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Compound Detail

CHEMBL2115373

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Br.CC(C)(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2115373
Phase Preclinical
Structure Type MOL
InChI Key SZJRAVQDIZTUPM-UFRBEDTPSA-N
Parent Compound CHEMBL290438
Active Moiety CHEMBL290438
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
4.01
ALogP
4
HBA
3
HBD
52.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24BrNO2S
MW 410.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.64

Activity Summary

Ki 5 meas. best 7.29
EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL265
 Ki 7.29 6.69 51.0 2
D(1) dopamine receptor
CHEMBL2368
 EC50 7.16 6.46 69.0 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.49 5.42 3260.0 2
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 5.15 5.15 7060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 51.0 nM 7.29 In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem... 9171869
D(1) dopamine receptor EC50 = 69.0 nM 7.16 Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP... 9171869
D(1A) dopamine receptor Ki = 810.0 nM 6.09 In vitro binding affinity against Dopamine receptor D1 like from rat caudate mem... 9171869
D(1) dopamine receptor EC50 = 1750.0 nM 5.76 Ability to stimulate the Dopamine receptor D1 like was assayed by measuring cAMP... 9171869
D(2) dopamine receptor Ki = 3260.0 nM 5.49 In vitro binding affinity against Dopamine receptor D2 like from rat caudate mem... 9171869
D(2) dopamine receptor Ki = 4490.0 nM 5.35 In vitro binding affinity against Dopamine receptor D2 like from rat caudate mem... 9171869
Adrenergic receptor alpha-2 Ki = 7060.0 nM 5.15 In vitro binding affinity against adrenergic Alpha-2 adrenergic receptor from ra... 9171869

Literature References

PubMed DOI Target Context # Activities
9171869 10.1021/jm970038v D(1) dopamine receptor 4
9171869 10.1021/jm970038v D(1A) dopamine receptor 2
9171869 10.1021/jm970038v D(2) dopamine receptor 2
9171869 10.1021/jm970038v Adrenergic receptor alpha-2 2
9171869 10.1021/jm970038v Dopamine receptors; D1 & D2 2
9171869 10.1021/jm970038v Unchecked 2

Data from ChEMBL 36 via Core Engine