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

CHEMBL4068561

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=c1ccc2c(N3CCN(CCCCOc4ccn5ncc(/C=N/O)c5c4)CC3)ccc(O)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068561
Phase Preclinical
Structure Type MOL
InChI Key KHNMKPXPIOAOHB-WPWMEQJKSA-N
5
Targets
17
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
2.67
ALogP
9
HBA
3
HBD
118.7
PSA (Ų)
0.15
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 C25H28N6O4
MW 476.54
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.90

Activity Summary

Ki 13 meas. best 9.27
EC50 4 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.27 8.8575 0.5 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.57 8.555 2.7 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.96 7.735 11.0 2
Unchecked
CHEMBL612545
 Ki 7.89 7.58 13.0 4
D(2) dopamine receptor
CHEMBL217
 EC50 7.34 7.25 46.0 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.54 nM 9.27 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 1.3 nM 8.89 Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 1.6 nM 8.8 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 2.7 nM 8.57 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(3) dopamine receptor Ki = 2.9 nM 8.54 Displacement of [3H]spiperone from human D3R expressed in CHO cell membranes 28870802
D(2) dopamine receptor Ki = 3.4 nM 8.47 Displacement of [3H]spiperone from human D2LR expressed in CHO cell membranes 28870802
D(4) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 13.0 nM 7.89 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
Unchecked Ki = 29.0 nM 7.54 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
D(4) dopamine receptor Ki = 31.0 nM 7.51 Displacement of [3H]spiperone from human D4R expressed in CHO cell membranes 28870802
Unchecked Ki = 33.0 nM 7.48 Displacement of [3H]WAY100635 from 5-HT1AR in porcine cerebral cortex homogenate... 28870802
Unchecked Ki = 39.0 nM 7.41 Displacement of [3H]prazosin from 5-sigma1 receptor in porcine cerebral cortex h... 28870802
D(2) dopamine receptor EC50 = 46.0 nM 7.34 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
D(2) dopamine receptor EC50 = 55.0 nM 7.26 Agonist activity at human D2SR expressed in HEK293 cell membranes co-expressing ... 28870802
D(2) dopamine receptor EC50 = 58.0 nM 7.24 Agonist activity at human D2SR expressed in HEK293 cell membranes co-expressing ... 28870802
D(2) dopamine receptor EC50 = 70.0 nM 7.16 Agonist activity at human D2SR expressed in HEK293 cells incubated for 5 hrs by ... 28870802
5-hydroxytryptamine receptor 2A Ki = 5400.0 nM 5.27 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