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Compound Detail

CHEMBL4569063

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CCCCCCCCCCCCN(CCO)Cc1nc(-c2ccccc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4569063
Phase Preclinical
Structure Type MOL
InChI Key AASUQZDZPHOIHP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

387.6
MW (Da)
5.45
ALogP
5
HBA
1
HBD
62.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H37N3O2
MW 387.57
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.35

Activity Summary

IC50 2 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CT26.WT
CHEMBL4513123
 IC50 4.07 4.07 84300.0 1
BHK-21
CHEMBL614527
 IC50 4.06 4.06 87300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CT26.WT IC50 = 84300.0 nM 4.07 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237
BHK-21 IC50 = 87300.0 nM 4.06 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237

Literature References

PubMed DOI Target Context # Activities
30654237 10.1016/j.ejmech.2019.01.001 CT26.WT 1
30654237 10.1016/j.ejmech.2019.01.001 4T1 1
30654237 10.1016/j.ejmech.2019.01.001 BHK-21 1
30654237 10.1016/j.ejmech.2019.01.001 Unchecked 1

Data from ChEMBL 36 via Core Engine