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

CHEMBL4085752

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/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085752
Phase Preclinical
Structure Type MOL
InChI Key NROVFAZNNKPZNQ-YZSQISJMSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
2.60
ALogP
10
HBA
2
HBD
104.3
PSA (Ų)
0.23
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 C24H29N5O5
MW 467.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.02

Activity Summary

Ki 14 meas. best 8.96
EC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 8.96 8.2675 1.1 4
Unchecked
CHEMBL612545
 Ki 7.8 7.3525 16.0 4
D(3) dopamine receptor
CHEMBL234
 Ki 7.52 7.49 30.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.21 7.03 62.0 2
D(2) dopamine receptor
CHEMBL217
 EC50 6.77 6.77 170.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.22 6.115 600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 1.1 nM 8.96 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
Unchecked Ki = 16.0 nM 7.8 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
Unchecked Ki = 23.0 nM 7.64 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
D(2) dopamine receptor Ki = 29.0 nM 7.54 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 30.0 nM 7.52 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 35.0 nM 7.46 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 62.0 nM 7.21 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 89.0 nM 7.05 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
Unchecked Ki = 120.0 nM 6.92 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
D(4) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
D(2) dopamine receptor EC50 = 170.0 nM 6.77 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
5-hydroxytryptamine receptor 2A Ki = 600.0 nM 6.22 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802
5-hydroxytryptamine receptor 2A Ki = 980.0 nM 6.01 Displacement of [3H]ketanserin from human 5-HT2AR expressed in HEK293T cell memb... 28870802

Literature References

PubMed DOI Target Context # Activities
28870802 10.1016/j.bmc.2017.08.037 D(2) dopamine receptor 14
28870802 10.1016/j.bmc.2017.08.037 Unchecked 4
28870802 10.1016/j.bmc.2017.08.037 D(1A) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(3) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(4) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 D(1B) dopamine receptor 2
28870802 10.1016/j.bmc.2017.08.037 5-hydroxytryptamine receptor 2A 2

Data from ChEMBL 36 via Core Engine