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Compound Detail

CHEMBL209876

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COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL209876
Phase Preclinical
Structure Type MOL
InChI Key OWMILJDHSTVDQS-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

532.1
MW (Da)
5.56
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38ClN3O2
MW 532.13
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.52

Activity Summary

Ki 8 meas. best 9.34
EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.34 9.34 0.5 1
D(3) dopamine receptor
CHEMBL234
 EC50 7.75 7.75 18.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.66 7.66 22.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.55 7.465 28.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.48 7.48 33.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.1 7.1 80.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 6.33 6.33 470.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.01 6.01 970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.46 nM 9.34 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 16759104
D(3) dopamine receptor EC50 = 18.0 nM 7.75 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as... 16759104
5-hydroxytryptamine receptor 1A Ki = 22.0 nM 7.66 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane 16759104
D(2) dopamine receptor Ki = 28.0 nM 7.55 Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cell... 16759104
D(4) dopamine receptor Ki = 33.0 nM 7.48 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 42.0 nM 7.38 Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells 16759104
Adrenergic receptor alpha-1 Ki = 80.0 nM 7.1 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of porcine cortica... 16759104
Serotonin 2 (5-HT2) receptor Ki = 470.0 nM 6.33 Displacement of [3H]ketanserin from 5-HT2 receptor of porcine cortical membrane 16759104
D(1A) dopamine receptor Ki = 970.0 nM 6.01 Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane 16759104

Literature References

PubMed DOI Target Context # Activities
16759104 10.1021/jm060138d D(3) dopamine receptor 3
16759104 10.1021/jm060138d D(2) dopamine receptor 2
16759104 10.1021/jm060138d D(1A) dopamine receptor 1
16759104 10.1021/jm060138d D(4) dopamine receptor 1
16759104 10.1021/jm060138d 5-hydroxytryptamine receptor 1A 1
16759104 10.1021/jm060138d Serotonin 2 (5-HT2) receptor 1
16759104 10.1021/jm060138d Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine