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Compound Detail

CHEMBL3810326

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

Basic Information

ChEMBL ID CHEMBL3810326
Phase Preclinical
Structure Type MOL
InChI Key VLDMKGBTAFMVEX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
5.74
ALogP
6
HBA
2
HBD
79.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20BrN5OS
MW 470.40
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 2 meas. best 4.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 4.84 4.84 14380.0 1
HaCaT
CHEMBL614392
 IC50 4.78 4.78 16480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 14380.0 nM 4.84 Antiproliferative activity against human A431 cells assessed as cell growth inhi... 27135370
HaCaT IC50 = 16480.0 nM 4.78 Antiproliferative activity against human HaCaT cells assessed as cell growth inh... 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
27135370 10.1016/j.ejmech.2016.04.002 No relevant target 1

Data from ChEMBL 36 via Core Engine