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Compound Detail

CHEMBL149047

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CCOC(COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3n2)CC1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL149047
Phase Preclinical
Structure Type MOL
InChI Key HKBFVTFYAQEVRK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.99
ALogP
8
HBA
1
HBD
92.0
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N4O4
MW 452.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.47

Activity Summary

Ki 1 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.28 9.28 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.52 nM 9.28 Binding affinity for alpha-1 adrenergic receptor by displacement of [3H]-prazosi... 2894465

Literature References

PubMed DOI Target Context # Activities
2894465 10.1021/jm00398a006 Rattus norvegicus 2
2894465 10.1021/jm00398a006 Adrenergic receptor alpha-1 1
2894465 10.1021/jm00398a006 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine