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Compound Detail

CHEMBL8514

BUTACLAMOL
🧪 Phase II
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🧪 Phase II
CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL8514
Name BUTACLAMOL
Phase Phase II
Structure Type MOL
InChI Key ZZJYIKPMDIWRSN-HWBMXIPRSA-N

Known Names

Butaclamol
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
1
Known Names

Molecular Properties

361.5
MW (Da)
4.84
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic
USAN Year 1973

Extended Properties

Molecular Formula C25H31NO
MW 361.53
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 0.95

Activity Summary

Ki 11 meas. best 10.4
IC50 7 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 10.4 9.8525 0.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 10.4 10.4 0.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 9.09 8.8733 0.8 3
D(3) dopamine receptor
CHEMBL234
 IC50 8.8 8.345 1.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 8.7 8.548 2.0 5
Dopamine receptor
CHEMBL2093868
 IC50 7.92 7.92 12.0 1
Sodium channel alpha subunits; brain (Types I, II, III)
CHEMBL2096682
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.04 nM 10.4 Displacement of [3H]methylspiperone from human D2S receptor expressed in HEK293 ... 25557493
D(3) dopamine receptor Ki = 0.04 nM 10.4 Displacement of [3H]methylspiperone from human dopamine D3 receptor expressed in... 25557493
D(3) dopamine receptor Ki = 0.04 nM 10.4 Displacement of [3H]methylspiperone from human recombinant D3 receptor expressed... 24805037
D(2) dopamine receptor Ki = 0.04 nM 10.4 Displacement of [3H]methylspiperone from human recombinant D2S receptor expresse... 24805037
D(2) dopamine receptor Ki = 0.27 nM 9.57 Displacement of [3H]methyl-spiperone from human recombinant D2S receptor in HEK2... 27997171
D(2) dopamine receptor IC50 = 0.81 nM 9.09 Displacement of [3H]methyl-spiperone from human recombinant D2S receptor in HEK2... 27997171
D(2) dopamine receptor Ki = 0.91 nM 9.04 Binding affinity to D2S (unknown origin) assessed as inhibition constant 28849908
D(2) dopamine receptor IC50 = 1.1 nM 8.96 Displacement of [3H]methylspiperone from human recombinant Dopamine D2S receptor... 26988801
D(3) dopamine receptor IC50 = 1.6 nM 8.8 Displacement of [3H]methylspiperone from human recombinant Dopamine D3 receptor ... 26988801
D(1A) dopamine receptor Ki = 2.0 nM 8.7 Binding affinity to human D1 receptor 32107165
D(1A) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]SCH2390 from human dopamine D1 receptor by PDSP assay 27032890
D(1A) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H]SCH-23390 from human dopamine D1 receptor assessed as inhibi... 37421373
D(2) dopamine receptor IC50 = 2.7 nM 8.57 Inhibition of D2S (unknown origin) 28849908
D(1A) dopamine receptor Ki = 4.04 nM 8.39 Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) 32631525
D(1A) dopamine receptor Ki = 4.3 nM 8.37 Displacement of [3H]-SCH23390 from human dopamine D1 receptor expressed in HEKT ... 32631561
Dopamine receptor IC50 = 12.0 nM 7.92 Affinity for Dopamine receptors in the rat striatum using [3H]spiroperidol displ... 2876102
D(3) dopamine receptor IC50 = 13.0 nM 7.89 Antagonist activity at human dopamine D3 receptor expressed in HEK-T cells asses... 37421373
Sodium channel alpha subunits; brain (Types I, II, III) IC50 = 3600.0 nM 5.44 Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on vol... 2579237

Literature References

PubMed DOI Target Context # Activities
571916 10.1021/jm00193a003 Rattus norvegicus 4
2876102 10.1021/jm00160a050 Rattus norvegicus 3
28849908 10.1021/acschembio.7b00481 D(2) dopamine receptor 2
27997171 10.1021/acs.jmedchem.6b01422 D(2) dopamine receptor 2
2579237 10.1021/jm00381a019 Sodium channel alpha subunits; brain (Types I, II, III) 2
25557493 10.1016/j.ejmech.2014.12.045 D(3) dopamine receptor 1
32107165 10.1016/j.bmcl.2020.127053 D(1A) dopamine receptor 1
32631561 10.1016/j.bmc.2020.115578 D(1A) dopamine receptor 1
32631525 10.1016/j.bmcl.2020.127305 D(1A) dopamine receptor 1
29407591 10.1016/j.ejmech.2018.01.002 D(3) dopamine receptor 1
27032890 10.1016/j.bmc.2016.03.037 D(1A) dopamine receptor 1
26988801 10.1016/j.bmc.2016.03.006 D(2) dopamine receptor 1
26988801 10.1016/j.bmc.2016.03.006 D(3) dopamine receptor 1
25557493 10.1016/j.ejmech.2014.12.045 D(2) dopamine receptor 1
24805037 10.1021/jm401895u D(3) dopamine receptor 1
24805037 10.1021/jm401895u D(2) dopamine receptor 1
571916 10.1021/jm00193a003 Mus musculus 1
10447948 10.1021/jm980428x Unchecked 1
10447948 10.1021/jm980428x Histamine H2 receptor 1
2876102 10.1021/jm00160a050 Dopamine receptor 1

Data from ChEMBL 36 via Core Engine