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Compound Detail

CHEMBL320597

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Cc1ccc(CN2CCN(CC(=O)N3c4ccccc4C[C@H]3C)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320597
Phase Preclinical
Structure Type MOL
InChI Key BKDQVRCFIJMWOR-LJQANCHMSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

363.5
MW (Da)
3.09
ALogP
3
HBA
0
HBD
26.8
PSA (Ų)
0.84
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 C23H29N3O
MW 363.50
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.47

Activity Summary

Ki 11 meas. best 8.7
IC50 3 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.7 8.7 2.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.7 8.7 2.0 4
D(2) dopamine receptor
CHEMBL217
 IC50 6.95 6.95 113.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.95 6.95 113.0 3
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.27 6.27 532.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.01 6.01 976.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 IC50 5.95 5.95 1118.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.95 5.95 1118.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 2.0 nM 8.7 Inhibitory concentration against dopamine receptor D4 16220969
D(4) dopamine receptor Ki = 2.0 nM 8.7 Binding affinity towards Dopamine receptor D4 was determined via standard compet... 12372513
D(4) dopamine receptor Ki = 2.0 nM 8.7 Inhibition of human dopamine D4 receptor 28489950
D(4) dopamine receptor Ki = 1.995 nM 8.7 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor expressed ... 29589445
D(4) dopamine receptor Ki = 2.0 nM 8.7 Binding affinity to D4R (unknown origin) assessed as inhibition constant 33422983
D(2) dopamine receptor IC50 = 113.0 nM 6.95 Inhibitory concentration against dopamine receptor D2 16220969
D(2) dopamine receptor Ki = 113.0 nM 6.95 Binding affinity towards Dopamine receptor D2 was determined via standard compet... 12372513
D(2) dopamine receptor Ki = 113.0 nM 6.95 Inhibition of human dopamine D2 receptor 28489950
D(2) dopamine receptor Ki = 113.0 nM 6.95 Binding affinity to D2R (unknown origin) assessed as inhibition constant 33422983
Sodium-dependent serotonin transporter Ki = 532.0 nM 6.27 Compound was evaluated for its inhibitory activity against the Serotonin transpo... 12372513
Delta-type opioid receptor Ki = 976.0 nM 6.01 Compound was evaluated for its inhibitory activity against the Opioid receptor d... 12372513
Adrenergic receptor alpha-1 IC50 = 1118.0 nM 5.95 Inhibitory concentration against alpha adrenergic receptor 16220969
Adrenergic receptor alpha-1 Ki = 1118.0 nM 5.95 Inhibition of alpha1 adrenergic receptor (unknown origin) 28489950

Literature References

PubMed DOI Target Context # Activities
12372513 10.1016/s0960-894x(02)00656-x D(2) dopamine receptor 1
12372513 10.1016/s0960-894x(02)00656-x D(4) dopamine receptor 1
12372513 10.1016/s0960-894x(02)00656-x Adrenergic receptor alpha-1 1
12372513 10.1016/s0960-894x(02)00656-x Rattus norvegicus 1
12372513 10.1016/s0960-894x(02)00656-x Sodium-dependent serotonin transporter 1
12372513 10.1016/s0960-894x(02)00656-x Delta-type opioid receptor 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
28489950 10.1021/acs.jmedchem.7b00151 D(2) dopamine receptor 1
28489950 10.1021/acs.jmedchem.7b00151 Adrenergic receptor alpha-1 1
28489950 10.1021/acs.jmedchem.7b00151 D(4) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 D(4) dopamine receptor 1
29589445 10.1021/acs.jmedchem.8b00265 Unchecked 1
33422983 10.1016/j.ejmech.2020.113141 D(2) dopamine receptor 1
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine