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Compound Detail

CHEMBL3347591

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CCCCCCCC(c1c[nH]c2ccc(C#N)cc12)c1c[nH]c2ccc(C#N)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347591
Phase Preclinical
Structure Type MOL
InChI Key CZYKKPCLVZPGSX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
6.88
ALogP
2
HBA
2
HBD
79.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N4
MW 394.52
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.6 5.6 2500.0 1
HeLa
CHEMBL399
 IC50 5.16 5.16 7000.0 1
A549
CHEMBL392
 IC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 2500.0 nM 5.6 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 48 hrs... -
HeLa IC50 = 7000.0 nM 5.16 Cytotoxicity against human HeLa cells assessed as growth inhibition after 48 hrs... -
A549 IC50 = 26000.0 nM 4.58 Cytotoxicity against human A549 cells assessed as growth inhibition after 48 hrs... -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20098H MCF7 1
- 10.1039/C2MD20098H HeLa 1
- 10.1039/C2MD20098H A549 1

Data from ChEMBL 36 via Core Engine