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Compound Detail

CHEMBL4066375

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O=C(O)CC(C(=O)O)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066375
Phase Preclinical
Structure Type MOL
InChI Key QGNRETMYLHRUBB-KHPPLWFESA-N
0
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.3
MW (Da)
1.90
ALogP
6
HBA
3
HBD
124.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H9BrN2O6S2
MW 457.28
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.83

Activity Summary

Kd 4 meas.
IC50 2 meas.

Literature References

PubMed DOI Target Context # Activities
28760529 10.1016/j.bmc.2017.07.037 B-cell lymphoma 6 protein 2
28760529 10.1016/j.bmc.2017.07.037 BCoR-BCL6 1
28471657 10.1021/acs.jmedchem.7b00313 B-cell lymphoma 6 protein 1
29969259 10.1021/acs.jmedchem.8b00040 B-cell lymphoma 6 protein 1
31895575 10.1021/acs.jmedchem.9b01618 B-cell lymphoma 6 protein 1

Data from ChEMBL 36 via Core Engine