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Compound Detail

CHEMBL3613878

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Clc1cccc(N2CCN(CCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613878
Phase Preclinical
Structure Type MOL
InChI Key HMVJSLZLZZJKHU-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
3.59
ALogP
7
HBA
0
HBD
54.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21Cl2N7
MW 442.35
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -2.15

Activity Summary

Ki 8 meas. best 9.41
EC50 2 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.41 9.205 0.4 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.66 8.66 2.2 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.15 8.15 7.1 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.0 7.83 10.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.92 6.92 120.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.75 6.75 180.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.32 6.14 478.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.39 nM 9.41 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
Unchecked Ki = 0.99 nM 9.0 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(3) dopamine receptor Ki = 2.2 nM 8.66 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
5-hydroxytryptamine receptor 2A Ki = 7.1 nM 8.15 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(2) dopamine receptor Ki = 10.0 nM 8.0 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 22.0 nM 7.66 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(1A) dopamine receptor Ki = 120.0 nM 6.92 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826
D(4) dopamine receptor Ki = 180.0 nM 6.75 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(2) dopamine receptor EC50 = 478.63 nM 6.32 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826
D(2) dopamine receptor EC50 = 1096.48 nM 5.96 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 3
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