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Compound Detail

CHEMBL4214252

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CCOC(=O)C1=C(C)NC(SCc2nnc(-c3ccc(Cl)cc3)o2)=NC1c1ccc(Br)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214252
Phase Preclinical
Structure Type MOL
InChI Key YQSOQDUIVXCOCI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

547.9
MW (Da)
5.92
ALogP
8
HBA
1
HBD
89.6
PSA (Ų)
0.38
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20BrClN4O3S
MW 547.86
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

IC50 2 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.07 7.07 86.0 1
HL-60(TB)
CHEMBL4296429
 IC50 6.84 6.84 143.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 86.0 nM 7.07 Growth inhibition of human MOLT4 cells incubated for 24 hrs by MTT assay 28667871
HL-60(TB) IC50 = 143.0 nM 6.84 Growth inhibition of human HL-60(TB) cells incubated for 24 hrs by MTT assay 28667871

Literature References

PubMed DOI Target Context # Activities
28667871 10.1016/j.ejmech.2017.06.026 MOLT-4 3
28667871 10.1016/j.ejmech.2017.06.026 HL-60(TB) 2
28667871 10.1016/j.ejmech.2017.06.026 MDA-MB-468 1
28667871 10.1016/j.ejmech.2017.06.026 CCRF-CEM 1
28667871 10.1016/j.ejmech.2017.06.026 HT-29 1
28667871 10.1016/j.ejmech.2017.06.026 HCT-15 1
28667871 10.1016/j.ejmech.2017.06.026 HCT-116 1
28667871 10.1016/j.ejmech.2017.06.026 HCC 2998 1
28667871 10.1016/j.ejmech.2017.06.026 COLO 205 1
28667871 10.1016/j.ejmech.2017.06.026 NCI-H522 1
28667871 10.1016/j.ejmech.2017.06.026 NCI-H460 1
28667871 10.1016/j.ejmech.2017.06.026 NCI-H322M 1
28667871 10.1016/j.ejmech.2017.06.026 NCI-H23 1
28667871 10.1016/j.ejmech.2017.06.026 NCI-H226 1
28667871 10.1016/j.ejmech.2017.06.026 HOP-92 1
28667871 10.1016/j.ejmech.2017.06.026 HOP-62 1
28667871 10.1016/j.ejmech.2017.06.026 EKVX 1
28667871 10.1016/j.ejmech.2017.06.026 A549 1
28667871 10.1016/j.ejmech.2017.06.026 SR 1
28667871 10.1016/j.ejmech.2017.06.026 RPMI-8226 1

Data from ChEMBL 36 via Core Engine