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Compound Detail

CHEMBL4064974

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O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1cc2ccccn2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064974
Phase Preclinical
Structure Type MOL
InChI Key ASYRWYXXPRLTPR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.01
ALogP
6
HBA
1
HBD
62.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30FN5O2
MW 439.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.84

Activity Summary

Ki 8 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.51 9.51 0.3 1
Unchecked
CHEMBL612545
 Ki 8.19 8.19 6.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.68 7.545 21.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.8 6.8 160.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.28 6.28 520.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.07 6.07 860.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.31 nM 9.51 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membr... 28495386
Unchecked Ki = 6.5 nM 8.19 Displacement of [3H]WAY600135 from porcine cerebral cortex 5-HT1A receptor 28495386
D(2) dopamine receptor Ki = 21.0 nM 7.68 Displacement of [3H]spiperone from human D2-short receptor expressed in CHO cell... 28495386
D(2) dopamine receptor Ki = 39.0 nM 7.41 Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell ... 28495386
D(4) dopamine receptor Ki = 160.0 nM 6.8 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cell membr... 28495386
5-hydroxytryptamine receptor 2A Ki = 520.0 nM 6.28 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28495386
D(1A) dopamine receptor Ki = 860.0 nM 6.07 Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell me... 28495386
D(1B) dopamine receptor Ki = 3800.0 nM 5.42 Displacement of [3H]SCH23990 from human D5 receptor expressed in HEK293T cell me... 28495386

Literature References

PubMed DOI Target Context # Activities
28495386 10.1016/j.bmc.2017.04.036 D(2) dopamine receptor 2
28495386 10.1016/j.bmc.2017.04.036 D(1A) dopamine receptor 1
28495386 10.1016/j.bmc.2017.04.036 D(1B) dopamine receptor 1
28495386 10.1016/j.bmc.2017.04.036 D(3) dopamine receptor 1
28495386 10.1016/j.bmc.2017.04.036 D(4) dopamine receptor 1
28495386 10.1016/j.bmc.2017.04.036 Unchecked 1
28495386 10.1016/j.bmc.2017.04.036 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine