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Compound Detail

CHEMBL314639

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N#Cc1cc2c(OCC(O)CN3CCN(C(c4ccccc4)c4ccccc4)CC3)cccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314639
Phase Preclinical
Structure Type MOL
InChI Key BYBYHCOEAFHGJL-UHFFFAOYSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

466.6
MW (Da)
4.19
ALogP
5
HBA
2
HBD
75.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H30N4O2
MW 466.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.84

Activity Summary

IC50 5 meas. best 6.12
EC50 4 meas. best 7.46
Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 7.46 7.46 35.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 7.24 7.24 57.3 1
Unchecked
CHEMBL612545
 EC50 6.3 5.8867 500.0 3
Beta-2 adrenergic receptor
CHEMBL210
 IC50 6.12 6.12 750.2 1
Voltage-dependent L-type calcium channel subunit alpha-1C
CHEMBL2366456
 IC50 5.96 5.96 1100.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 4.59 4.59 25630.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 35.0 nM 7.46 The compound was tested for its cardiovascular activity in rat heart model. prod... 1447743
Beta-2 adrenergic receptor Ki = 57.3 nM 7.24 Displacement of [3H]DHA from human beta2 adrenoceptor by liquid scintillation co... 18829308
Unchecked EC50 = 500.0 nM 6.3 Relative change in CF was determined by calculating the effective concentration ... 1335073
Beta-2 adrenergic receptor IC50 = 750.22 nM 6.12 GPCR PRESTO-Tango dose-response in antagonist mode with target: ADRB2 -
Voltage-dependent L-type calcium channel subunit alpha-1C IC50 = 1100.0 nM 5.96 Inhibition of Cav1.2 calcium current measured using whole cell patch clamp in gu... -
Unchecked EC50 = 1920.0 nM 5.72 Effective concentration against Xenopus oocytes expressing guinea pig heart Na c... 7629798
Unchecked EC50 = 2310.0 nM 5.64 Effective concentration against Xenopus oocytes expressing human heart Na channe... 7629798
SARS-CoV-2 IC50 = 25630.0 nM 4.59 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 25630.0 nM 4.59 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -

Literature References

PubMed DOI Target Context # Activities
1447743 10.1021/jm00101a022 Canis familiaris 12
18024584 10.1073/pnas.0709695104 H4 11
- 10.6019/CHEMBL5058564 HEK-293T 7
- 10.6019/CHEMBL5058564 Fibroblast 6
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
1335073 10.1021/jm00102a001 Canis familiaris 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
1447743 10.1021/jm00101a022 Rattus norvegicus 4
7629798 10.1021/jm00014a011 Unchecked 3

Data from ChEMBL 36 via Core Engine