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Compound Detail

CHEMBL69584

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O=C(CN1CCN(Cc2ccc(Cl)cc2)CC1)N1CCc2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL69584
Phase Preclinical
Structure Type MOL
InChI Key UHEJJZNLPMHGJA-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

369.9
MW (Da)
3.05
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24ClN3O
MW 369.90
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.67

Activity Summary

Ki 9 meas. best 8.8
IC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.8 8.8 1.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.8 8.8 1.6 3
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.06 7.06 88.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 7.06 7.06 88.0 1
Alpha adrenergic receptor 1A and 1B
CHEMBL2111476
 Ki 7.06 7.06 88.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 6.16 6.16 690.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.16 6.16 690.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 1.6 nM 8.8 Inhibitory concentration against dopamine receptor D4 16220969
D(4) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]-YM 09151 from D4 receptor 12639562
D(4) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement. 10999484
D(4) dopamine receptor Ki = 1.6 nM 8.8 Binding affinity towards human Dopamine Receptor D4 was determined via standard ... 12372512
Adrenergic receptor alpha-1 IC50 = 88.0 nM 7.06 Inhibitory concentration against alpha adrenergic receptor 16220969
Adrenergic receptor alpha-1 Ki = 88.0 nM 7.06 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of rat brain homog... 12639562
Alpha adrenergic receptor 1A and 1B Ki = 88.0 nM 7.06 Binding affinity at Alpha-1 adrenergic receptor in rat brain homogenates by [3H]... 10999484
Adrenergic receptor alpha-1 Ki = 88.0 nM 7.06 Binding affinity towards Alpha-1 adrenergic receptor via standard competitive di... 12372512
D(2) dopamine receptor IC50 = 690.0 nM 6.16 Inhibitory concentration against dopamine receptor D2 16220969
D(2) dopamine receptor Ki = 690.0 nM 6.16 Displacement of [3H]-YM 09151 from D2 receptor 12639562
D(2) dopamine receptor Ki = 690.0 nM 6.16 Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement. 10999484
D(2) dopamine receptor Ki = 690.0 nM 6.16 Binding affinity towards human Dopamine receptor D2 was determined via standard ... 12372512

Literature References

PubMed DOI Target Context # Activities
12639562 10.1016/s0960-894x(02)01056-9 D(2) dopamine receptor 1
12639562 10.1016/s0960-894x(02)01056-9 D(4) dopamine receptor 1
12639562 10.1016/s0960-894x(02)01056-9 Adrenergic receptor alpha-1 1
10999484 10.1016/s0960-894x(00)00421-2 D(2) dopamine receptor 1
10999484 10.1016/s0960-894x(00)00421-2 D(4) dopamine receptor 1
10999484 10.1016/s0960-894x(00)00421-2 Alpha adrenergic receptor 1A and 1B 1
12372512 10.1016/s0960-894x(02)00655-8 D(2) dopamine receptor 1
12372512 10.1016/s0960-894x(02)00655-8 D(4) dopamine receptor 1
12372512 10.1016/s0960-894x(02)00655-8 Adrenergic receptor alpha-1 1
16220969 10.1021/jm058225d D(4) dopamine receptor 1
16220969 10.1021/jm058225d D(2) dopamine receptor 1
16220969 10.1021/jm058225d Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine