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Compound Detail

CHEMBL182319

TALTOBULIN
🧪 Phase II
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🧪 Phase II
CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL182319
Name TALTOBULIN
Phase Phase II
Structure Type MOL
InChI Key CNTMOLDWXSVYKD-PSRNMDMQSA-N

Known Names

HTI-286 Taltobulin Taltobulina Taltobuline
10
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

473.7
MW (Da)
3.60
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -bulin
USAN Year 2000

Extended Properties

Molecular Formula C27H43N3O4
MW 473.66
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.50

Activity Summary

IC50 26 meas. best 10.52
Kd 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9
CHEMBL614075
 IC50 10.52 9.9133 0.0 3
MCF7
CHEMBL387
 IC50 10.1 9.99 0.1 3
Unchecked
CHEMBL612545
 IC50 9.15 7.1033 0.7 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 9.02 8.73 1.0 3
KB 3-1
CHEMBL614590
 IC50 9.02 8.2167 1.0 6
LOX IMVI
CHEMBL614096
 IC50 8.85 8.85 1.4 1
KB
CHEMBL398
 IC50 8.64 7.956 2.3 5
HCT-15
CHEMBL612263
 IC50 8.38 8.38 4.2 1
NCI-H1299
CHEMBL612255
 IC50 8.17 8.17 6.8 1
Tubulin beta-1 chain
CHEMBL1915
 Kd 6.58 6.58 260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 0.03 nM 10.52 Cytotoxicity against human 1A9 cells 18314944
MCF7 IC50 = 0.08 nM 10.1 Cytotoxicity activity against human MCF7 cells expressing p53 mutant by MTT assa... 12608848
MCF7 IC50 = 0.09 nM 10.05 Antimitotic activity against human MCF7 cells expressing p53 mutant by MTT assay 12608848
MCF7 IC50 = 0.15 nM 9.82 Antiproliferative activity against human MCF7 cells after 4 days by SRB assay 19102699
1A9 IC50 = 0.2 nM 9.7 Antiproliferative activity against human 1A9 cells after 4 days by SRB assay 19102699
1A9 IC50 = 0.3 nM 9.52 Antiproliferative activity against human 1A9 cells 18411048
Unchecked IC50 = 0.7 nM 9.15 Inhibition of rat brain tubulin polymerization 18411048
KB 3-1 IC50 = 0.96 nM 9.02 Compound was tested for cytotoxicity against paclitaxel sensitive KB-3-1 cell li... 15261301
NON-PROTEIN TARGET IC50 = 0.96 nM 9.02 Concentration required to inhibit tumor cell growth in KB-3-1 cells 15341492
KB 3-1 IC50 = 1.0 nM 9.0 Concentration required to kill human epidermoid KB-3-1 cell lines containing ver... 15454219
LOX IMVI IC50 = 1.4 nM 8.85 Inhibitory concentration against Lox melanoma cells 15341492
NON-PROTEIN TARGET IC50 = 1.8 nM 8.74 Inhibitory concentration against KM20 cells was evaluated 15341492
KB 3-1 IC50 = 2.0 nM 8.7 Compound was tested for the cytotoxicity against KB-3-1 cell line; value ranges ... 15261296
KB IC50 = 2.3 nM 8.64 Compound was tested for cytotoxicity against paclitaxel resistant KB-8-5 cell li... 15261301
KB IC50 = 2.3 nM 8.64 Concentration required to inhibit tumor cell growth in KB-8-5 cells 15341492
KB 3-1 IC50 = 2.4 nM 8.62 Concentration required to kill human epidermoid KB85 cell lines containing moder... 15454219
NON-PROTEIN TARGET IC50 = 3.7 nM 8.43 Inhibitory concentration against S1 cells was evaluated 15341492
HCT-15 IC50 = 4.2 nM 8.38 Inhibitory concentration against HCT-15 cells was evaluated 15341492
KB IC50 = 5.0 nM 8.3 Compound was tested for the cytotoxicity against KB-8-5 cell line expressing P-g... 15261296
NCI-H1299 IC50 = 6.8 nM 8.17 Inhibitory concentration against NCI-H1299 cells was evaluated 15341492

Literature References

PubMed DOI Target Context # Activities
15454219 10.1016/j.bmcl.2004.08.024 Mus musculus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
15341492 10.1021/jm040056u NON-PROTEIN TARGET 3
15341492 10.1021/jm040056u Tubulin beta-1 chain 2
12608848 10.1021/np020375t MCF7 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
15341492 10.1021/jm040056u KB 2
15341492 10.1021/jm040056u Rattus norvegicus 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
15454219 10.1016/j.bmcl.2004.08.024 KB 3-1 2
15261301 10.1016/j.bmcl.2004.05.005 KB 3-1 2
15261296 10.1016/j.bmcl.2004.05.077 KB 3-1 2
15454219 10.1016/j.bmcl.2004.08.024 Bos taurus 1
15261296 10.1016/j.bmcl.2004.05.077 Beta tubulin 1
15261301 10.1016/j.bmcl.2004.05.005 KB 1
15341492 10.1021/jm040056u LOX IMVI 1
15341492 10.1021/jm040056u NCI-H1299 1
15261301 10.1016/j.bmcl.2004.05.005 Beta tubulin 1
18314944 10.1021/jm701321p 1A9 1
18314944 10.1021/jm701321p Unchecked 1

Data from ChEMBL 36 via Core Engine