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Compound Detail

CHEMBL4076125

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COc1ccc(/C=C/C(=O)/C=C/c2cn(Cc3ccccc3)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4076125
Phase Preclinical
Structure Type MOL
InChI Key FEWPKFOCTIAZNC-XQYSVVAESA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.99
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23NO2
MW 393.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.53

Activity Summary

IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-549
CHEMBL614072
 IC50 4.4 4.4 40120.0 1
4T1
CHEMBL612589
 IC50 4.3 4.3 50190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-549 IC50 = 40120.0 nM 4.4 Antiproliferative activity against human BT549 cells after 48 hrs by MTT assay 28038323
4T1 IC50 = 50190.0 nM 4.3 Antiproliferative activity against mouse 4T1 cells after 48 hrs by MTT assay 28038323

Literature References

PubMed DOI Target Context # Activities
28038323 10.1016/j.ejmech.2016.12.043 A549 1
28038323 10.1016/j.ejmech.2016.12.043 MDA-MB-231 1
28038323 10.1016/j.ejmech.2016.12.043 BT-549 1
28038323 10.1016/j.ejmech.2016.12.043 4T1 1
28038323 10.1016/j.ejmech.2016.12.043 PC-3 1
28038323 10.1016/j.ejmech.2016.12.043 DU-145 1
28038323 10.1016/j.ejmech.2016.12.043 HGC-27 1
28038323 10.1016/j.ejmech.2016.12.043 HeLa 1

Data from ChEMBL 36 via Core Engine