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Compound Detail

CHEMBL458131

PONGAMOL
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COc1c(C(=O)/C=C(\O)c2ccccc2)ccc2occc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL458131
Name PONGAMOL
Phase Preclinical
Structure Type MOL
InChI Key IHWPQGIYXJKCOV-PTNGSMBKSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
4.22
ALogP
4
HBA
1
HBD
59.7
PSA (Ų)
0.44
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 C18H14O4
MW 294.31
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness 0.64

Activity Summary

IC50 7 meas. best 5.62
EC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cytochrome P450 1A1
CHEMBL2231
 IC50 5.62 5.49 2400.0 2
Cytochrome P450 1B1
CHEMBL4878
 IC50 5.41 5.38 3900.0 2
Cytochrome P450 1A1
CHEMBL2231
 EC50 4.99 4.99 10200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.73 4.73 18700.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 4.06 4.06 88000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cytochrome P450 1A1 IC50 = 2400.0 nM 5.62 Inhibition of human CYP1A1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
Cytochrome P450 1B1 IC50 = 3900.0 nM 5.41 Inhibition of human CYP1B1 expressed in sacchrosomes using 7-ethoxyresorufin as ... 30448188
Cytochrome P450 1A1 IC50 = 4400.0 nM 5.36 Inhibition of human CYP1A1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
Cytochrome P450 1B1 IC50 = 4500.0 nM 5.35 Inhibition of human CYP1B1 expressed in human HEK293 cells using 7-ethoxyresoruf... 30448188
Cytochrome P450 1A1 EC50 = 10200.0 nM 4.99 Inhibition of human CYP1A1 expressed in HEK293 cells assessed as reduction in CY... 30448188
NON-PROTEIN TARGET IC50 = 18700.0 nM 4.73 Cytotoxicity against mouse Hepa-1c1c7 cells assessed as cell survival after 2 da... 9322358
ATP-dependent translocase ABCB1 IC50 = 88000.0 nM 4.06 Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclu... -

Literature References

PubMed DOI Target Context # Activities
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1A1 4
- 10.1007/s00044-011-9563-y IMR-32 4
- 10.1007/s00044-011-9563-y HeLa 4
- 10.1007/s00044-011-9563-y Jurkat 4
- 10.1039/C4MD00196F Unchecked 4
30448188 10.1016/j.bmc.2018.11.013 Cytochrome P450 1B1 2
- 10.1039/C4MD00196F ATP-dependent translocase ABCB1 2
19515570 10.1016/j.bmc.2009.05.051 Unchecked 2
- 10.1039/C4MD00196F Fluoroquinolone resistance protein 2
- 10.1039/C4MD00196F Quinolone resistance protein NorA 2
- 10.1007/s00044-011-9563-y Unchecked 1
25630222 10.1016/j.bmcl.2015.01.009 NAD(P)H dehydrogenase [quinone] 1 1
25630222 10.1016/j.bmcl.2015.01.009 NON-PROTEIN TARGET 1
25278230 10.1016/j.bmcl.2014.09.028 No relevant target 1
9322358 10.1021/np970236p Quinone oxidoreductase 1
- 10.1007/s00044-011-9563-y ADMET 1
19515570 10.1016/j.bmc.2009.05.051 Radical scavenging activity 1
9322358 10.1021/np970236p Unchecked 1
9322358 10.1021/np970236p NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine