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Compound Detail

CHEMBL3327356

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O=C(/C=C/c1cc(O)c(O)c(Br)c1)NC12CC3CC(CC(C3)C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3327356
Phase Preclinical
Structure Type MOL
InChI Key SFMVMPXRLULXGB-OWOJBTEDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

392.3
MW (Da)
3.96
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22BrNO3
MW 392.29
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.48 4.48 33230.0 1
BeWo
CHEMBL614525
 IC50 4.22 4.22 60850.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 33230.0 nM 4.48 Antitumor activity against human HeLa cells assessed as inhibition of cell growt... 25160837
BeWo IC50 = 60850.0 nM 4.22 Antitumor activity against human Bewo cells assessed as inhibition of cell growt... 25160837

Literature References

PubMed DOI Target Context # Activities
25160837 10.1016/j.bmcl.2014.08.024 NON-PROTEIN TARGET 2
25160837 10.1016/j.bmcl.2014.08.024 SiHa 1
25160837 10.1016/j.bmcl.2014.08.024 HeLa 1
25160837 10.1016/j.bmcl.2014.08.024 BeWo 1
25160837 10.1016/j.bmcl.2014.08.024 HepG2 1

Data from ChEMBL 36 via Core Engine