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Compound Detail

CHEMBL217089

DOXAZOLIDINE
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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]2NCO[C@@H]2[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL217089
Name DOXAZOLIDINE
Phase Preclinical
Structure Type MOL
InChI Key DMROAWTZXCKQPT-PODHPLMESA-N
16
Targets
22
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

555.5
MW (Da)
0.63
ALogP
12
HBA
5
HBD
181.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29NO11
MW 555.54
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.66

Activity Summary

IC50 22 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 9.68 9.68 0.2 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.48 9.48 0.3 1
A-375
CHEMBL613859
 IC50 9.0 9.0 1.0 1
SHP77
CHEMBL612569
 IC50 8.7 8.7 2.0 1
SF-268
CHEMBL613977
 IC50 8.58 8.58 2.6 1
MCF7
CHEMBL387
 IC50 8.5 8.5 3.2 1
DU-145
CHEMBL613508
 IC50 8.5 8.5 3.2 1
NCI/ADR-RES
CHEMBL613829
 IC50 8.5 7.7067 3.2 3
MIA PaCa-2
CHEMBL614725
 IC50 8.5 7.0375 3.2 4
SK-HEP1
CHEMBL614912
 IC50 8.4 8.4 4.0 1
Vero
CHEMBL391
 IC50 8.2 8.15 6.3 2
PC-3
CHEMBL390
 IC50 8.0 8.0 10.0 1
HepG2
CHEMBL395
 IC50 8.0 8.0 10.0 1
BXPC-3
CHEMBL614530
 IC50 8.0 8.0 10.0 1
MDA-MB-435
CHEMBL614697
 IC50 8.0 8.0 10.0 1
H9c2
CHEMBL614576
 IC50 7.5 7.5 31.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 0.2089 nM 9.68 Growth inhibition of human NCIH460 cells after 48 hrs by MTT assay 17696516
NON-PROTEIN TARGET IC50 = 0.3311 nM 9.48 Growth inhibition of human HL60(TB) cells after 48 hrs by crystal violet assay 17696516
A-375 IC50 = 1.0 nM 9.0 Growth inhibition of human A375 cells after 3 hrs by MTT assay 17696516
SHP77 IC50 = 1.995 nM 8.7 Growth inhibition of human SHP77 cells after 3 hrs by MTT assay 17696516
SF-268 IC50 = 2.63 nM 8.58 Growth inhibition of human SF268 cells after 48 hrs by MTT assay 17696516
MCF7 IC50 = 3.162 nM 8.5 Growth inhibition of MCF7 cells by crystal violet assay after 3 hrs 17125253
NCI/ADR-RES IC50 = 3.162 nM 8.5 Growth inhibition of MCF7/Adr cells by crystal violet assay after 3 hrs 17125253
MIA PaCa-2 IC50 = 3.162 nM 8.5 Growth inhibition of human MiaPaCa2 cells after 3 hrs by MTT assay 17696516
DU-145 IC50 = 3.162 nM 8.5 Growth inhibition of human DU145 cells after 48 hrs by MTT assay 17696516
SK-HEP1 IC50 = 3.981 nM 8.4 Growth inhibition of SK-HEP-1 cells by crystal violet assay after 3 hrs 17125253
Vero IC50 = 6.31 nM 8.2 Cytotoxicity against Vero cells by MTT assay after 3 hrs 17125253
Vero IC50 = 7.943 nM 8.1 Cytotoxicity against Vero cells by MTT assay after 24 hrs 17125253
HepG2 IC50 = 10.0 nM 8.0 Growth inhibition of HepG2 cells by crystal violet assay after 3 hrs 17125253
PC-3 IC50 = 10.0 nM 8.0 Growth inhibition of human PC3 cells after 3 hrs by MTT assay 17696516
MDA-MB-435 IC50 = 10.0 nM 8.0 Growth inhibition of human MDA-MB-435 cells after 3 hrs by MTT assay 17696516
BXPC-3 IC50 = 10.0 nM 8.0 Growth inhibition of human BxPc3 cells after 3 hrs by MTT assay 17696516
MIA PaCa-2 IC50 = 19.95 nM 7.7 Cytotoxicity against doxorubicin-sensitive human MIA PaCa-2 cells assessed as in... 26881291
MIA PaCa-2 IC50 = 22.0 nM 7.66 Cytotoxicity against doxorubicin-sensitive human MIA PaCa-2 cells assessed as in... 26881291
H9c2 IC50 = 31.62 nM 7.5 Growth inhibition of rat H9c2(2-1) cells by MTT assay after 3 hrs 17125253
NCI/ADR-RES IC50 = 48.0 nM 7.32 Cytotoxicity against doxorubicin-resistant human NCI/ADR-RES cells assessed as i... 26881291

Literature References

PubMed DOI Target Context # Activities
26881291 10.1021/acs.jmedchem.5b01956 ADMET 4
17696516 10.1021/jm070569b HCT-116 4
26881291 10.1021/acs.jmedchem.5b01956 DNA 3
26881291 10.1021/acs.jmedchem.5b01956 MIA PaCa-2 3
17696516 10.1021/jm070569b NON-PROTEIN TARGET 3
17696516 10.1021/jm070569b HL60/MX2 2
17125253 10.1021/jm060597e Vero 2
26881291 10.1021/acs.jmedchem.5b01956 NCI/ADR-RES 2
17696516 10.1021/jm070569b MIA PaCa-2 1
17696516 10.1021/jm070569b DU-145 1
17696516 10.1021/jm070569b SF-268 1
17696516 10.1021/jm070569b NCI-H460 1
17696516 10.1021/jm070569b BXPC-3 1
17125253 10.1021/jm060597e MCF7 1
17696516 10.1021/jm070569b PC-3 1
17696516 10.1021/jm070569b A-375 1
17696516 10.1021/jm070569b SHP77 1
17125253 10.1021/jm060597e H9c2 1
17125253 10.1021/jm060597e HepG2 1
17125253 10.1021/jm060597e SK-HEP1 1

Data from ChEMBL 36 via Core Engine