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Compound Detail

CHEMBL3613874

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O=Cc1cnn2ccc(-n3cc(CCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613874
Phase Preclinical
Structure Type MOL
InChI Key CGJFUPKHNBCZFP-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
3.79
ALogP
8
HBA
0
HBD
71.6
PSA (Ų)
0.37
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 C23H23Cl2N7O
MW 484.39
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.89

Activity Summary

Ki 8 meas. best 8.59
EC50 2 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.59 8.17 2.6 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.42 8.295 3.8 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.16 8.16 6.9 1
D(3) dopamine receptor
CHEMBL234
 Ki 7.92 7.92 12.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.89 6.89 130.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 6.72 6.37 190.6 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.6 nM 8.59 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
D(2) dopamine receptor Ki = 3.8 nM 8.42 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 6.7 nM 8.17 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
5-hydroxytryptamine receptor 2A Ki = 6.9 nM 8.16 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(3) dopamine receptor Ki = 12.0 nM 7.92 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
Unchecked Ki = 18.0 nM 7.75 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(4) dopamine receptor Ki = 130.0 nM 6.89 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(2) dopamine receptor EC50 = 190.55 nM 6.72 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826
D(1A) dopamine receptor Ki = 210.0 nM 6.68 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826
D(2) dopamine receptor EC50 = 954.99 nM 6.02 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