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Compound Detail

CHEMBL142383

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

Basic Information

ChEMBL ID CHEMBL142383
Phase Preclinical
Structure Type MOL
InChI Key AXXIDQZJAQSNEN-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

593.6
MW (Da)
3.41
ALogP
9
HBA
2
HBD
160.4
PSA (Ų)
0.19
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N5O8
MW 593.64
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.95

Activity Summary

Ki 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.4 9.1267 0.4 3
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.72 7.4533 19.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.1 6.95 80.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.4 nM 9.4 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 0.5 nM 9.3 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 2.1 nM 8.68 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 19.0 nM 7.72 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 28.0 nM 7.55 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 80.0 nM 7.1 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 81.0 nM 7.09 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 100.0 nM 7.0 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Alpha-1D adrenergic receptor Ki = 180.0 nM 6.75 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840

Literature References

PubMed DOI Target Context # Activities
10579840 10.1021/jm990200p Alpha-1A adrenergic receptor 3
10579840 10.1021/jm990200p Alpha-1B adrenergic receptor 3
10579840 10.1021/jm990200p Alpha-1D adrenergic receptor 3

Data from ChEMBL 36 via Core Engine