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Compound Detail

CHEMBL236906

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CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236906
Phase Preclinical
Structure Type MOL
InChI Key YJBVHJIKNLBFDX-MQURJEHKSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

498.8
MW (Da)
7.66
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.31
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 C32H50O4
MW 498.75
Aromatic Rings 0
Heavy Atoms 36
NP-Likeness 3.17

Activity Summary

IC50 4 meas. best 5.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Prostaglandin E synthase
CHEMBL5658
 IC50 5.52 5.52 3000.0 1
HL-60
CHEMBL383
 IC50 5.0 5.0 10000.0 1
Polyunsaturated fatty acid lipoxygenase ALOX15B
CHEMBL2457
 IC50 4.91 4.91 12200.0 1
HeLa
CHEMBL399
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Prostaglandin E synthase IC50 = 3000.0 nM 5.52 Inhibition of microsomal PGES1 isolated from IL-1beta-stimulated human A549 cell... 24844534
HL-60 IC50 = 10000.0 nM 5.0 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21334793
Polyunsaturated fatty acid lipoxygenase ALOX15B IC50 = 12200.0 nM 4.91 Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Esche... 31774676
HeLa IC50 = 22000.0 nM 4.66 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21334793

Literature References

PubMed DOI Target Context # Activities
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid 5-lipoxygenase 2
31774676 10.1021/acs.jnatprod.9b00538 Polyunsaturated fatty acid lipoxygenase ALOX15B 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 1 2
31774676 10.1021/acs.jnatprod.9b00538 Prostaglandin G/H synthase 2 2
23013292 10.1021/np300009w Brain 2
22123322 10.1016/j.bmcl.2011.10.112 HEp-2 1
25819335 10.1016/j.bmc.2015.03.022 HUVEC 1
24844534 10.1021/np500198g Prostaglandin E synthase 1
23013292 10.1021/np300009w Plasma 1
22123322 10.1016/j.bmcl.2011.10.112 PC-3 1
22123322 10.1016/j.bmcl.2011.10.112 DU-145 1
17950603 10.1016/j.bmcl.2007.10.011 MCF7 1
22123322 10.1016/j.bmcl.2011.10.112 COLO 205 1
22123322 10.1016/j.bmcl.2011.10.112 SW-620 1
22123322 10.1016/j.bmcl.2011.10.112 HT-29 1
21334793 10.1016/j.ejmech.2011.01.061 HeLa 1
21334793 10.1016/j.ejmech.2011.01.061 HL-60 1
17950603 10.1016/j.bmcl.2007.10.011 HT-29 1
17950603 10.1016/j.bmcl.2007.10.011 NON-PROTEIN TARGET 1
17950603 10.1016/j.bmcl.2007.10.011 SW-620 1

Data from ChEMBL 36 via Core Engine