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Compound Detail

CHEMBL486176

PSEUDOBAPTOGENIN
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O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486176
Name PSEUDOBAPTOGENIN
Phase Preclinical
Structure Type MOL
InChI Key KNJNBKINYHZUGC-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

282.2
MW (Da)
2.89
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H10O5
MW 282.25
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness 0.82

Activity Summary

EC50 7 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 5.05 5.05 8900.0 3
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 4.65 4.65 22340.0 1
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 4.57 4.57 26940.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 8900.0 nM 5.05 Agonist activity at human PPARalpha assessed as luciferase activity by transacti... 19807106
Peroxisome proliferator-activated receptor alpha EC50 = 8900.0 nM 5.05 Agonist activity at human PPARalpha expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor alpha EC50 = 8900.0 nM 5.05 Agonist activity at human PPARalpha assessed as induction of transactivation act... 26616289
Peroxisome proliferator-activated receptor delta EC50 = 22340.0 nM 4.65 Agonist activity at human PPARdelta expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor gamma EC50 = 26940.0 nM 4.57 Agonist activity at human PPARgamma assessed as luciferase activity by transacti... 19807106
Peroxisome proliferator-activated receptor gamma EC50 = 26940.0 nM 4.57 Agonist activity at human PPARgamma expressed in HEK293 cells cotransfected with... 23265844
Peroxisome proliferator-activated receptor gamma EC50 = 26940.0 nM 4.57 Agonist activity at human PPARgamma assessed as induction of transactivation act... 26616289

Literature References

PubMed DOI Target Context # Activities
33412152 10.1016/j.bmcl.2021.127775 C2C12 4
19807106 10.1021/jm900964r HEK293 3
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor gamma 3
19807106 10.1021/jm900964r Peroxisome proliferator-activated receptor alpha 3
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor delta 3
23265844 10.1016/j.bmc.2012.11.040 HEK293 1
33412152 10.1016/j.bmcl.2021.127775 Tyrosine-protein phosphatase non-receptor type 1 1
26616289 10.1016/j.bmc.2015.11.013 Peroxisome proliferator-activated receptor alpha 1
26616289 10.1016/j.bmc.2015.11.013 Peroxisome proliferator-activated receptor gamma 1
25466192 10.1016/j.bmcl.2014.11.015 ADMET 1
25466192 10.1016/j.bmcl.2014.11.015 BV-2 1
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor alpha 1
23265844 10.1016/j.bmc.2012.11.040 Peroxisome proliferator-activated receptor gamma 1
11076565 10.1021/np000010d Giardia intestinalis 1
19932969 10.1016/j.bmc.2009.10.061 SK-BR-3 1
19932969 10.1016/j.bmc.2009.10.061 MCF7 1
8882428 10.1021/np960057s Monocyte 1
469554 10.1021/np50001a002 L1210 1
469554 10.1021/np50001a002 Unchecked 1

Data from ChEMBL 36 via Core Engine