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Compound Detail

CHEMBL312871

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CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL312871
Phase Preclinical
Structure Type MOL
InChI Key MWOOWQMUFWOYRV-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

592.7
MW (Da)
4.72
ALogP
6
HBA
3
HBD
105.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H40N4O4
MW 592.74
Aromatic Rings 3
Heavy Atoms 44
NP-Likeness -0.50

Activity Summary

Ki 7 meas. best 8.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.06 8.06 8.7 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.69 6.69 204.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.3 6.3 501.2 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.14 6.14 724.4 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.94 5.94 1148.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.93 5.93 1174.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 8.71 nM 8.06 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 8.71 nM 8.06 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2B adrenergic receptor Ki = 204.17 nM 6.69 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2A adrenergic receptor Ki = 501.19 nM 6.3 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-2C adrenergic receptor Ki = 724.44 nM 6.14 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1D adrenergic receptor Ki = 1148.15 nM 5.94 Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene... 9651170
Alpha-1B adrenergic receptor Ki = 1174.9 nM 5.93 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170

Literature References

PubMed DOI Target Context # Activities
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2A adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-2C adrenergic receptor 1
9651170 10.1021/jm980077m Voltage-gated L-type calcium channel 1
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine