytochrome P450 1A1 IC50 = 580.0 nM 6.24 Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 30108931
Cytochrome P450 1A1 Ki = 620.0 nM 6.21 Inhibition of human recombinant CYP1A1 expressed in HEK293 cells using 7-ethoxyr... 30108931
ATP-dependent translocase ABCB1 IC50 = 32000.0 nM 4.5 Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclu... -
Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase IC50 = 41500.0 nM 4.38 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -

Literature References

PubMed DOI Target Context # Activities
30108931 10.1039/C7MD00388A Cytochrome P450 1A1 4
- 10.1039/C4MD00196F Unchecked 4
31464439 10.1021/acs.jnatprod.9b00547 HepG2 3
30108931 10.1039/C7MD00388A Cytochrome P450 1A2 3
- 10.1039/C4MD00196F Quinolone resistance protein NorA 2
21625478 10.1371/journal.pone.0019825 Polymerase acidic protein 2
- 10.1039/C4MD00196F Fluoroquinolone resistance protein 2
- 10.1039/C4MD00196F ATP-dependent translocase ABCB1 2
30108931 10.1039/C7MD00388A Cytochrome P450 1B1 2
9157191 10.1021/np960407a Mus musculus 2
30108931 10.1039/C7MD00388A Cytochrome P450 2D6 2
30108931 10.1039/C7MD00388A Cytochrome P450 3A4 2
30108931 10.1039/C7MD00388A Cytochrome P450 2C9 2
30108931 10.1039/C7MD00388A Cytochrome P450 2C19 2
22222157 10.1016/j.bmc.2011.12.002 Beta-secretase 1 1
30928713 10.1016/j.ejmech.2019.03.043 GABA-A receptor; alpha-1/beta-2/gamma-2 1
- 10.1021/np50015a016 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine