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Compound Detail

CHEMBL145190

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COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C#N)CC2)C1c1ccc(F)c(F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL145190
Phase Preclinical
Structure Type MOL
InChI Key UIJPUNVNCOWEMQ-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

552.6
MW (Da)
3.27
ALogP
7
HBA
2
HBD
118.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30F2N6O4
MW 552.58
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -1.62

Activity Summary

Ki 6 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 10.1 10.05 0.1 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.92 7.87 12.0 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.82 7.82 15.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.08 nM 10.1 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579842
Alpha-1A adrenergic receptor Ki = 0.1 nM 10.0 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 12.0 nM 7.92 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579842
Alpha-1B adrenergic receptor Ki = 15.0 nM 7.82 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579842
Alpha-1B adrenergic receptor Ki = 15.0 nM 7.82 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 15.0 nM 7.82 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579842

Literature References

PubMed DOI Target Context # Activities
10579842 10.1021/jm990202+ Alpha-1A adrenergic receptor 2
10579842 10.1021/jm990202+ Alpha-1B adrenergic receptor 2
10579842 10.1021/jm990202+ Alpha-1D adrenergic receptor 2
10579842 10.1021/jm990202+ Unchecked 2

Data from ChEMBL 36 via Core Engine