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Compound Detail

CHEMBL71001

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COc1ccc(S(C)(=O)=O)c(NCC2=NCCN2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71001
Phase Preclinical
Structure Type MOL
InChI Key WURKOHONKFWQNR-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
0.51
ALogP
6
HBA
2
HBD
79.8
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N3O3S
MW 283.35
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.21

Activity Summary

Ki 4 meas. best 5.79
EC50 3 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 EC50 7.9 7.875 12.6 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.79 5.79 1621.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 5.48 5.48 3311.3 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 5.44 5.44 3630.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.34 5.34 4570.9 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.12 5.12 7585.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor EC50 = 12.59 nM 7.9 Activation of human alpha-1A adrenergic receptor expressed in rat-1 fibroblasts 12419381
Alpha-1A adrenergic receptor EC50 = 14.13 nM 7.85 Agonist potency at Alpha-1 adrenergic receptor assayed in rat-1 fibroblasts expr... 12014961
Alpha-1A adrenergic receptor Ki = 1621.81 nM 5.79 Affinity to Alpha-1 adrenergic receptor determined by radioligand binding techni... 12014961
Alpha-2A adrenergic receptor EC50 = 3311.31 nM 5.48 Agonist potency at Alpha-2A stably expressed in CHO cells. 12014961
Alpha-2A adrenergic receptor Ki = 3630.78 nM 5.44 Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding... 12014961
Alpha-1B adrenergic receptor Ki = 4570.88 nM 5.34 Affinity to human Alpha-1B adrenergic receptor determined by radioligand binding... 12014961
Alpha-1D adrenergic receptor Ki = 7585.78 nM 5.12 Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding... 12014961

Literature References

PubMed DOI Target Context # Activities
12014961 10.1021/jm000542r Alpha-2A adrenergic receptor 4
12014961 10.1021/jm000542r Alpha-1A adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-1B adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-1D adrenergic receptor 3
12014961 10.1021/jm000542r Alpha-2C adrenergic receptor 2
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1A adrenergic receptor 2
12014961 10.1021/jm000542r Alpha-2B adrenergic receptor 1
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1B adrenergic receptor 1
12419381 10.1016/s0960-894x(02)00753-9 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine