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Compound Detail

CHEMBL572284

OMBRABULIN
🧪 Phase III
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🧪 Phase III
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL572284
Name OMBRABULIN
Phase Phase III
Structure Type MOL
InChI Key IXWNTLSTOZFSCM-YVACAVLKSA-N

Known Names

AC7700 AVE-8062 Ave8062 Ombrabulin Ombrabulina Ombrabuline
4
Targets
4
Activities
1
Assay Types
1
PK Parameters
10
Publications
6
Known Names
4
Indications
1
Mechanisms

Molecular Properties

402.4
MW (Da)
2.15
ALogP
7
HBA
3
HBD
112.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -bulin

Extended Properties

Molecular Formula C21H26N2O6
MW 402.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.16

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Tubulin inhibitor INHIBITOR Tubulin ✓ ✓

Indications

Sarcoma Carcinoma, Non-Small-Cell Lung Ovarian Neoplasms Neoplasms

Activity Summary

IC50 4 meas. best 9.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 9.14 9.14 0.7 1
MCF7
CHEMBL387
 IC50 8.51 8.51 3.1 1
Colon 26
CHEMBL614466
 IC50 7.57 7.57 27.2 1
Tubulin
CHEMBL2094134
 IC50 4.85 4.85 14000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 0.72 nM 9.14 Cytotoxicity against human HeLa cells by MTT assay 19879758
MCF7 IC50 = 3.1 nM 8.51 Cytotoxicity against human MCF7 cells by MTT assay 19879758
Colon 26 IC50 = 27.2 nM 7.57 Antiproliferative activity against mouse Colon 26 cells assessed as inhibition o... 23454513
Tubulin IC50 = 14000.0 nM 4.85 Inhibition of bovine brain tubulin polymerization preincubated for 15 mins by sp... 26852340

Literature References

PubMed DOI Target Context # Activities
26852340 10.1016/j.bmc.2016.01.007 Tubulin 3
23454513 10.1016/j.ejmech.2013.01.016 Plasma 2
26852340 10.1016/j.bmc.2016.01.007 NON-PROTEIN TARGET 2
26852340 10.1016/j.bmc.2016.01.007 Leucine aminopeptidase 2
19879758 10.1016/j.bmcl.2009.10.064 HeLa 1
19879758 10.1016/j.bmcl.2009.10.064 MCF7 1
23454513 10.1016/j.ejmech.2013.01.016 Colon 26 1
- 10.6019/CHEMBL3301361 No relevant target 1
26852340 10.1016/j.bmc.2016.01.007 NCI-H460 1
27348355 10.1021/acs.jmedchem.6b00463 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine