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Compound Detail

CHEMBL3775463

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CCCc1nc(C(C)(C)O)c(C(N)=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3775463
Phase Preclinical
Structure Type MOL
InChI Key LPXQMQACJXQAOU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
3.06
ALogP
7
HBA
3
HBD
135.6
PSA (Ų)
0.38
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 C24H27N7O2
MW 445.53
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.12

Activity Summary

Kd 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 9.1 9.1 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 0.8 nM 9.1 Displacement of 125I-[Sar1, Ile8] AngII from rat AT1 receptor expressed in COS1 ... 26390077

Literature References

PubMed DOI Target Context # Activities
26390077 10.1021/acs.jmedchem.5b00982 Unchecked 1

Data from ChEMBL 36 via Core Engine