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Compound Detail

CHEMBL4586733

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CCCCCCCCN1CCN(Cc2nc(-c3ccccc3)no2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4586733
Phase Preclinical
Structure Type MOL
InChI Key XDWDIWZHIBVUCG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.5
MW (Da)
4.21
ALogP
5
HBA
0
HBD
45.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32N4O
MW 356.51
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
4T1
CHEMBL612589
 IC50 4.92 4.92 12000.0 1
BHK-21
CHEMBL614527
 IC50 4.25 4.25 56300.0 1
CT26.WT
CHEMBL4513123
 IC50 4.16 4.16 69700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
4T1 IC50 = 12000.0 nM 4.92 Cytotoxicity against mouse 4T1 cells after 72 hrs by MTT assay 30654237
BHK-21 IC50 = 56300.0 nM 4.25 Cytotoxicity against BHK21 cells after 72 hrs by MTT assay 30654237
CT26.WT IC50 = 69700.0 nM 4.16 Cytotoxicity against mouse CT26.WT cells after 72 hrs by MTT assay 30654237

Literature References

PubMed DOI Target Context # Activities
30654237 10.1016/j.ejmech.2019.01.001 Unchecked 2
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

Data from ChEMBL 36 via Core Engine