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Compound Detail

CHEMBL3613879

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Clc1cccc(N2CCN(CCCc3cn(-c4ccn5nccc5c4)nn3)CC2)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613879
Phase Preclinical
Structure Type MOL
InChI Key ILRFVZOWNPFKOR-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

456.4
MW (Da)
3.98
ALogP
7
HBA
0
HBD
54.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23Cl2N7
MW 456.38
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.11

Activity Summary

Ki 8 meas. best 8.44
EC50 1 meas. best 5.95

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.44 8.07 3.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 8.28 8.28 5.3 1
D(3) dopamine receptor
CHEMBL234
 Ki 8.07 8.07 8.5 1
D(4) dopamine receptor
CHEMBL219
 Ki 7.38 7.38 42.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.27 7.08 54.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.96 6.96 110.0 1
D(2) dopamine receptor
CHEMBL217
 EC50 5.95 5.95 1122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 3.6 nM 8.44 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
5-hydroxytryptamine receptor 2A Ki = 5.3 nM 8.28 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
D(3) dopamine receptor Ki = 8.5 nM 8.07 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
Unchecked Ki = 20.0 nM 7.7 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(4) dopamine receptor Ki = 42.0 nM 7.38 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(2) dopamine receptor Ki = 54.0 nM 7.27 Displacement of [3H]spiperone from human dopamine D2S 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 Ki = 130.0 nM 6.89 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor EC50 = 1122.02 nM 5.95 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