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Compound Detail

CHEMBL4546569

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O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1cccnc1

Basic Information

ChEMBL ID CHEMBL4546569
Phase Preclinical
Structure Type MOL
InChI Key KPBJDNPRRPXSOG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

569.3
MW (Da)
4.89
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15Br2N5O2S2
MW 569.30
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.76

Activity Summary

IC50 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
30579795 10.1016/j.bmcl.2018.12.036 Solute carrier family 22 member 12 1
- 10.6019/CHEMBL5724796 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5724796 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5724796 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5724796 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5724796 Aurora kinase A 1
- 10.6019/CHEMBL5724796 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5724796 Fibroblast growth factor receptor 2 1
- 10.6019/CHEMBL5724796 Peregrin 1
- 10.6019/CHEMBL5724796 Transcription intermediary factor 1-alpha 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine