Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL488040

14-DEOXYCOLEON U
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488040
Name 14-DEOXYCOLEON U
Phase Preclinical
Structure Type MOL
InChI Key QDFALZMZLBCVCD-HXUWFJFHSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

330.4
MW (Da)
4.70
ALogP
4
HBA
3
HBD
77.8
PSA (Ų)
0.65
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 C20H26O4
MW 330.42
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 2.05

Activity Summary

IC50 6 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.25 5.25 5600.0 1
HL-60
CHEMBL383
 IC50 5.21 5.21 6200.0 1
A549
CHEMBL392
 IC50 5.08 5.08 8400.0 1
SMMC-7721
CHEMBL613831
 IC50 5.04 5.04 9200.0 1
Leishmania amazonensis
CHEMBL612877
 IC50 4.89 4.89 13000.0 1
HT-29
CHEMBL384
 IC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 5600.0 nM 5.25 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... 33978415
HL-60 IC50 = 6200.0 nM 5.21 Cytotoxicity against human HL60 cells assessed as reduction in cell viability af... 33978415
A549 IC50 = 8400.0 nM 5.08 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 33978415
SMMC-7721 IC50 = 9200.0 nM 5.04 Cytotoxicity against human SMMC-7721 cells assessed as reduction in cell viabili... 33978415
Leishmania amazonensis IC50 = 13000.0 nM 4.89 Antileishmanial activity against transgenic Leishmania amazonensis amastigotes i... 26905523
HT-29 IC50 = 13300.0 nM 4.88 Cytotoxicity against human HT-29 cells after 72 hrs by SRB assay 26905523

Literature References

PubMed DOI Target Context # Activities
18549276 10.1021/np8002063 A549 5
18549276 10.1021/np8002063 HL-60 5
15969497 10.1021/jf058045c Spodoptera littoralis 4
15969497 10.1021/jf058045c Leptinotarsa decemlineata 2
24210499 10.1016/j.bmcl.2013.10.040 NON-PROTEIN TARGET 2
26905523 10.1021/acs.jnatprod.5b01131 Unchecked 2
25958242 10.1016/j.bmcl.2015.04.048 Staphylococcus aureus 2
25958242 10.1016/j.bmcl.2015.04.048 Staphylococcus epidermidis 2
25958242 10.1016/j.bmcl.2015.04.048 Enterococcus faecalis 2
25958242 10.1016/j.bmcl.2015.04.048 Micrococcus luteus 2
33978415 10.1021/acs.jnatprod.0c01180 BEAS-2B 1
33978415 10.1021/acs.jnatprod.0c01180 MCF7 1
26905523 10.1021/acs.jnatprod.5b01131 Leishmania amazonensis 1
26905523 10.1021/acs.jnatprod.5b01131 HT-29 1
26905523 10.1021/acs.jnatprod.5b01131 Leishmania donovani 1
24210499 10.1016/j.bmcl.2013.10.040 A549 1
24210499 10.1016/j.bmcl.2013.10.040 PC-3 1
24210499 10.1016/j.bmcl.2013.10.040 HL-60 1
24210499 10.1016/j.bmcl.2013.10.040 MDA-MB-231 1
24210499 10.1016/j.bmcl.2013.10.040 MRC5 1

Data from ChEMBL 36 via Core Engine