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Compound Detail

CHEMBL1809080

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C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3cccc(N=[N+]=[N-])c3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(=O)CC)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1809080
Phase Preclinical
Structure Type MOL
InChI Key KWLSJYKREQOPFS-YWLDJIHJSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

887.0
MW (Da)
4.72
ALogP
15
HBA
4
HBD
270.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C46H54N4O14
MW 886.95
Aromatic Rings 2
Heavy Atoms 64
NP-Likeness 1.98

Activity Summary

IC50 10 meas. best 8.72
Kd 2 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.96 7.63 1.1 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.72 8.212 1.9 5
1A9
CHEMBL614075
 IC50 8.64 8.64 2.3 1
A2780
CHEMBL614004
 IC50 8.57 8.57 2.7 2
HeLa
CHEMBL399
 IC50 8.49 8.24 3.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 1.1 nM 8.96 Binding affinity to microtubule after 30 mins by epothilone-B competition bindin... 21764308
NON-PROTEIN TARGET IC50 = 1.9 nM 8.72 Cytotoxicity against human 1A9PTX22 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 2.0 nM 8.7 Cytotoxicity against human 1A9/A8 cells by MTT assay 25047938
1A9 IC50 = 2.3 nM 8.64 Cytotoxicity against human 1A9 cells by MTT assay 25047938
A2780 IC50 = 2.7 nM 8.57 Cytotoxicity against human A2780 cells after 48 hrs by MTT assay 21764308
A2780 IC50 = 2.7 nM 8.57 Cytotoxicity against human A2780 cells by MTT assay 25047938
HeLa IC50 = 3.2 nM 8.49 Cytotoxicity against human HeLa cells by MTT assay 25047938
HeLa IC50 = 10.25 nM 7.99 Cytotoxicity against human HeLa cells transfected with wild-type tubulin beta3 b... 25047938
NON-PROTEIN TARGET IC50 = 11.6 nM 7.94 Cytotoxicity against human 1A9PTX10 cells by MTT assay 25047938
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against multidrug-resistant human A2780AD cells overexpressing p-gp... 21764308
NON-PROTEIN TARGET IC50 = 14.0 nM 7.85 Cytotoxicity against human A2780AD cells by MTT assay 25047938
Unchecked Kd = 498.0 nM 6.3 Binding affinity to purified p-glycoprotein by fluorescence quenching assay 21764308

Literature References

PubMed DOI Target Context # Activities
25047938 10.1016/j.bmc.2014.05.048 Unchecked 10
25047938 10.1016/j.bmc.2014.05.048 NON-PROTEIN TARGET 5
25047938 10.1016/j.bmc.2014.05.048 1A9 4
21764308 10.1016/j.bmcl.2011.06.034 Caco-2 3
25047938 10.1016/j.bmc.2014.05.048 HeLa 3
21764308 10.1016/j.bmcl.2011.06.034 Unchecked 2
21764308 10.1016/j.bmcl.2011.06.034 A2780 2
25047938 10.1016/j.bmc.2014.05.048 MCF7 2
21764308 10.1016/j.bmcl.2011.06.034 NON-PROTEIN TARGET 1
25047938 10.1016/j.bmc.2014.05.048 A2780 1
25047938 10.1016/j.bmc.2014.05.048 Tubulin 1

Data from ChEMBL 36 via Core Engine