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Compound Detail

CHEMBL14507

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CCCCc1nc2ccc(CN)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Basic Information

ChEMBL ID CHEMBL14507
Phase Preclinical
Structure Type MOL
InChI Key LRSTUXOUCFCSDT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.09
ALogP
7
HBA
2
HBD
115.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27N7O
MW 465.56
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 15000.0 nM 4.82 Concentration required for 50% inhibition of binding against Angiotensin II rece... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(01)80243-2 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine