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Compound Detail

CHEMBL88272

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CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL88272
Phase Preclinical
Structure Type MOL
InChI Key XLZHXAXXJVKTFM-UHFFFAOYSA-N
7
Targets
10
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

413.0
MW (Da)
5.60
ALogP
3
HBA
2
HBD
46.3
PSA (Ų)
0.43
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 C24H29ClN2O2
MW 412.96
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.63

Activity Summary

Ki 5 meas. best 9.22
Kd 3 meas. best 7.3
IC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.22 9.21 0.6 2
Alpha-1A adrenergic receptor
CHEMBL4892
 Ki 9.1 9.1 0.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.8 7.8 15.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.8 7.8 15.8 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 7.3 7.3 50.1 2
Alpha-1A adrenergic receptor
CHEMBL3637
 Kd 7.3 7.3 50.1 1
Schistosoma mansoni
CHEMBL612893
 IC50 5.82 5.7 1500.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.6 nM 9.22 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-1A adrenergic receptor Ki = 0.631 nM 9.2 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 0.7943 nM 9.1 In vitro for the displacement of [3H]prazosin binding to bovine Alpha-1A adrener... 9276013
Alpha-1B adrenergic receptor Ki = 15.85 nM 7.8 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 15.85 nM 7.8 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Adrenergic receptor alpha-1 Kd = 50.12 nM 7.3 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Adrenergic receptor alpha-1 Kd = 50.12 nM 7.3 Activity against Alpha-1 adrenergic receptor subtypes of human prostate tissue 9276013
Alpha-1A adrenergic receptor Kd = 50.12 nM 7.3 Antagonistic activity against alpha 1A/1L receptor was assessed in a rabbit blad... 9276013
Schistosoma mansoni IC50 = 1500.0 nM 5.82 Antischistosomal activity against Schistosoma mansoni Liberian NTS incubated for... 33479649
Schistosoma mansoni IC50 = 2600.0 nM 5.58 Antischistosomal activity against Schistosoma mansoni incubated for 72 hrs by in... 33479649

Literature References

PubMed DOI Target Context # Activities
16033273 10.1021/jm0408969 Unchecked 3
33479649 10.1039/D0MD00062K Schistosoma mansoni 3
9276013 10.1021/jm970166j Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
9276013 10.1021/jm970166j Adrenergic receptor alpha-1 1
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine