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Compound Detail

CHEMBL205190

TRIPTONIDE
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CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL205190
Name TRIPTONIDE
Phase Preclinical
Structure Type MOL
InChI Key SWOVVKGLGOOUKI-ZHGGVEMFSA-N
15
Targets
19
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
1.31
ALogP
6
HBA
0
HBD
81.0
PSA (Ų)
0.52
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 C20H22O6
MW 358.39
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 3.48

Activity Summary

IC50 19 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 8.4 8.4 4.0 1
Raji
CHEMBL614628
 IC50 8.4 8.4 4.0 1
SK-OV-3
CHEMBL614925
 IC50 8.1 8.1 8.0 2
HT-29
CHEMBL384
 IC50 8.08 8.08 8.4 1
LNCaP
CHEMBL612518
 IC50 8.0 8.0 10.0 1
DU-145
CHEMBL613508
 IC50 8.0 8.0 10.0 1
PC-3
CHEMBL390
 IC50 7.92 7.36 12.0 4
RKO
CHEMBL614879
 IC50 7.82 7.82 15.0 1
SW480
CHEMBL612544
 IC50 7.77 7.77 17.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.58 7.58 26.0 1
MCF7
CHEMBL387
 IC50 7.52 7.52 30.0 1
MDA-MB-231
CHEMBL400
 IC50 7.52 7.52 30.0 1
U-251
CHEMBL615022
 IC50 7.51 7.51 31.0 1
PANC-1
CHEMBL614139
 IC50 7.33 7.33 47.0 1
A549
CHEMBL392
 IC50 7.28 7.28 53.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 4.0 nM 8.4 Antiproliferative activity against human Jurkat cells incubated for 3 to 6 days ... 33289552
Raji IC50 = 4.0 nM 8.4 Antiproliferative activity against human Raji cells incubated for 3 to 6 days by... 33289552
SK-OV-3 IC50 = 8.0 nM 8.1 Antiproliferative activity against human SKOV3 cells after 72 hrs by SRB assay 20833543
SK-OV-3 IC50 = 8.0 nM 8.1 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability a... 28759877
HT-29 IC50 = 8.4 nM 8.08 Cytotoxicity against human HT-29 cells 21470864
DU-145 IC50 = 10.0 nM 8.0 Antiproliferative activity against human DU-145 cells incubated for 72 hrs by CC... 33289552
LNCaP IC50 = 10.0 nM 8.0 Antiproliferative activity against human LNCaP cells incubated for 72 hrs by CCK... 33289552
PC-3 IC50 = 12.0 nM 7.92 Antiproliferative activity against human PC-3 cells incubated for 72 hrs by CCK8... 33289552
RKO IC50 = 15.0 nM 7.82 Cytotoxicity against human RKO cells incubated for 72 hrs by Cell Titer-Glo lumi... 33289552
SW480 IC50 = 17.0 nM 7.77 Cytotoxicity against human SW480 cells incubated for 72 hrs by Cell Titer-Glo lu... 33289552
PC-3 IC50 = 20.0 nM 7.7 Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... 28759877
PC-3 IC50 = 25.0 nM 7.6 Antiproliferative activity against human PC3 cells assessed as reduction in cell... 31889668
NON-PROTEIN TARGET IC50 = 26.0 nM 7.58 Cytotoxicity against human PC3 cells assessed as inhibition of cell proliferatio... 25467158
MDA-MB-231 IC50 = 30.0 nM 7.52 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 28759877
MCF7 IC50 = 30.0 nM 7.52 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 28759877
U-251 IC50 = 31.0 nM 7.51 Cytotoxicity against human U251 cells assessed as inhibition of cell proliferati... 25467158
PANC-1 IC50 = 47.0 nM 7.33 Antiproliferative activity against human PANC1 cells assessed as reduction in ce... 31889668
A549 IC50 = 53.0 nM 7.28 Cytotoxicity against human A549 cells 21470864
PC-3 IC50 = 600.0 nM 6.22 Antiproliferative activity against human PC3 cells after 72 hrs by SRB assay 20833543

Literature References

PubMed DOI Target Context # Activities
38169372 10.1021/acs.jmedchem.3c01508 ADMET 31
38169372 10.1021/acs.jmedchem.3c01508 NCI-H1975 7
34633803 10.1021/acs.jnatprod.1c00565 Mus musculus 3
33289552 10.1021/acs.jmedchem.0c01449 Unchecked 2
34633803 10.1021/acs.jnatprod.1c00565 ADMET 2
38169372 10.1021/acs.jmedchem.3c01508 BEAS-2B 2
29366650 10.1016/j.bmcl.2018.01.019 CV-1 2
38169372 10.1021/acs.jmedchem.3c01508 HepG2 2
38169372 10.1021/acs.jmedchem.3c01508 MCF7 2
38169372 10.1021/acs.jmedchem.3c01508 NCI-H460 2
27994731 10.1021/acsmedchemlett.6b00180 Androgen receptor 2
25467158 10.1016/j.bmcl.2014.10.069 U-251 1
38169372 10.1021/acs.jmedchem.3c01508 Danio rerio 1
28759877 10.1016/j.ejmech.2017.07.049 PC-3 1
25467158 10.1016/j.bmcl.2014.10.069 NON-PROTEIN TARGET 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
21470864 10.1016/j.bmcl.2011.03.025 HT-29 1
20833543 10.1016/j.bmcl.2010.08.106 PC-3 1
20833543 10.1016/j.bmcl.2010.08.106 SK-OV-3 1
18321701 10.1016/j.bmcl.2008.02.039 A549 1

Data from ChEMBL 36 via Core Engine