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Compound Detail

CHEMBL3582272

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CCN(CC)c1ccc2cc(-n3cc(CN4CCN(c5nc(N)c6cc(OC)c(OC)cc6n5)CC4)nn3)c(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582272
Phase Preclinical
Structure Type MOL
InChI Key KDSUSJUAJOGNPC-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
3.08
ALogP
13
HBA
1
HBD
140.9
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35N9O4
MW 585.67
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 7.34
Ki 3 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.56 7.56 27.5 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.52 7.52 29.9 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.52 7.52 29.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 7.34 7.34 45.2 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 7.28 7.28 52.4 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 7.28 7.28 52.4 1
ADMET
CHEMBL612558
 IC50 4.77 4.675 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1D adrenergic receptor Ki = 27.5 nM 7.56 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 26005522
Alpha-1A adrenergic receptor Ki = 29.9 nM 7.52 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
Alpha-1B adrenergic receptor Ki = 29.9 nM 7.52 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1D adrenergic receptor IC50 = 45.2 nM 7.34 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 26005522
Alpha-1B adrenergic receptor IC50 = 52.4 nM 7.28 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1A adrenergic receptor IC50 = 52.4 nM 7.28 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
ADMET IC50 = 17000.0 nM 4.77 Cytotoxicity against HEK293A cells transfected with alpha-1D adrenergic receptor... 26005522
ADMET IC50 = 26000.0 nM 4.58 Cytotoxicity against HEK293A cells transfected with alpha-1A adrenergic receptor... 26005522

Literature References

PubMed DOI Target Context # Activities
26005522 10.1021/ml5004298 Alpha-1D adrenergic receptor 4
26005522 10.1021/ml5004298 Alpha-1A adrenergic receptor 4
26005522 10.1021/ml5004298 ADMET 3
26005522 10.1021/ml5004298 Alpha-1B adrenergic receptor 2

Data from ChEMBL 36 via Core Engine