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Compound Detail

CHEMBL36255

COMBRETASTATIN A-1
Phase I
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Phase I
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)c(O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL36255
Name COMBRETASTATIN A-1
Phase Phase I
Structure Type MOL
InChI Key YUSYSJSHVJULID-WAYWQWQTSA-N

Known Names

Combretastatin a-1 Combretastatin a1 NSC-600032 OXI4500
9
Targets
15
Activities
1
Assay Types
2
PK Parameters
20
Publications
4
Known Names
1
Indications

Molecular Properties

332.4
MW (Da)
3.30
ALogP
6
HBA
2
HBD
77.4
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -stat-

Extended Properties

Molecular Formula C18H20O6
MW 332.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.65

Indications

Neoplasm Metastasis

Activity Summary

IC50 15 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 9.2 9.2 0.6 1
HUVEC
CHEMBL613979
 IC50 8.59 8.49 2.6 2
L1210
CHEMBL386
 IC50 6.22 6.22 600.0 1
HT-29
CHEMBL384
 IC50 6.05 6.05 900.0 1
Tubulin alpha chain
CHEMBL3658
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.71 1100.0 6
NCI-H460
CHEMBL396
 IC50 5.75 5.75 1800.0 1
Tubulin
CHEMBL2111354
 IC50 5.46 5.46 3500.0 1
MCF7
CHEMBL387
 IC50 4.12 4.12 75900.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 - hr -
T1/2 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 0.63 nM 9.2 Inhibitory activity against GHRH-stimulated GH release from monolayer cultures o... 12617894
HUVEC IC50 = 2.6 nM 8.59 Antivascular activity against HUVEC cells assessed as cell growth inhibition aft... 22304851
HUVEC IC50 = 4.1 nM 8.39 Antivascular activity against HUVEC cells assessed as cell growth inhibition aft... 22304851
L1210 IC50 = 600.0 nM 6.22 Cytotoxicity against mouse L1210 cells after 24 hrs 3404149
HT-29 IC50 = 900.0 nM 6.05 Cytotoxicity against human HT-29 cells by alamar blue assay 22137934
Tubulin alpha chain IC50 = 1100.0 nM 5.96 Inhibition of tubulin polymerization 10893310
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of bovine tubulin polymerization 10924176
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of bovine brain tubulin assembly after 20 mins 20496923
NCI-H460 IC50 = 1800.0 nM 5.75 Cytotoxicity against human NCI-H460 cells by alamar blue assay 22137934
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of calf tubulin polymerization 18303849
Unchecked IC50 = 1900.0 nM 5.72 Inhibition of tubulin polymerization in bovine brain after 20 mins by spectropho... 21718055
Unchecked IC50 = 3200.0 nM 5.5 Inhibition of angiogenesis in endothelial cells assessed as inhibition of tube f... 22137934
Tubulin IC50 = 3500.0 nM 5.46 Inhibition of porcine brain tubulin polymerization after 60 mins 22137934
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of microtubule assembly after 15 mins 3404149
MCF7 IC50 = 75900.0 nM 4.12 Cytotoxicity against human MCF7 cells by alamar blue assay 22137934

Literature References

PubMed DOI Target Context # Activities
10785413 10.1021/np9904410 Saccharomyces cerevisiae 6
3404149 10.1021/np50057a011 Unchecked 3
20363626 10.1016/j.bmcl.2010.03.066 Saccharomyces cerevisiae 3
10924176 10.1021/np0000623 Unchecked 3
32196334 10.1021/acs.jnatprod.9b00773 Tubulin 2
3404149 10.1021/np50057a011 L1210 2
3598594 10.1021/np50049a016 Unchecked 2
32196334 10.1021/acs.jnatprod.9b00773 A549 2
10893310 10.1021/jm000045a Tubulin alpha chain 2
23772309 10.1039/c2md00318j Tubulin 2
9392877 10.1021/np970069t Platelet 2
22304851 10.1016/j.bmc.2012.01.010 HUVEC 2
12617894 10.1016/s0960-894x(03)00016-7 Rattus norvegicus 2
3598594 10.1021/np50049a016 P388 2
10785413 10.1021/np9904410 DNA topoisomerase 1 2
12617894 10.1016/s0960-894x(03)00016-7 ADMET 1
18303849 10.1021/np070377j BXPC-3 1
18303849 10.1021/np070377j Unchecked 1
10893310 10.1021/jm000045a KM-20L2 1
10893310 10.1021/jm000045a NCI-H460 1

Data from ChEMBL 36 via Core Engine