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Compound Detail

CHEMBL5287247

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O=C(CCCc1ccc(I)cc1)NCCCC[C@@H](NC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5287247
Phase Preclinical
Structure Type MOL
InChI Key FVGQYMMEDQZFPR-SSEXGKCCSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

776.6
MW (Da)
6.07
ALogP
7
HBA
5
HBD
183.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H33IN2O9
MW 776.58
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.02

Activity Summary

Kd 3 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Albumin
CHEMBL3253
 Kd 6.97 6.725 108.0 2
Albumin
CHEMBL1075271
 Kd 6.93 6.93 118.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.25 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Albumin Kd = 108.0 nM 6.97 Binding affinity to human albumin assessed as dissociation constant by fluoresce... 31391879
Albumin Kd = 118.0 nM 6.93 Binding affinity to mouse albumin assessed as dissociation constant by fluoresce... 31391879
Albumin Kd = 330.0 nM 6.48 Binding affinity to human albumin assessed as dissociation constant by ITC metho... 31391879

Literature References

PubMed DOI Target Context # Activities
31391879 10.1039/C9MD00018F Albumin 3
31391879 10.1039/C9MD00018F ADMET 1

Data from ChEMBL 36 via Core Engine