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Compound Detail

CHEMBL91550

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CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(CC)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91550
Phase Preclinical
Structure Type MOL
InChI Key JEZMYAZTGNMODX-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

621.8
MW (Da)
5.68
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H43N5O4
MW 621.78
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.74

Activity Summary

Ki 7 meas. best 8.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.97 8.97 1.1 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.72 6.72 190.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.61 6.61 245.5 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.59 6.59 257.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.45 6.45 354.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.33 6.33 467.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1.072 nM 8.97 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 1.072 nM 8.97 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-2C adrenergic receptor Ki = 190.55 nM 6.72 Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ... 9651170
Alpha-1B adrenergic receptor Ki = 245.47 nM 6.61 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-2B adrenergic receptor Ki = 257.04 nM 6.59 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr... 9651170
Alpha-2A adrenergic receptor Ki = 354.81 nM 6.45 Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr... 9651170
Alpha-1D adrenergic receptor Ki = 467.74 nM 6.33 Binding affinity determined by displacement of [3H]prazosin from alpha-1D 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
- 10.1007/s00044-004-0120-9 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine