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Compound Detail

CHEMBL2373359

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C/C(=C\c1cc(C)ccn1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2373359
Phase Preclinical
Structure Type MOL
InChI Key ZCVJVZMYTBDEEI-DPVOWAMBSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
4.42
ALogP
7
HBA
2
HBD
109.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H43NO6
MW 501.66
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness 2.12

Activity Summary

IC50 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1A9/ptx-22
CHEMBL613858
 IC50 10.0 10.0 0.1 2
1A9
CHEMBL614075
 IC50 10.0 10.0 0.1 2
1A9/ptx-10
CHEMBL614509
 IC50 9.44 9.44 0.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1A9 IC50 = 0.1 nM 10.0 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-22 IC50 = 0.1 nM 10.0 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9 IC50 = 0.1 nM 10.0 Inhibitory concentration against ovarian carcinoma 1A9 cell growth 16134928
1A9/ptx-22 IC50 = 0.1 nM 10.0 Inhibitory concentration against beta-tubulin mutant 1A9PTX22 cell line 16134928
1A9/ptx-10 IC50 = 0.36 nM 9.44 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928
1A9/ptx-10 IC50 = 0.36 nM 9.44 Inhibitory concentration against beta-tubulin mutant 1A9PTX10 cell growth 16134928

Literature References

PubMed DOI Target Context # Activities
16134928 10.1021/jm050524f 1A9 2
16134928 10.1021/jm050524f 1A9/ptx-10 2
16134928 10.1021/jm050524f 1A9/ptx-22 2
16134928 10.1021/jm050524f Tubulin beta-4B chain 1

Data from ChEMBL 36 via Core Engine