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Compound Detail

CHEMBL577397

PONGAPIN
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COc1c(-c2ccc3c(c2)OCO3)oc2c(ccc3occc32)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL577397
Name PONGAPIN
Phase Preclinical
Structure Type MOL
InChI Key IGFBIJDAWSAJIF-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

336.3
MW (Da)
3.94
ALogP
6
HBA
0
HBD
71.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H12O6
MW 336.30
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness 0.90

Activity Summary

IC50 5 meas. best 7.7
EC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 7.7 7.425 20.0 2
MCF7
CHEMBL387
 EC50 6.22 6.22 600.0 1
Cytochrome P450 1B1
CHEMBL4878
 IC50 6.02 5.995 950.0 2
Cytochrome P450 1A2
CHEMBL3356
 IC50 5.6 5.6 2500.0 1
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.83 4.83 14800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 20.0 nM 7.7 Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
Cytochrome P450 1A1 IC50 = 71.0 nM 7.15 Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
MCF7 EC50 = 600.0 nM 6.22 Antiproliferative activity against human MCF-7 cells overexpressing CYP1A1 asses... 30448188
Cytochrome P450 1B1 IC50 = 950.0 nM 6.02 Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
Cytochrome P450 1B1 IC50 = 1060.0 nM 5.97 Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
Cytochrome P450 1A2 IC50 = 2500.0 nM 5.6 Inhibition of human CYP1A2 expressed in Sacchrosomes using 3-cyano-7-ethoxycouma... 30448188
Cytochrome P450 1A1 EC50 = 14800.0 nM 4.83 Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CY... 30448188

Literature References

PubMed DOI Target Context # Activities
30448188 10.1016/j.bmc.2018.11.013 MCF7 6
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1A1 4
30448188 10.1016/j.bmc.2018.11.013 Unchecked 3
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1B1 2
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2D6 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1A2 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2A6 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2B6 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C8 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C9 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C18 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2C19 1
19515570 10.1016/j.bmc.2009.05.051 Radical scavenging activity 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 2E1 1
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 3A4 1
25466192 10.1016/j.bmcl.2014.11.015 ADMET 1
25466192 10.1016/j.bmcl.2014.11.015 BV-2 1
19515570 10.1016/j.bmc.2009.05.051 Unchecked 1

Data from ChEMBL 36 via Core Engine