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Compound Detail

CHEMBL19376

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COc1cc2nc(N3CCN[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19376
Phase Preclinical
Structure Type MOL
InChI Key FACJCZHMOYUSSW-ZDUSSCGKSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
0.92
ALogP
8
HBA
3
HBD
114.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H28N6O3
MW 388.47
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.68

Activity Summary

Ki 6 meas. best 7.6
IC50 4 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.6 7.6 25.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 7.51 7.51 31.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.6 6.6 250.0 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 6.29 6.29 510.0 1
Alpha-1D adrenergic receptor
CHEMBL326
 Ki 6.2 6.2 630.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.08 6.08 830.0 1
Alpha-1B adrenergic receptor
CHEMBL315
 IC50 5.82 5.695 1500.0 2
Alpha-1B adrenergic receptor
CHEMBL315
 Ki 5.82 5.82 1500.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 25.0 nM 7.6 Compound was tested for binding affinity utilizing cloned receptor binding assay... 9548811
Alpha-1B adrenergic receptor IC50 = 31.0 nM 7.51 Compound was tested for the tissue binding affinity using [125I]- HEAT as radiol... 9548811
Alpha-1D adrenergic receptor Ki = 250.0 nM 6.6 Compound was tested for binding affinity utilizing cloned receptor binding assay... 9548811
Alpha-1A adrenergic receptor Ki = 510.0 nM 6.29 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1D adrenergic receptor Ki = 630.0 nM 6.2 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1A adrenergic receptor Ki = 830.0 nM 6.08 Compound was tested for binding affinity utilizing cloned receptor binding assay... 9548811
Alpha-1B adrenergic receptor IC50 = 1500.0 nM 5.82 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Alpha-1B adrenergic receptor Ki = 1500.0 nM 5.82 Compound was evaluated for its ability to displace [125I]HEAT binding from rat A... 9548811
Alpha-1A adrenergic receptor IC50 = 1700.0 nM 5.77 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811
Alpha-1B adrenergic receptor IC50 = 2700.0 nM 5.57 Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi... 9548811

Literature References

PubMed DOI Target Context # Activities
9548811 10.1021/jm980053f Alpha-1B adrenergic receptor 5
9548811 10.1021/jm980053f Alpha-1A adrenergic receptor 4
9548811 10.1021/jm980053f Alpha-1D adrenergic receptor 2

Data from ChEMBL 36 via Core Engine