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Compound Detail

CHEMBL4455026

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CCCCCCCCn1c2cc(OC)ccc2c2ccnc(C)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455026
Phase Preclinical
Structure Type MOL
InChI Key XITGDZMZRHHFTA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

324.5
MW (Da)
5.87
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.48
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O
MW 324.47
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.09

Activity Summary

IC50 3 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.32 5.32 4770.0 1
SGC-7901
CHEMBL614909
 IC50 5.17 5.17 6680.0 1
SMMC-7721
CHEMBL613831
 IC50 5.16 5.16 6950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4770.0 nM 5.32 Cytotoxicity against human A549 cells assessed as inhibition of cell growth afte... 27397495
SGC-7901 IC50 = 6680.0 nM 5.17 Cytotoxicity against human SGC7901 cells assessed as inhibition of cell growth a... 27397495
SMMC-7721 IC50 = 6950.0 nM 5.16 Cytotoxicity against human SMMC7721 cells assessed as inhibition of cell growth ... 27397495

Literature References

PubMed DOI Target Context # Activities
27397495 10.1016/j.bmcl.2016.06.087 MCF7 1
27397495 10.1016/j.bmcl.2016.06.087 SGC-7901 1
27397495 10.1016/j.bmcl.2016.06.087 SMMC-7721 1
27397495 10.1016/j.bmcl.2016.06.087 A549 1

Data from ChEMBL 36 via Core Engine