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Compound Detail

CHEMBL4164514

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CCCCC1=N/C(=C\c2ccc(Br)cc2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4164514
Phase Preclinical
Structure Type MOL
InChI Key NJUBDLXLPWXLRT-ONUIUJJFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
6.96
ALogP
3
HBA
0
HBD
56.5
PSA (Ų)
0.33
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 C28H24BrN3O
MW 498.42
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.98

Activity Summary

Ki 1 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL227
 Ki 4.61 4.61 24838.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor Ki = 24838.0 nM 4.61 Displacement of [125I-Sar1-Ile8]-Ang2 from human angiotensin 2 receptor type 1 r... 29329002

Literature References

PubMed DOI Target Context # Activities
29329002 10.1016/j.ejmech.2017.12.021 HUVEC 6
29329002 10.1016/j.ejmech.2017.12.021 MCF7 6
29329002 10.1016/j.ejmech.2017.12.021 NCI-H358 3
29329002 10.1016/j.ejmech.2017.12.021 A549 3
29329002 10.1016/j.ejmech.2017.12.021 NIH3T3 3
29329002 10.1016/j.ejmech.2017.12.021 Type-1 angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine