Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3613875

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=Cc1cnn2ccc(-n3cc(CCCCN4CCN(c5cccc(Cl)c5Cl)CC4)nn3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613875
Phase Preclinical
Structure Type MOL
InChI Key YMUDLHBKUTXRGL-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
4.18
ALogP
8
HBA
0
HBD
71.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25Cl2N7O
MW 498.42
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.80

Activity Summary

Ki 8 meas. best 8.36
EC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.36 8.36 4.4 1
Unchecked
CHEMBL612545
 Ki 8.08 7.84 8.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.82 7.82 15.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.29 7.125 51.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.16 5.945 691.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.85 5.85 1400.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.4 nM 8.36 Displacement of [3H]spiperone from human dopamine D3 receptor expressed in CHO c... 26299826
Unchecked Ki = 8.4 nM 8.08 Displacement of [3H]prazosin from adrenergic alpha1 receptor in porcine cerebral... 26299826
5-hydroxytryptamine receptor 2A Ki = 15.0 nM 7.82 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... 26299826
Unchecked Ki = 25.0 nM 7.6 Displacement of [3H]WAY100635 from 5-HT1A receptor in porcine cerebral cortex ho... 26299826
D(2) dopamine receptor Ki = 51.0 nM 7.29 Displacement of [3H]spiperone from human dopamine D2S receptor expressed in CHO ... 26299826
D(2) dopamine receptor Ki = 110.0 nM 6.96 Displacement of [3H]spiperone from human dopamine D2L receptor expressed in CHO ... 26299826
D(2) dopamine receptor EC50 = 691.83 nM 6.16 Activity at dopamine D2S receptor (unknown origin) expressed in HEK293 cell memb... 26299826
D(4) dopamine receptor Ki = 1400.0 nM 5.85 Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO... 26299826
D(1A) dopamine receptor Ki = 1500.0 nM 5.82 Displacement of [3H]SCH23990 from human dopamine D1 receptor expressed in CHO ce... 26299826
D(2) dopamine receptor EC50 = 1862.09 nM 5.73 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