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Compound Detail

CHEMBL301749

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COc1cc2nc(N3CCN(c4ccnc(N5CCOCC5)n4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301749
Phase Preclinical
Structure Type MOL
InChI Key TYDSOZFAFVMBHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.5
MW (Da)
1.18
ALogP
11
HBA
1
HBD
115.0
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28N8O3
MW 452.52
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

Ki 1 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.51 9.51 0.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-1 Ki = 0.31 nM 9.51 Binding affinity against alpha-1-adrenoceptor in rat brain homogenates [3H]-praz... 2888896

Literature References

PubMed DOI Target Context # Activities
2888896 10.1021/jm00393a019 Rattus norvegicus 2
2888896 10.1021/jm00393a019 Adrenergic receptor alpha-1 1
2888896 10.1021/jm00393a019 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine