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Compound Detail

CHEMBL2206658

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O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1Br

Basic Information

ChEMBL ID CHEMBL2206658
Phase Preclinical
Structure Type MOL
InChI Key AGFIRQJZCNVMCW-UAKXSSHOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.1
MW (Da)
-2.09
ALogP
7
HBA
4
HBD
124.8
PSA (Ų)
0.49
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C9H11BrN2O6
MW 323.10
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.07

Activity Summary

Ki 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 4.16 4.16 69100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 69100.0 nM 4.16 Competitive inhibition of bovine pancreatic RNase A type 12-A assessed as degrad... 23122937

Literature References

PubMed DOI Target Context # Activities
209191 10.1021/jm00205a025 NON-PROTEIN TARGET 3
23122937 10.1016/j.bmc.2012.09.067 Unchecked 1

Data from ChEMBL 36 via Core Engine