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Compound Detail

CHEMBL394034

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O=C(Nc1nnc[nH]1)c1c(Cl)ccc(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL394034
Phase Preclinical
Structure Type MOL
InChI Key KBDDCRNUQDKWIA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

291.5
MW (Da)
3.02
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.84
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H5Cl3N4O
MW 291.52
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.86

Activity Summary

IC50 1 meas. best 5.97
Kd 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transthyretin
CHEMBL3194
 Kd 6.92 6.92 120.0 1
Transthyretin
CHEMBL3194
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transthyretin Kd = 120.0 nM 6.92 Binding affinity to transthyretin at pH 4.4 17948976
Transthyretin IC50 = 1060.0 nM 5.97 Inhibition of transthyretin fibril formation at pH 4.4 17948976

Literature References

PubMed DOI Target Context # Activities
17948976 10.1021/jm0700159 Transthyretin 9
17948976 10.1021/jm0700159 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine