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Compound Detail

CHEMBL3810177

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O=C(CCCN=C=S)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3810177
Phase Preclinical
Structure Type MOL
InChI Key OQCKIWZCTBSNFB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

442.3
MW (Da)
4.96
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16BrN5OS
MW 442.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HaCaT
CHEMBL614392
 IC50 4.79 4.79 16340.0 1
A-431
CHEMBL614069
 IC50 4.77 4.77 17060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HaCaT IC50 = 16340.0 nM 4.79 Antiproliferative activity against human HaCaT cells assessed as cell growth inh... 27135370
A-431 IC50 = 17060.0 nM 4.77 Antiproliferative activity against human A431 cells assessed as cell growth inhi... 27135370

Literature References

PubMed DOI Target Context # Activities
27135370 10.1016/j.ejmech.2016.04.002 A-431 1
27135370 10.1016/j.ejmech.2016.04.002 HaCaT 1
27135370 10.1016/j.ejmech.2016.04.002 ADMET 1
27135370 10.1016/j.ejmech.2016.04.002 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine