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Compound Detail

CHEMBL3965313

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C=C1CCC[C@H]2[C@](C)(Cc3cc(O)ccc3O)[C@@H](C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965313
Phase Preclinical
Structure Type MOL
InChI Key FBMAHDGTCDISLJ-LWILDLIXSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

314.5
MW (Da)
5.44
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.56
QED
1
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 C21H30O2
MW 314.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.89

Activity Summary

IC50 8 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.764 11000.0 5
Sterol O-acyltransferase 1
CHEMBL3879850
 IC50 4.72 4.72 19200.0 1
Sterol O-acyltransferase 2
CHEMBL3879854
 IC50 4.72 4.72 19100.0 1
Sterol O-acyltransferase 1
CHEMBL1075066
 IC50 4.5 4.5 32000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Inhibition of SOAT-mediated oleic acid-induced [14C]cholesterol ester accumulati... 31253530
Unchecked IC50 = 14200.0 nM 4.85 Inhibition of DGAT-mediated oleic acid-induced [14C]neutral lipid synthesis in C... 31253530
Unchecked IC50 = 14000.0 nM 4.85 Inhibition of SOAT2 in CHO cell microsomal fraction using [1-14C]oleoyl-CoA as s... 31253530
Unchecked IC50 = 15600.0 nM 4.81 Inhibition of SOAT in CHOK1 cell microsomal fraction using [1-14C]oleoyl-CoA as ... 31253530
Sterol O-acyltransferase 1 IC50 = 19200.0 nM 4.72 Inhibition of African green monkey SOAT1 expressed in CHO cells using [1-14C]ole... 31253530
Sterol O-acyltransferase 2 IC50 = 19100.0 nM 4.72 Inhibition of African green monkey SOAT2 expressed in CHO cells using [1-14C]ole... 31253530
Sterol O-acyltransferase 1 IC50 = 32000.0 nM 4.5 Inhibition of SOAT1 in CHO cell microsomal fraction using [1-14C]oleoyl-CoA as s... 31253530
Unchecked IC50 = 44300.0 nM 4.35 Inhibition of DGAT in CHOK1 cell microsomal fraction using [14C]palmitoyl-CoA as... 31253530

Literature References

PubMed DOI Target Context # Activities
31253530 10.1016/j.bmcl.2019.06.026 Unchecked 5
27336796 10.1021/acs.jnatprod.6b00367 Tyrosine-protein phosphatase non-receptor type 1 2
31253530 10.1016/j.bmcl.2019.06.026 Sterol O-acyltransferase 1 2
31253530 10.1016/j.bmcl.2019.06.026 CHO-K1 1
31253530 10.1016/j.bmcl.2019.06.026 Sterol O-acyltransferase 2 1

Data from ChEMBL 36 via Core Engine