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Compound Detail

CHEMBL4442698

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Cc1cc(N(C)c2ccc3c(c2)OCCO3)c2ccccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4442698
Phase Preclinical
Structure Type MOL
InChI Key WODNUXMUARHYJR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
4.08
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O2
MW 306.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -1.01

Activity Summary

IC50 2 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.68 7.68 20.7 1
Unchecked
CHEMBL612545
 IC50 5.39 5.39 4080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 20.7 nM 7.68 Cytotoxicity against human HCT116 cells assessed as reduction in cell growth mea... 30818177
Unchecked IC50 = 4080.0 nM 5.39 Inhibition of sheep brain tubulin polymerization in presence of GTP by DAPI base... 30818177

Literature References

PubMed DOI Target Context # Activities
30818177 10.1016/j.ejmech.2019.02.038 HCT-116 1
30818177 10.1016/j.ejmech.2019.02.038 Unchecked 1

Data from ChEMBL 36 via Core Engine