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Compound Detail

CHEMBL4845813

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O=C(N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O)c1cc2ccc(F)cc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845813
Phase Preclinical
Structure Type MOL
InChI Key JHJGTUFMIQYMFH-HNNXBMFYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

468.2
MW (Da)
3.04
ALogP
3
HBA
4
HBD
102.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14FIN2O4
MW 468.22
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.56

Activity Summary

Kd 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Albumin
CHEMBL3253
 Kd 6.77 6.77 170.0 1
Interleukin-2
CHEMBL5880
 Kd 6.55 6.55 280.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Albumin Kd = 170.0 nM 6.77 Binding affinity to human serum albumin by fluorescence polarization assay 34821503
Interleukin-2 Kd = 280.0 nM 6.55 Binding affinity to L19-IL2 (unknown origin) by fluorescence polarization assay 34821503

Literature References

PubMed DOI Target Context # Activities
34821503 10.1021/acs.jmedchem.1c01693 Interleukin-2 1
34821503 10.1021/acs.jmedchem.1c01693 Albumin 1

Data from ChEMBL 36 via Core Engine