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Compound Detail

CHEMBL2181003

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

Basic Information

ChEMBL ID CHEMBL2181003
Phase Preclinical
Structure Type MOL
InChI Key UWIWXAQIECQOSK-NRFANRHFSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
4.43
ALogP
8
HBA
1
HBD
109.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O7
MW 492.53
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.16

Activity Summary

IC50 1 meas. best 5.7
Ki 1 meas. best 10.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 Ki 10.23 10.23 0.1 1
Tubulin
CHEMBL2111354
 IC50 5.7 5.7 1990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin Ki = 0.05848 nM 10.23 Binding affinity to pig brain tubulin 23176628
Tubulin IC50 = 1990.0 nM 5.7 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

Data from ChEMBL 36 via Core Engine