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Compound Detail

CHEMBL6004129

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COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6004129
Phase Preclinical
Structure Type MOL
InChI Key ZQIBMJPPTOOPCH-UHFFFAOYSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
3.01
ALogP
6
HBA
1
HBD
63.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O4
MW 411.50
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.24

Activity Summary

Ki 9 meas. best 9.52
IC50 6 meas. best 9.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.52 9.52 0.3 2
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.19 9.19 0.7 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 IC50 9.01 9.01 1.0 2
D(2) dopamine receptor
CHEMBL217
 IC50 9.01 9.01 1.0 1
Unchecked
CHEMBL612545
 IC50 9.01 9.01 1.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.93 6.93 118.0 3
5-hydroxytryptamine receptor 2A
CHEMBL224
 IC50 6.58 6.58 262.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.3 nM 9.52 Binding Assay: Receptor Source: Human recombinant expressed in CHO cells Radiol... -
D(2) dopamine receptor Ki = 0.3 nM 9.52 Binding Assay: Dopamine, D2S: Materials and Methods: Receptor Source: Human rec... -
D(2) dopamine receptor Ki = 0.3 nM 9.52 Radioligand Binding Assay: Dopamine, D2s: Radioligand: [3H]Spiperone (20-60 Ci/m... -
5-hydroxytryptamine receptor 1A Ki = 0.65 nM 9.19 Binding Assay: Receptor Source: Human recombinant expressed in HEK-293 cells Ra... -
5-hydroxytryptamine receptor 1A Ki = 0.65 nM 9.19 Binding Assay: Serotonin, 5HT1A:Receptor Source: Human recombinant expressed in ... -
5-hydroxytryptamine receptor 1A Ki = 0.65 nM 9.19 Radioligand Binding Assay: Serotonin, 5HT1A: Materials and Methods:Receptor Sour... -
Unchecked IC50 = 0.98 nM 9.01 Binding Assay: Receptor Source: Human recombinant expressed in CHO cells Radiol... -
5-hydroxytryptamine receptor 1A IC50 = 0.97 nM 9.01 Binding Assay: Receptor Source: Human recombinant expressed in HEK-293 cells Ra... -
D(2) dopamine receptor IC50 = 0.98 nM 9.01 Binding Assay: Dopamine, D2S: Materials and Methods: Receptor Source: Human rec... -
5-hydroxytryptamine receptor 1A IC50 = 0.97 nM 9.01 Binding Assay: Serotonin, 5HT1A:Receptor Source: Human recombinant expressed in ... -
5-hydroxytryptamine receptor 2A Ki = 118.0 nM 6.93 Binding Assay: Receptor Source: Human Cortex Radioligand: [3H]-Ketanserin (60-9... -
5-hydroxytryptamine receptor 2A Ki = 118.0 nM 6.93 Binding Assay: Serotonin, 5HT2A :Materials and Methods: Receptor Source: Human ... -
5-hydroxytryptamine receptor 2A Ki = 118.0 nM 6.93 Radioligand Binding Assay: Serotonin, 5HT1A: Materials and Methods:Receptor Sour... -
5-hydroxytryptamine receptor 2A IC50 = 262.0 nM 6.58 Binding Assay: Receptor Source: Human Cortex Radioligand: [3H]-Ketanserin (60-9... -
5-hydroxytryptamine receptor 2A IC50 = 262.0 nM 6.58 Binding Assay: Serotonin, 5HT2A :Materials and Methods: Receptor Source: Human ... -

Data from ChEMBL 36 via Core Engine