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Compound Detail

CHEMBL4085920

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CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085920
Phase Preclinical
Structure Type MOL
InChI Key UXRJVZYJCCSIAH-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

503.6
MW (Da)
3.77
ALogP
7
HBA
1
HBD
78.7
PSA (Ų)
0.49
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32F3N7O
MW 503.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.96

Activity Summary

Ki 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.92 8.92 1.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.7 6.535 200.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.57 5.57 2700.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.33 5.33 4700.0 1
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.24 5.24 5700.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.12 5.12 7500.0 1
Unchecked
CHEMBL612545
 Ki 5.01 5.01 9800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 1.2 nM 8.92 Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membr... 28495386
D(2) dopamine receptor Ki = 200.0 nM 6.7 Displacement of [3H]spiperone from human D2-short receptor expressed in CHO cell... 28495386
D(2) dopamine receptor Ki = 430.0 nM 6.37 Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell ... 28495386
5-hydroxytryptamine receptor 2A Ki = 2700.0 nM 5.57 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293T c... 28495386
D(4) dopamine receptor Ki = 4700.0 nM 5.33 Displacement of [3H]spiperone from human D4 receptor expressed in CHO cell membr... 28495386
D(1B) dopamine receptor Ki = 5700.0 nM 5.24 Displacement of [3H]SCH23990 from human D5 receptor expressed in HEK293T cell me... 28495386
D(1A) dopamine receptor Ki = 7500.0 nM 5.12 Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell me... 28495386
Unchecked Ki = 9800.0 nM 5.01 Displacement of [3H]WAY600135 from porcine cerebral cortex 5-HT1A receptor 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 Unchecked 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 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine