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Compound Detail

CHEMBL3582270

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CCN(CC)c1ccc2cc(-n3cc(C(=O)N4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582270
Phase Preclinical
Structure Type MOL
InChI Key PXYNXQORCWJBOI-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

599.6
MW (Da)
2.72
ALogP
13
HBA
1
HBD
158.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N9O5
MW 599.65
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.27

Activity Summary

IC50 5 meas. best 9.22
Ki 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 10.0 10.0 0.1 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.52 9.52 0.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 9.4 9.4 0.4 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 9.22 9.22 0.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 8.92 8.92 1.2 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 8.66 8.66 2.2 1
ADMET
CHEMBL612558
 IC50 4.92 4.71 12000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1B adrenergic receptor Ki = 0.1 nM 10.0 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1A adrenergic receptor Ki = 0.3 nM 9.52 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
Alpha-1D adrenergic receptor Ki = 0.4 nM 9.4 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 26005522
Alpha-1A adrenergic receptor IC50 = 0.6 nM 9.22 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
Alpha-1B adrenergic receptor IC50 = 1.2 nM 8.92 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1D adrenergic receptor IC50 = 2.2 nM 8.66 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 26005522
ADMET IC50 = 12000.0 nM 4.92 Cytotoxicity against HEK293A cells transfected with alpha-1A adrenergic receptor... 26005522
ADMET IC50 = 32000.0 nM 4.5 Cytotoxicity against HEK293A cells transfected with alpha-1D adrenergic receptor... 26005522

Literature References

PubMed DOI Target Context # Activities
26005522 10.1021/ml5004298 Alpha-1D adrenergic receptor 5
26005522 10.1021/ml5004298 Alpha-1A adrenergic receptor 5
26005522 10.1021/ml5004298 ADMET 3
26005522 10.1021/ml5004298 Alpha-1B adrenergic receptor 2

Data from ChEMBL 36 via Core Engine