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Compound Detail

CHEMBL1080

2-DESMETHYLCOLCHICIN
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COc1cc2c(c(OC)c1O)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080
Name 2-DESMETHYLCOLCHICIN
Phase Preclinical
Structure Type MOL
InChI Key DPOVAJCRYIUTBD-HNNXBMFYSA-N
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

385.4
MW (Da)
2.57
ALogP
6
HBA
2
HBD
94.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6
MW 385.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.07

Activity Summary

IC50 3 meas. best 6.58
EC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.58 6.58 260.0 1
H9
CHEMBL614806
 EC50 6.58 6.58 260.0 1
Unchecked
CHEMBL612545
 IC50 5.43 5.43 3700.0 1
Tubulin beta-1 chain
CHEMBL1915
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 EC50 = 260.0 nM 6.58 Cytotoxicity against human H9 cells 1919593
Human immunodeficiency virus 1 IC50 = 260.0 nM 6.58 Antiviral activity against HIV1 HTLV-3B in human H9 cells after 3 days by p24 an... 1919593
Unchecked IC50 = 3700.0 nM 5.43 Inhibition of bovine brain tubulin polymerization 2095370
Tubulin beta-1 chain IC50 = 4800.0 nM 5.32 Inhibitory concentration against tubulin assembly 15582446

Literature References

PubMed DOI Target Context # Activities
32372642 10.1021/acs.jnatprod.9b00880 Unchecked 5
15582446 10.1016/j.bmcl.2004.07.098 ADMET 3
37421889 10.1016/j.ejmech.2023.115609 Leishmania major 2
7265112 10.1021/jm00135a005 Mus musculus 2
17350834 10.1016/j.bmcl.2007.02.051 MCF7 1
2095370 10.1021/np50070a044 Unchecked 1
1919593 10.1021/np50074a052 H9 1
1919593 10.1021/np50074a052 Human immunodeficiency virus 1 1
17350834 10.1016/j.bmcl.2007.02.051 NON-PROTEIN TARGET 1
17350834 10.1016/j.bmcl.2007.02.051 KB 1
17350834 10.1016/j.bmcl.2007.02.051 DU-145 1
17350834 10.1016/j.bmcl.2007.02.051 PC-3 1
17350834 10.1016/j.bmcl.2007.02.051 LNCaP 1
3560165 10.1021/jm00387a028 Tubulin beta chain 1
17350834 10.1016/j.bmcl.2007.02.051 A549 1
17350834 10.1016/j.bmcl.2007.02.051 1A9 1
17350834 10.1016/j.bmcl.2007.02.051 MRC5 1
15582446 10.1016/j.bmcl.2004.07.098 Tubulin beta-1 chain 1
15582446 10.1016/j.bmcl.2004.07.098 KB 3-1 1
7265112 10.1021/jm00135a005 Tubulin 1

Data from ChEMBL 36 via Core Engine