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Compound Detail

CHEMBL1097764

LUDARTIN
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C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097764
Name LUDARTIN
Phase Preclinical
Structure Type MOL
InChI Key QXJYIGSXUBOSID-JZEMPJKHSA-N
12
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

246.3
MW (Da)
2.37
ALogP
3
HBA
0
HBD
38.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H18O3
MW 246.31
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.78

Activity Summary

IC50 18 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aromatase
CHEMBL1978
 IC50 7.26 7.26 55.0 1
MCF7
CHEMBL387
 IC50 6.3 5.45 500.0 2
THP-1
CHEMBL614245
 IC50 5.51 5.51 3100.0 2
T98G
CHEMBL614775
 IC50 5.2 5.2 6300.0 1
B16-F10
CHEMBL612656
 IC50 5.18 5.18 6600.0 1
HCT-116
CHEMBL394
 IC50 5.16 5.16 6900.0 2
A549
CHEMBL392
 IC50 5.13 4.9533 7400.0 3
PC-3
CHEMBL390
 IC50 5.12 5.12 7500.0 2
A-431
CHEMBL614069
 IC50 4.72 4.72 19000.0 1
BHY
CHEMBL1075399
 IC50 4.6 4.6 25180.0 1
COLO 205
CHEMBL614561
 IC50 4.6 4.6 25180.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.6 4.6 25180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aromatase IC50 = 55.0 nM 7.26 Inhibition of human placental microsome CYP19 20413308
MCF7 IC50 = 500.0 nM 6.3 Cytotoxicity against human MCF7 cells assessed as growth inhibition by colorimet... 24484897
THP-1 IC50 = 3100.0 nM 5.51 Cytotoxicity against human THP1 cells assessed as cell growth inhibition after 4... 23886685
THP-1 IC50 = 3100.0 nM 5.51 Cytotoxicity against human THP1 cells assessed as growth inhibition by colorimet... 24484897
T98G IC50 = 6300.0 nM 5.2 Cytotoxicity against human T98G cells assessed as growth inhibition by colorimet... 24484897
B16-F10 IC50 = 6600.0 nM 5.18 Cytotoxicity against mouse B16F10 cells assessed as reduction in cell viability ... 31784199
HCT-116 IC50 = 6900.0 nM 5.16 Cytotoxicity against human HCT116 cells assessed as cell growth inhibition after... 23886685
HCT-116 IC50 = 6900.0 nM 5.16 Cytotoxicity against human HCT116 cells assessed as growth inhibition by colorim... 24484897
A549 IC50 = 7400.0 nM 5.13 Cytotoxicity against human A549 cells assessed as growth inhibition by colorimet... 24484897
A549 IC50 = 7400.0 nM 5.13 Cytotoxicity against human A549 cells assessed as cell growth inhibition after 4... 23886685
PC-3 IC50 = 7500.0 nM 5.12 Cytotoxicity against human PC3 cells assessed as cell growth inhibition after 48... 23886685
PC-3 IC50 = 7500.0 nM 5.12 Cytotoxicity against human PC3 cells assessed as growth inhibition by colorimetr... 24484897
A-431 IC50 = 19000.0 nM 4.72 Cytotoxicity against human A431 cells assessed as reduction in cell viability in... 31784199
MCF7 IC50 = 25180.0 nM 4.6 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31784199
BHY IC50 = 25180.0 nM 4.6 Antiproliferative activity against human BHY cells assessed as reduction in cell... 31784199
MIA PaCa-2 IC50 = 25180.0 nM 4.6 Antiproliferative activity against human MIAPaCa2 cells assessed as reduction in... 31784199
COLO 205 IC50 = 25180.0 nM 4.6 Antiproliferative activity against human COLO205 cells assessed as reduction in ... 31784199
A549 IC50 = 25180.0 nM 4.6 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31784199

Literature References

PubMed DOI Target Context # Activities
23886685 10.1016/j.bmcl.2013.06.068 THP-1 2
23886685 10.1016/j.bmcl.2013.06.068 HCT-116 2
23886685 10.1016/j.bmcl.2013.06.068 PC-3 2
23886685 10.1016/j.bmcl.2013.06.068 A549 2
24484897 10.1016/j.bmcl.2014.01.018 MCF7 2
24484897 10.1016/j.bmcl.2014.01.018 HCT-116 2
24484897 10.1016/j.bmcl.2014.01.018 PC-3 2
24484897 10.1016/j.bmcl.2014.01.018 A549 2
24484897 10.1016/j.bmcl.2014.01.018 T98G 2
31784199 10.1016/j.bmc.2019.115180 A-431 1
1619619 10.1021/jm00091a013 Rattus norvegicus 1
31784199 10.1016/j.bmc.2019.115180 B16-F10 1
31784199 10.1016/j.bmc.2019.115180 A549 1
31784199 10.1016/j.bmc.2019.115180 COLO 205 1
31784199 10.1016/j.bmc.2019.115180 MIA PaCa-2 1
31784199 10.1016/j.bmc.2019.115180 BHY 1
31784199 10.1016/j.bmc.2019.115180 MCF7 1
24484897 10.1016/j.bmcl.2014.01.018 THP-1 1
20413308 10.1016/j.bmcl.2010.03.113 Aromatase 1
2095374 10.1021/np50070a004 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine