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Compound Detail

CHEMBL397252

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COc1ccc(CC(N)C(=O)N(C)C2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397252
Phase Preclinical
Structure Type MOL
InChI Key VZPOYHASKSFENZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
-0.45
ALogP
11
HBA
3
HBD
152.1
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H31N7O5
MW 485.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 0.29

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 100000.0 nM 4.0 Cytotoxicity against HUVEC after 24 hrs by MTT assay 17591441

Literature References

PubMed DOI Target Context # Activities
17591441 10.1016/j.bmcl.2007.05.104 HUVEC 1

Data from ChEMBL 36 via Core Engine