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Compound Detail

CHEMBL298713

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COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL298713
Phase Preclinical
Structure Type MOL
InChI Key VWLOQZCQYQZEHT-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

584.6
MW (Da)
3.78
ALogP
7
HBA
2
HBD
117.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34F2N4O6
MW 584.62
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.07

Activity Summary

Ki 6 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.0 10.0 0.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.35 7.35 45.0 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.85 6.85 140.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.1 nM 10.0 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 0.1 nM 10.0 In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... 10579841
Alpha-1B adrenergic receptor Ki = 45.0 nM 7.35 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 45.0 nM 7.35 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579841
Alpha-1D adrenergic receptor Ki = 140.0 nM 6.85 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 140.0 nM 6.85 In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... 10579841

Literature References

PubMed DOI Target Context # Activities
10673105 10.1016/s0960-894x(99)00653-8 Alpha-1A adrenergic receptor 1
10579840 10.1021/jm990200p Alpha-1A adrenergic receptor 1
10579840 10.1021/jm990200p Alpha-1B adrenergic receptor 1
10579840 10.1021/jm990200p Alpha-1D adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1A adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1B adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine