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Compound Detail

CHEMBL5269304

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O=C(CCCc1ccc(I)cc1)NCCCCC(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5269304
Phase Preclinical
Structure Type MOL
InChI Key OFSJPZMJFIILMS-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

776.6
MW (Da)
5.76
ALogP
8
HBA
5
HBD
171.5
PSA (Ų)
0.07
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H33IN2O9
MW 776.58
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.09

Activity Summary

Kd 2 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Albumin
CHEMBL3253
 Kd 5.5 5.5 3200.0 1
Albumin
CHEMBL1075271
 Kd 5.44 5.44 3600.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 16.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Albumin Kd = 3200.0 nM 5.5 Binding affinity to human albumin 31391879
Albumin Kd = 3600.0 nM 5.44 Binding affinity to mouse albumin 31391879

Literature References

PubMed DOI Target Context # Activities
31391879 10.1039/C9MD00018F Albumin 2
31391879 10.1039/C9MD00018F ADMET 1

Data from ChEMBL 36 via Core Engine