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Compound Detail

CHEMBL3582271

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COc1cc2nc(N3CCN(C(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)CC3)nc(N)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3582271
Phase Preclinical
Structure Type MOL
InChI Key MGYNRIYGDOFIPG-UHFFFAOYSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

678.7
MW (Da)
5.03
ALogP
11
HBA
4
HBD
176.5
PSA (Ų)
0.14
QED
3
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H30N6O7S
MW 678.73
Aromatic Rings 4
Heavy Atoms 49
NP-Likeness -0.47

Activity Summary

IC50 3 meas. best 8.06
Ki 3 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.33 8.33 4.7 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 8.14 8.14 7.3 1
Alpha-1A adrenergic receptor
CHEMBL229
 IC50 8.06 8.06 8.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 IC50 7.79 7.79 16.3 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.68 7.68 20.7 1
Alpha-1D adrenergic receptor
CHEMBL223
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 4.7 nM 8.33 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
Alpha-1B adrenergic receptor Ki = 7.3 nM 8.14 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1A adrenergic receptor IC50 = 8.8 nM 8.06 Displacement of [3H]-Prazosin from human alpha-1A adrenergic receptor transfecte... 26005522
Alpha-1B adrenergic receptor IC50 = 16.3 nM 7.79 Displacement of [3H]-Prazosin from human alpha-1B adrenergic receptor transfecte... 26005522
Alpha-1D adrenergic receptor Ki = 20.7 nM 7.68 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 26005522
Alpha-1D adrenergic receptor IC50 = 34.0 nM 7.47 Displacement of [3H]-Prazosin from human alpha-1D adrenergic receptor transfecte... 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
26005522 10.1021/ml5004298 Adrenergic receptor alpha-1 2
26005522 10.1021/ml5004298 HepG2 1

Data from ChEMBL 36 via Core Engine