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Compound Detail

CHEMBL5199600

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CCCOc1c2cccc1Cc1cc(C(=O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(=O)P(=O)(O)O)cc(c1O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199600
Phase Preclinical
Structure Type MOL
InChI Key GBJJMLCSNHLVQI-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

724.6
MW (Da)
5.99
ALogP
8
HBA
6
HBD
208.1
PSA (Ų)
0.09
QED
3
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H38O12P2
MW 724.64
Aromatic Rings 4
Heavy Atoms 50
NP-Likeness 0.13

Activity Summary

IC50 6 meas. best 6.82
Ki 4 meas. best 4.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.82 5.8933 150.0 3
Glutathione S-transferase P
CHEMBL3902
 IC50 6.68 6.68 210.0 1
Glutathione S-transferase A1
CHEMBL3409
 IC50 6.37 5.675 430.0 2
Unchecked
CHEMBL612545
 Ki 4.93 4.6925 11800.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 150.0 nM 6.82 Inhibition of human placenta glutathione S-transferase using GSH and CDNB as sub... 36216030
Glutathione S-transferase P IC50 = 210.0 nM 6.68 Inhibition of recombinant human GSTP1-1 using GSH and CDNB as substrate preincub... 36216030
Glutathione S-transferase A1 IC50 = 430.0 nM 6.37 Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... 36216030
Unchecked IC50 = 530.0 nM 6.28 Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... 36216030
Glutathione S-transferase A1 IC50 = 10400.0 nM 4.98 Inhibition of recombinant human GSTA1-1 using GSH and CDNB as substrate preincub... 36216030
Unchecked Ki = 11800.0 nM 4.93 Mixed type inhibition of equine liver glutathione S-transferase using GSH as sub... 36216030
Unchecked Ki = 20800.0 nM 4.68 Mixed type inhibition of equine liver glutathione S-transferase using CDNB as su... 36216030
Unchecked Ki = 25000.0 nM 4.6 Mixed type inhibition of equine liver glutathione S-transferase using GSH as sub... 36216030
Unchecked IC50 = 26240.0 nM 4.58 Inhibition of equine liver glutathione S-transferase using GSH and CDNB as subst... 36216030
Unchecked Ki = 27600.0 nM 4.56 Mixed type inhibition of equine liver glutathione S-transferase using CDNB as su... 36216030

Literature References

PubMed DOI Target Context # Activities
36216030 10.1016/j.bmcl.2022.129019 Unchecked 12
36216030 10.1016/j.bmcl.2022.129019 Glutathione S-transferase A1 2
36216030 10.1016/j.bmcl.2022.129019 Glutathione S-transferase P 2

Data from ChEMBL 36 via Core Engine