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Compound Detail

CHEMBL5483012

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COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5483012
Phase Preclinical
Structure Type MOL
InChI Key MXELDPKESKXREN-UHFFFAOYSA-N
Parent Compound CHEMBL448620
Active Moiety CHEMBL448620
9
Targets
49
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

608.7
MW (Da)
5.59
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41ClN4O5
MW 645.20
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.76

Activity Summary

Ki 49 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.7 9.159 0.2 10
Unchecked
CHEMBL612545
 Ki 9.4 9.4 0.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.87 6.8433 13.5 9
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.18 6.4311 66.1 9
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.43 6.224 370.0 5
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 6.43 6.3233 370.0 3
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL3762
 Ki 6.17 6.15 670.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.1 6.032 794.3 5
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.96 5.78 1100.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 Binding affinity against Alpha-1A adrenergic receptor (recombinant human recepto... 10579843
Alpha-1A adrenergic receptor Ki = 0.2344 nM 9.63 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 0.3467 nM 9.46 Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene... 9651170
Alpha-1A adrenergic receptor Ki = 0.35 nM 9.46 Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor 7752182
Alpha-1A adrenergic receptor Ki = 0.35 nM 9.46 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-1A adrenergic receptor Ki = 0.3467 nM 9.46 Binding affinity to Homo sapiens (human) alpha1A adrenergic receptor -
Alpha-1A adrenergic receptor Ki = 0.4 nM 9.4 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Unchecked Ki = 0.4 nM 9.4 Inhibition of alpha 1a adrenoceptor 21413808
Alpha-1A adrenergic receptor Ki = 1.3 nM 8.89 Inhibition of [3H]prazosin binding to human Alpha-1A adrenergic receptor express... 7562902
Alpha-1A adrenergic receptor Ki = 1.995 nM 8.7 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 13.49 nM 7.87 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 37.0 nM 7.43 Ability to displace [3H]prazosin from cloned human Alpha-1A adrenergic receptor 7752182
Alpha-1D adrenergic receptor Ki = 66.07 nM 7.18 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 74.0 nM 7.13 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 125.89 nM 6.9 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 160.0 nM 6.8 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 158.49 nM 6.8 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 180.0 nM 6.75 Binding affinity against Alpha-1B adrenergic receptor (recombinant human recepto... 10579843
Alpha-1B adrenergic receptor Ki = 218.78 nM 6.66 Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene... 9651170
Alpha-1B adrenergic receptor Ki = 220.0 nM 6.66 Binding affinity against human Alpha-1b adrenergic receptor 10522703

Literature References

PubMed DOI Target Context # Activities
10522703 10.1016/s0960-894x(99)00484-9 Unchecked 4
18378462 10.1016/j.bmc.2008.02.091 Unchecked 3
16033273 10.1021/jm0408969 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7752182 10.1021/jm00010a001 Alpha-1D adrenergic receptor 2
7752182 10.1021/jm00010a001 Voltage-gated L-type calcium channel 2
7752182 10.1021/jm00010a001 Alpha-1B adrenergic receptor 2
7752182 10.1021/jm00010a001 Alpha-2B adrenergic receptor 2
7752182 10.1021/jm00010a001 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 2
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 2
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 2
7752182 10.1021/jm00010a001 Alpha-2C adrenergic receptor 2
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1D adrenergic receptor 2
7752182 10.1021/jm00010a001 Alpha-1A adrenergic receptor 2
10579840 10.1021/jm990200p Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1D adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1B adrenergic receptor 1
9651170 10.1021/jm980077m Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine