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Compound Detail

CHEMBL426863

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O=C(NCCCCN1CCN(c2cccc(F)c2F)CC1)c1cc2ccc1CCc1ccc(cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426863
Phase Preclinical
Structure Type MOL
InChI Key DHFUVVTYPXJZAP-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
5.18
ALogP
3
HBA
1
HBD
35.6
PSA (Ų)
0.45
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 C31H35F2N3O
MW 503.64
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.67

Activity Summary

Ki 8 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.72 8.72 1.9 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.75 7.75 18.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.46 7.19 35.0 2
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 7.35 7.35 45.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.54 6.54 290.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.24 6.24 570.0 1
Serotonin 2 (5-HT2) receptor
CHEMBL2095200
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.9 nM 8.72 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cells 16759104
D(4) dopamine receptor Ki = 18.0 nM 7.75 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cells 16759104
D(2) dopamine receptor Ki = 35.0 nM 7.46 Displacement of [3H]spiperone from human D2 short receptor expressed in CHO cell... 16759104
Adrenergic receptor alpha-1 Ki = 45.0 nM 7.35 Displacement of [3H]prazosin from alpha-1 adrenergic receptor of porcine cortica... 16759104
D(2) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]spiperone from human D2 long receptor expressed in CHO cells 16759104
5-hydroxytryptamine receptor 1A Ki = 290.0 nM 6.54 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor of porcine cortical membrane 16759104
D(1A) dopamine receptor Ki = 570.0 nM 6.24 Displacement of [3H]SCH 23390 from D1 receptor of porcine striatal membrane 16759104
Serotonin 2 (5-HT2) receptor Ki = 1200.0 nM 5.92 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