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Compound Detail

CHEMBL3233515

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CCCc1nc2cc([N+](=O)[O-])ccc2n1Cc1cccc2c1ccn2-c1ccccc1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3233515
Phase Preclinical
Structure Type MOL
InChI Key AIUSSFIJFZMNEC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
5.59
ALogP
6
HBA
1
HBD
103.2
PSA (Ų)
0.26
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 C26H22N4O4
MW 454.49
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.45

Activity Summary

IC50 1 meas. best 8.27
Ki 1 meas. best 8.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.37 8.37 4.2 1
Unchecked
CHEMBL612545
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4.23 nM 8.37 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628
Unchecked IC50 = 5.43 nM 8.27 Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in VSMC of Sp... 24613628

Literature References

PubMed DOI Target Context # Activities
24613628 10.1016/j.bmc.2014.02.008 Unchecked 2
24613628 10.1016/j.bmc.2014.02.008 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine