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Compound Detail

CHEMBL111977

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O=C(O)[C@@H]1Cc2c(ncn2Cc2cccnc2)CN1C(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111977
Phase Preclinical
Structure Type MOL
InChI Key VMODHRMGBXVUAN-DEOSSOPVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
3.50
ALogP
5
HBA
1
HBD
88.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H24N4O3
MW 452.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 120.0 nM 6.92 Binding affinity against Angiotensin II receptor, from rat adrenal gland 1956044

Literature References

PubMed DOI Target Context # Activities
1956044 10.1021/jm00115a014 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine