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Compound Detail

CHEMBL3347473

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CC(C)=CCC[C@H](C)c1ccc(C)c(CNCCO)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3347473
Phase Preclinical
Structure Type MOL
InChI Key BDAJGVRRMJVUJG-AWEZNQCLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.4
MW (Da)
3.63
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H29NO2
MW 291.44
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.27

Activity Summary

IC50 1 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.84 4.84 14400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 14400.0 nM 4.84 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 14
- 10.1039/C2MD20185B MDA-MB-231 5
- 10.1039/C2MD20185B MCF7 2
- 10.1039/C2MD20185B RXF 393 1
- 10.1039/C2MD20185B CCRF-CEM 1
- 10.1039/C2MD20185B MDA-MB-435 1
- 10.1039/C2MD20185B SK-MEL-2 1
- 10.1039/C2MD20185B SK-MEL-28 1
- 10.1039/C2MD20185B SK-MEL-5 1
- 10.1039/C2MD20185B IGROV-1 1
- 10.1039/C2MD20185B 786-0 1
- 10.1039/C2MD20185B A498 1
- 10.1039/C2MD20185B ACHN 1
- 10.1039/C2MD20185B CAKI-1 1
- 10.1039/C2MD20185B SF-268 1
- 10.1039/C2MD20185B SN12C 1
- 10.1039/C2MD20185B TK-10 1
- 10.1039/C2MD20185B T47D 1
- 10.1039/C2MD20185B MDA-MB-468 1
- 10.1039/C2MD20185B SR 1

Data from ChEMBL 36 via Core Engine