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Compound Detail

CHEMBL1707460

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O=C(NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1707460
Phase Preclinical
Structure Type MOL
InChI Key ZRYTVCOCYWEADB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

511.7
MW (Da)
5.36
ALogP
3
HBA
3
HBD
62.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H15BrCl3N3O2S
MW 511.66
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 EC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 EC50 = 6100.0 nM 5.21 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 33246106

Literature References

PubMed DOI Target Context # Activities
33246106 10.1016/j.bmcl.2020.127711 HL-60 1

Data from ChEMBL 36 via Core Engine