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Compound Detail

CHEMBL465820

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CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@@H]2O)[C@H]3C1)OCO5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465820
Phase Preclinical
Structure Type MOL
InChI Key ZSTPNQLNQBRLQF-UAQFGPKRSA-N
17
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
0.68
ALogP
6
HBA
2
HBD
71.4
PSA (Ų)
0.74
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 C17H19NO5
MW 317.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 2.64

Activity Summary

IC50 17 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 6.52 6.52 300.0 1
SAOS-2
CHEMBL614894
 IC50 6.52 6.52 300.0 1
NHDF
CHEMBL614200
 IC50 6.52 6.52 300.0 1
MOLT-4
CHEMBL614177
 IC50 6.52 6.52 300.0 1
PANC-1
CHEMBL614139
 IC50 6.52 6.52 300.0 1
BT-549
CHEMBL614072
 IC50 6.52 6.52 300.0 1
A2780
CHEMBL614004
 IC50 6.52 6.52 300.0 1
AGS
CHEMBL613860
 IC50 6.52 6.52 300.0 1
SK-BR-3
CHEMBL613834
 IC50 6.52 6.52 300.0 1
HL-60
CHEMBL383
 IC50 6.52 6.52 300.0 1
NCI-H1299
CHEMBL612255
 IC50 6.52 6.52 300.0 1
COLO 201
CHEMBL4523567
 IC50 6.52 6.52 300.0 1
MDA-MB-231
CHEMBL400
 IC50 6.52 6.52 300.0 1
Jurkat
CHEMBL397
 IC50 6.52 6.52 300.0 1
A549
CHEMBL392
 IC50 6.52 6.52 300.0 1
MCF7
CHEMBL387
 IC50 6.52 6.52 300.0 1
HT-29
CHEMBL384
 IC50 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
AGS IC50 = 300.0 nM 6.52 Cytotoxicity against human AGS cells assessed as cell growth inhibition incubate... 34536668
NHDF IC50 = 300.0 nM 6.52 Cytotoxicity against human NHDF cells assessed as cell growth inhibition incubat... 34536668
SK-BR-3 IC50 = 300.0 nM 6.52 Cytotoxicity against human SK-BR-3 cells assessed as cell growth inhibition incu... 34536668
SAOS-2 IC50 = 300.0 nM 6.52 Cytotoxicity against human SAOS-2 cells assessed as cell growth inhibition incub... 34536668
MDA-MB-231 IC50 = 300.0 nM 6.52 Cytotoxicity against human MDA-MB-231 cells assessed as cell growth inhibition i... 34536668
MCF7 IC50 = 300.0 nM 6.52 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition incubat... 34536668
BT-549 IC50 = 300.0 nM 6.52 Cytotoxicity against human BT-549 cells assessed as cell growth inhibition incub... 34536668
A2780 IC50 = 300.0 nM 6.52 Cytotoxicity against human A2780 cells assessed as cell growth inhibition incuba... 34536668
PANC-1 IC50 = 300.0 nM 6.52 Cytotoxicity against human PANC-1 cells assessed as cell growth inhibition incub... 34536668
HL-60 IC50 = 300.0 nM 6.52 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 34536668
SW480 IC50 = 300.0 nM 6.52 Cytotoxicity against human SW480 cells assessed as cell growth inhibition incuba... 34536668
HT-29 IC50 = 300.0 nM 6.52 Cytotoxicity against human HT-29 cells assessed as cell growth inhibition incuba... 34536668
COLO 201 IC50 = 300.0 nM 6.52 Cytotoxicity against human COLO201 cells assessed as cell growth inhibition incu... 34536668
NCI-H1299 IC50 = 300.0 nM 6.52 Cytotoxicity against human NCI-H1299 cells assessed as cell growth inhibition in... 34536668
A549 IC50 = 300.0 nM 6.52 Cytotoxicity against human A549 cells assessed as cell growth inhibition incubat... 34536668
MOLT-4 IC50 = 300.0 nM 6.52 Cytotoxicity against human MOLT-4 cells assessed as cell growth inhibition incub... 34536668
Jurkat IC50 = 300.0 nM 6.52 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition incub... 34536668

Literature References

PubMed DOI Target Context # Activities
39229678 10.1021/acs.jnatprod.4c00825 ADMET 6
39229678 10.1021/acs.jnatprod.4c00825 Unchecked 3
8229020 10.1021/np50098a030 NON-PROTEIN TARGET 2
8229020 10.1021/np50098a030 ZR-75-1 1
34536668 10.1016/j.ejmech.2021.113839 NCI-H1299 1
34536668 10.1016/j.ejmech.2021.113839 A549 1
34536668 10.1016/j.ejmech.2021.113839 MOLT-4 1
34536668 10.1016/j.ejmech.2021.113839 Jurkat 1
34536668 10.1016/j.ejmech.2021.113839 HL-60 1
31515186 10.1016/j.bmcl.2019.126642 Trypanosoma cruzi 1
31515186 10.1016/j.bmcl.2019.126642 Trypanosoma brucei rhodesiense 1
8229020 10.1021/np50098a030 P388 1
17822295 10.1021/np0702077 Tobacco mosaic virus 1
8229020 10.1021/np50098a030 SK-MEL-2 1
8229020 10.1021/np50098a030 Lu1 1
8229020 10.1021/np50098a030 LNCaP 1
8229020 10.1021/np50098a030 KB 1
8229020 10.1021/np50098a030 HT 1
8229020 10.1021/np50098a030 Col2 1
8229020 10.1021/np50098a030 A-431 1

Data from ChEMBL 36 via Core Engine