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Compound Detail

CHEMBL3613880

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Clc1cccc(N2CCN(CCCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613880
Phase Preclinical
Structure Type MOL
InChI Key XEJNCXFNKSUHHY-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
4.37
ALogP
7
HBA
0
HBD
54.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25Cl2N7
MW 470.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -2.01

Activity Summary

Ki 8 meas. best 9.51
EC50 1 meas. best 6.13

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
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.19 9.19 0.6 1
Unchecked
CHEMBL612545
 Ki 8.48 8.48 3.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.14 7.89 7.3 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.12 7.12 76.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.96 6.96 110.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.13 6.13 741.3 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 dopamine D3 receptor expressed in CHO c... 26299826
5-hydroxytryptamine receptor 2A Ki = 0.64 nM 9.19 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
Unchecked Ki = 3.3 nM 8.48 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
Unchecked Ki = 3.3 nM 8.48 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
D(2) dopamine receptor Ki = 7.3 nM 8.14 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(4) dopamine receptor Ki = 76.0 nM 7.12 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(1A) dopamine receptor Ki = 110.0 nM 6.96 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826
D(2) dopamine receptor EC50 = 741.31 nM 6.13 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826

Literature References

PubMed DOI Target Context # Activities
26299826 10.1016/j.bmc.2015.07.050 D(2) dopamine receptor 7
26299826 10.1016/j.bmc.2015.07.050 Unchecked 5
26299826 10.1016/j.bmc.2015.07.050 D(1A) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 D(3) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 D(4) dopamine receptor 1
26299826 10.1016/j.bmc.2015.07.050 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine