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Compound Detail

CHEMBL34095

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C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34095
Phase Preclinical
Structure Type MOL
InChI Key KKZGFVAZUKHFAC-MRXNPFEDSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

374.3
MW (Da)
4.04
ALogP
3
HBA
2
HBD
43.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20BrNO2
MW 374.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.39

Activity Summary

Kd 5 meas. best 6.52
IC50 2 meas. best 8.37
Ki 2 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.52 8.52 3.0 1
D(1A) dopamine receptor
CHEMBL265
 IC50 8.37 8.37 4.3 1
D(2) dopamine receptor
CHEMBL339
 Kd 6.52 6.235 300.0 4
D(2) dopamine receptor
CHEMBL217
 Ki 6.46 6.46 350.0 1
D(1A) dopamine receptor
CHEMBL2056
 Kd 6.42 6.42 384.0 1
D(2) dopamine receptor
CHEMBL339
 IC50 6.29 6.29 511.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(1A) dopamine receptor Ki = 3.0 nM 8.52 Affinity towards Dopamine receptor D1 9784114
D(1A) dopamine receptor IC50 = 4.3 nM 8.37 Displacement of [3H]-SCH- 23390 (0.3 nM) from dopamine receptor D1 in crude memb... 1533424
D(2) dopamine receptor Kd = 300.0 nM 6.52 In vitro affinity at mutant D2 receptor (S197A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor Ki = 350.0 nM 6.46 Affinity towards Dopamine receptor D2 9784114
D(1A) dopamine receptor Kd = 384.0 nM 6.42 Equilibrium dissociation constant against recombinant Dopamine receptor D1A expr... 8632409
D(2) dopamine receptor Kd = 480.0 nM 6.32 In vitro affinity at wild type Dopamine receptor D2 on C6 (glioma) cell membrane... 10956209
D(2) dopamine receptor Kd = 500.0 nM 6.3 In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. 10956209
D(2) dopamine receptor IC50 = 511.0 nM 6.29 Displacement of [3H]YM-09151-2 (60 pm) from dopamine receptor D2 in crude membra... 1533424
D(2) dopamine receptor Kd = 1600.0 nM 5.8 In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes. 10956209

Literature References

PubMed DOI Target Context # Activities
10956209 10.1021/jm990526y D(2) dopamine receptor 4
8632409 10.1021/jm950447w D(1A) dopamine receptor 2
1533424 10.1021/jm00086a016 D(1A) dopamine receptor 1
1533424 10.1021/jm00086a016 D(2) dopamine receptor 1
1533424 10.1021/jm00086a016 Dopamine receptors; D1 & D2 1
9784114 10.1021/jm9800292 D(1A) dopamine receptor 1
9784114 10.1021/jm9800292 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine