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Compound Detail

CHEMBL3347392

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CC(C)=CCC[C@H](C)c1ccc(C)c2c1OCN(CC1CCNCC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347392
Phase Preclinical
Structure Type MOL
InChI Key VZPLMUMQRZOPJJ-SFHVURJKSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.6
MW (Da)
5.00
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H36N2O
MW 356.55
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.47

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.09 5.09 8100.0 1
MDA-MB-231
CHEMBL400
 IC50 5.09 4.96 8100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 8100.0 nM 5.09 Antimigratory activity against human MDA-MB-231 cells after 24 hrs by wound-heal... -
MCF7 IC50 = 8100.0 nM 5.09 Growth inhibition of human MCF7 cells after 72 hrs by MTT assay -
MDA-MB-231 IC50 = 14900.0 nM 4.83 Growth inhibition of human MDA-MB-231 cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C2MD20185B NON-PROTEIN TARGET 105
- 10.1039/C2MD20185B MDA-MB-231 12
- 10.1039/C2MD20185B MCF7 9
- 10.1039/C2MD20185B DU-145 8
- 10.1039/C2MD20185B SK-MEL-2 8
- 10.1039/C2MD20185B SK-MEL-28 8
- 10.1039/C2MD20185B SK-MEL-5 8
- 10.1039/C2MD20185B IGROV-1 8
- 10.1039/C2MD20185B 786-0 8
- 10.1039/C2MD20185B A498 8
- 10.1039/C2MD20185B ACHN 8
- 10.1039/C2MD20185B CAKI-1 8
- 10.1039/C2MD20185B RXF 393 8
- 10.1039/C2MD20185B SN12C 8
- 10.1039/C2MD20185B TK-10 8
- 10.1039/C2MD20185B BT-549 8
- 10.1039/C2MD20185B T47D 8
- 10.1039/C2MD20185B MDA-MB-468 8
- 10.1039/C2MD20185B SR 8
- 10.1039/C2MD20185B SF-268 8

Data from ChEMBL 36 via Core Engine