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Compound Detail

CHEMBL358595

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

Basic Information

ChEMBL ID CHEMBL358595
Phase Preclinical
Structure Type MOL
InChI Key RCMQHQAAIDPTGY-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

592.6
MW (Da)
3.12
ALogP
8
HBA
3
HBD
177.2
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N6O7
MW 592.65
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.99

Activity Summary

Ki 13 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.72 9.232 0.2 5
Unchecked
CHEMBL612545
 Ki 9.7 9.7 0.2 1
Alpha-1A adrenergic receptor
CHEMBL319
 Ki 9.24 9.24 0.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.89 6.71 130.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.54 6.35 290.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.19 nM 9.72 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Unchecked Ki = 0.2 nM 9.7 Inhibition of alpha 1a adrenoceptor 21413808
Alpha-1A adrenergic receptor Ki = 0.5 nM 9.3 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 0.58 nM 9.24 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Alpha-1A adrenergic receptor Ki = 1.9 nM 8.72 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Alpha-1A adrenergic receptor Ki = 1.9 nM 8.72 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 130.0 nM 6.89 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 160.0 nM 6.8 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 290.0 nM 6.54 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 360.0 nM 6.44 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 420.0 nM 6.38 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 740.0 nM 6.13 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840

Literature References

PubMed DOI Target Context # Activities
10579840 10.1021/jm990200p Alpha-1A adrenergic receptor 6
10579840 10.1021/jm990200p Alpha-1B adrenergic receptor 3
10579840 10.1021/jm990200p Alpha-1D adrenergic receptor 3
10579840 10.1021/jm990200p Rattus norvegicus 1
10579840 10.1021/jm990200p Canis familiaris 1
10579840 10.1021/jm990200p Homo sapiens 1
21413808 10.1021/jm1013693 Unchecked 1

Data from ChEMBL 36 via Core Engine