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Compound Detail

CHEMBL2181006

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COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NCc1ccc(Cl)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181006
Phase Preclinical
Structure Type MOL
InChI Key BRXVSTGTBNOVIZ-NRFANRHFSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

482.0
MW (Da)
5.18
ALogP
6
HBA
1
HBD
66.0
PSA (Ų)
0.50
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28ClNO5
MW 481.98
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 7.49
Ki 1 meas. best 9.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 Ki 9.9 9.9 0.1 1
DLD-1
CHEMBL614285
 IC50 7.49 7.49 32.6 1
Tubulin
CHEMBL2111354
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin Ki = 0.1268 nM 9.9 Binding affinity to pig brain tubulin 23176628
DLD-1 IC50 = 32.6 nM 7.49 Cytotoxicity against human DLD1 cells after 96 hrs by MTT assay 23176628
Tubulin IC50 = 1700.0 nM 5.77 Binding affinity to pig brain tubulin polymerization measured every 1 mins of 60... 23176628

Literature References

PubMed DOI Target Context # Activities
23176628 10.1021/jm301151t Tubulin 2
23176628 10.1021/jm301151t MDA-MB-231 1
23176628 10.1021/jm301151t HT-29 1
23176628 10.1021/jm301151t DLD-1 1

Data from ChEMBL 36 via Core Engine