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Compound Detail

CHEMBL2303721

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CC(=O)Nc1cc(CO[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@H](O[C@H]3OC4CO[C@@H](c5ccncc5)OC4[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2303721
Phase Preclinical
Structure Type MOL
InChI Key VSXUVMKQOMZCFP-INPOHRPQSA-N
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
3
Publications
0
Known Names

Molecular Properties

717.1
MW (Da)
1.46
ALogP
14
HBA
5
HBD
204.6
PSA (Ų)
0.19
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37ClN2O13
MW 717.12
Aromatic Rings 3
Heavy Atoms 50
NP-Likeness 0.54

Activity Summary

IC50 1 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HASMC
CHEMBL614150
 IC50 8.52 8.52 3.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -
T1/2 20.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HASMC IC50 = 3.0 nM 8.52 Concentration inducing 50% inhibition of Human aortic smooth muscle cell (HASMC)... 15125941

Literature References

PubMed DOI Target Context # Activities
15125941 10.1016/j.bmcl.2004.03.049 ADMET 9
15125941 10.1016/j.bmcl.2004.03.049 HASMC 1
15125941 10.1016/j.bmcl.2004.03.049 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine