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Compound Detail

CHEMBL3955019

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CC(C)ONC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3955019
Phase Preclinical
Structure Type MOL
InChI Key IZBHZMVZEZGSIK-JLHYYAGUSA-N
1
Targets
2
Activities
2
Assay Types
6
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
5.35
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2S
MW 430.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.28

Activity Summary

IC50 1 meas. best 8.66
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.66 8.66 2.2 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 5529.0 ng.hr.mL-1 Mus musculus
AUC 2640.0 ng.hr.mL-1 Mus musculus
Cmax 10507.98 nM Mus musculus
Cmax 5084.43 nM Mus musculus
T1/2 1.1 hr Mus musculus
T1/2 1.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.2 nM 8.66 Antiproliferative activity against VEGF-stimulated HUVEC cells assessed as reduc... -

Data from ChEMBL 36 via Core Engine