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Compound Detail

CHEMBL4168731

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CC(=O)Oc1c(Br)cc(Br)cc1/C=C1\N=C(c2ccccc2)N(C(N)=S)NC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168731
Phase Preclinical
Structure Type MOL
InChI Key VVBPUYAVQGGYOD-NVNXTCNLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

538.2
MW (Da)
3.52
ALogP
5
HBA
2
HBD
97.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14Br2N4O3S
MW 538.22
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

IC50 2 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.54 4.54 28540.0 1
Unchecked
CHEMBL612545
 IC50 4.1 4.1 80110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 28540.0 nM 4.54 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 30025350
Unchecked IC50 = 80110.0 nM 4.1 Antiproliferative activity against human Hs 371.T cells after 48 hrs by MTT assa... 30025350

Literature References

PubMed DOI Target Context # Activities
30025350 10.1016/j.ejmech.2018.07.003 MCF7 1
30025350 10.1016/j.ejmech.2018.07.003 Unchecked 1

Data from ChEMBL 36 via Core Engine