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Compound Detail

CHEMBL85606

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N#Cc1ccc2c(c1)CCN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85606
Phase Preclinical
Structure Type MOL
InChI Key OLWRVVHPJFLNPW-LSNLESRRSA-N
6
Targets
40
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.84
ALogP
4
HBA
1
HBD
69.0
PSA (Ų)
0.62
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 C28H30N4O
MW 438.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

Ki 32 meas. best 8.4
IC50 8 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.4 8.2385 4.0 13
D(3) dopamine receptor
CHEMBL3138
 Ki 8.2 8.085 6.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.4 6.1985 398.1 13
Histamine H1 receptor
CHEMBL231
 Ki 6.2 6.2 631.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.2 5.8213 631.0 8
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 Ki 6.2 6.2 631.0 1
D(2) dopamine receptor
CHEMBL339
 Ki 5.55 5.55 2820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.981 nM 8.4 Antagonist activity at human dopamine D3 receptor expressed in CHO cells after 9... 26786693
D(3) dopamine receptor Ki = 3.981 nM 8.4 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 3.981 nM 8.4 Displacement of [35S]GTP-gamma-S from human cloned dopamine D3 receptor expresse... 17867665
D(3) dopamine receptor Ki = 3.981 nM 8.4 Antagonist activity at dopamine D3 receptor by GTPgammaS binding assay 18178090
D(3) dopamine receptor Ki = 3.981 nM 8.4 Antagonist activity at human dopamine D3 receptor by cell based GTPgammaS bindin... 18248991
D(3) dopamine receptor Ki = 3.981 nM 8.4 Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgamma... 19560918
D(3) dopamine receptor Ki = 3.981 nM 8.4 Binding affinity to human DRD3 receptor by GTPgammaS binding assay 19635669
D(3) dopamine receptor Ki = 6.31 nM 8.2 Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-... 26951894
D(3) dopamine receptor Ki = 6.31 nM 8.2 Displacement of [125I]-7-OH-PIPAT from rat brain dopamine D3 receptor after 45 m... 26786693
D(3) dopamine receptor Ki = 6.457 nM 8.19 Displacement of [3H]-spiperone from human dopamine D3 receptor expressed in CHO-... 27564135
D(3) dopamine receptor Ki = 10.0 nM 8.0 Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iod... 11086728
D(3) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in... 11266169
D(3) dopamine receptor Ki = 10.7 nM 7.97 Inhibition of [125I]-iodosulpiride binding to rat Dopamine D3 receptor expressed... 15916415
D(3) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]N-methylspiperone from human D3 receptor expressed in HEK293... 28186762
D(3) dopamine receptor Ki = 11.2 nM 7.95 Inhibition of [125I]iodosulpiride binding to human Dopamine D3 receptor expresse... 15916415
D(2) dopamine receptor Ki = 398.11 nM 6.4 Displacement of [35S]GTP-gamma-S from human cloned dopamine D2 receptor expresse... 17867665
D(2) dopamine receptor Ki = 398.11 nM 6.4 Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay 18178090
D(2) dopamine receptor Ki = 398.11 nM 6.4 Antagonist activity at dopamine D2 receptor by GTPgammaS binding assay 18248991
D(2) dopamine receptor Ki = 398.11 nM 6.4 Antagonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgamma... 19560918
D(2) dopamine receptor Ki = 398.11 nM 6.4 Binding affinity to human DRD2 receptor by GTPgammaS binding assay 19635669

Literature References

PubMed DOI Target Context # Activities
28186762 10.1021/acs.jmedchem.6b01688 D(3) dopamine receptor 5
28186762 10.1021/acs.jmedchem.6b01688 D(2) dopamine receptor 4
26203768 10.1021/acs.jmedchem.5b00776 Mus musculus 3
18178090 10.1016/j.bmcl.2007.12.042 Unchecked 3
26786693 10.1016/j.bmcl.2015.12.081 D(3) dopamine receptor 3
22871578 10.1016/j.bmcl.2012.07.003 Unchecked 2
28186762 10.1021/acs.jmedchem.6b01688 Unchecked 2
15916415 10.1021/jm040190e D(2) dopamine receptor 2
15916415 10.1021/jm040190e D(3) dopamine receptor 2
17867665 10.1021/jm0705612 D(2) dopamine receptor 1
18248991 10.1016/j.bmcl.2007.12.066 D(3) dopamine receptor 1
18178090 10.1016/j.bmcl.2007.12.042 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1
18178090 10.1016/j.bmcl.2007.12.042 D(3) dopamine receptor 1
17867665 10.1021/jm0705612 Voltage-gated inwardly rectifying potassium channel KCNH2 1
17867665 10.1021/jm0705612 Histamine H1 receptor 1
15916415 10.1021/jm040190e Unchecked 1
15916415 10.1021/jm040190e Dopamine receptors; D2 & D3 1
11086728 10.1016/s0960-894x(00)00505-9 D(3) dopamine receptor 1
11266169 10.1016/s0960-894x(01)00037-3 Dopamine receptors; D2 & D3 1

Data from ChEMBL 36 via Core Engine