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Compound Detail

CHEMBL40991

ZARAGOZIC ACID A
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C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40991
Name ZARAGOZIC ACID A
Phase Preclinical
Structure Type MOL
InChI Key DFKDOZMCHOGOBR-NNXRNCACSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

690.7
MW (Da)
2.88
ALogP
11
HBA
5
HBD
223.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H46O14
MW 690.74
Aromatic Rings 1
Heavy Atoms 49
NP-Likeness 2.23

Activity Summary

IC50 5 meas. best 9.64
Ki 3 meas. best 10.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Squalene synthase
CHEMBL3815
 Ki 10.11 10.11 0.1 3
Squalene synthase
CHEMBL3815
 IC50 9.64 9.0333 0.2 3
Squalene synthase
CHEMBL3338
 IC50 9.62 9.62 0.2 1
HepG2
CHEMBL395
 IC50 8.22 8.22 6.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Squalene synthase Ki = 0.078 nM 10.11 Compound was tested for inhibition of squalene synthase in rat liver. -
Squalene synthase Ki = 0.078 nM 10.11 Inhibitory activity against squalene synthase in rat liver squalene synthase (RL... -
Squalene synthase Ki = 0.078 nM 10.11 Competitive inhibitory activity was evaluated against squalene synthase in rat l... -
Squalene synthase IC50 = 0.23 nM 9.64 Tested for inhibition against squalene synthase enzyme in rat liver 7966163
Squalene synthase IC50 = 0.24 nM 9.62 Inhibitory activity against HepG2 Squalene Synthase (SQS) -
Squalene synthase IC50 = 0.29 nM 9.54 In vitro inhibitory activity against rat squalene synthase -
HepG2 IC50 = 6.0 nM 8.22 Concentration required to inhibit cholesterol synthesis in Hep G2 cells 7966163
Squalene synthase IC50 = 12.0 nM 7.92 Compound was tested for inhibition of squalene synthase from rat liver microsome... 9871507

Literature References

PubMed DOI Target Context # Activities
7966163 10.1021/jm00049a022 Squalene synthase 2
7966163 10.1021/jm00049a022 HepG2 2
7966163 10.1021/jm00049a022 Mus musculus 2
7966163 10.1021/jm00049a022 Candida albicans 2
- 10.1016/S0960-894X(01)80572-2 Squalene synthase 2
7966163 10.1021/jm00049a022 Cryptococcus neoformans 2
- 10.1016/0960-894X(95)00419-T Mus musculus 2
7966163 10.1021/jm00049a022 Aspergillus fumigatus 1
- 10.1016/0960-894X(95)00283-Y Squalene synthase 1
- 10.1016/0960-894X(95)00283-Y Mus musculus 1
- 10.1016/0960-894X(95)00339-U Unchecked 1
- 10.1016/0960-894X(95)00339-U Mus musculus 1
- 10.1016/0960-894X(95)00339-U Squalene synthase 1
- 10.1016/0960-894X(95)00419-T Squalene synthase 1
7966163 10.1021/jm00049a022 Trichophyton benhamiae 1
9871507 10.1016/s0960-894x(98)00143-7 Squalene synthase 1
7966163 10.1021/jm00049a022 Candida parapsilosis 1
7966163 10.1021/jm00049a022 Candida tropicalis 1
- 10.1016/S0960-894X(01)81008-8 Squalene synthase 1
- 10.1016/S0960-894X(01)81008-8 Mus musculus 1

Data from ChEMBL 36 via Core Engine