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Compound Detail

CHEMBL4436938

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O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(C(F)(F)F)nc1

Basic Information

ChEMBL ID CHEMBL4436938
Phase Preclinical
Structure Type MOL
InChI Key ZOCBZFYVBCXCPR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

637.3
MW (Da)
5.91
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14Br2F3N5O2S2
MW 637.30
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.83

Activity Summary

IC50 1 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
IC50 4.99 4.99 10210.0 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

Data from ChEMBL 36 via Core Engine