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Compound Detail

CHEMBL210461

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O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL210461
Phase Preclinical
Structure Type MOL
InChI Key ACKGCCXJFAZCFF-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

536.5
MW (Da)
6.21
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35Cl2N3O
MW 536.55
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.63

Activity Summary

Ki 8 meas. best 8.44
EC50 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.44 8.44 3.6 1
D(3) dopamine receptor
CHEMBL234
 EC50 6.96 6.96 110.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.92 6.92 120.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.85 6.755 140.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 6.32 6.32 480.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.18 6.18 660.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.55 5.55 2800.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 3.6 nM 8.44 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 16759104
D(3) dopamine receptor EC50 = 110.0 nM 6.96 Intrinsic activity at human D3 receptor expressed in CHO dhfr- cells assessed as... 16759104
D(4) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cell... 16759104
D(2) dopamine receptor Ki = 220.0 nM 6.66 Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells 16759104
Adrenergic receptor alpha-1 Ki = 480.0 nM 6.32 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of porcine cortica... 16759104
5-hydroxytryptamine receptor 1A Ki = 660.0 nM 6.18 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane 16759104
D(1A) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane 16759104
Serotonin 2 (5-HT2) receptor Ki = 3500.0 nM 5.46 Displacement of [3H]ketanserin from 5-HT2 receptor of porcine cortical 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