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

CHEMBL272873

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
FCCOc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272873
Phase Preclinical
Structure Type MOL
InChI Key DCOWEWUTRNVNCR-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.00
ALogP
5
HBA
0
HBD
33.0
PSA (Ų)
0.68
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 C20H23FN4O
MW 354.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.88

Activity Summary

Ki 8 meas. best 7.55
EC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 Ki 7.55 5.93 28.0 3
D(3) dopamine receptor
CHEMBL234
 Ki 5.06 5.06 8700.0 1
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.85 4.85 14000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.48 4.48 33000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.18 4.14 66000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 18.0 nM 7.75 Agonist activity at rat dopamine D4.2 receptor expressed in CHO10001A cells asse... 18307287
Unchecked Ki = 28.0 nM 7.55 Displacement of [3H]spiperone from cloned human dopamine D4.4 receptor expressed... 18307287
Unchecked Ki = 4500.0 nM 5.35 Displacement of [3H]prazosin from adrenergic alpha1 receptor in pig cortical mem... 18307287
D(3) dopamine receptor Ki = 8700.0 nM 5.06 Displacement of [3H]spiperone from cloned human dopamine D3 receptor expressed i... 18307287
Unchecked Ki = 13000.0 nM 4.89 Displacement of [3H]8-OH-DPAT from 5HT1A receptor in pig cortical membranes 18307287
5-hydroxytryptamine receptor 2A Ki = 14000.0 nM 4.85 Displacement of [3H]ketanserin from 5HT2 receptor in pig cortical membranes 18307287
D(1A) dopamine receptor Ki = 33000.0 nM 4.48 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 18307287
D(2) dopamine receptor Ki = 66000.0 nM 4.18 Displacement of [3H]spiperone from cloned human dopamine D2L receptor expressed ... 18307287
D(2) dopamine receptor Ki = 79000.0 nM 4.1 Displacement of [3H]spiperone from cloned human dopamine D2S receptor expressed ... 18307287

Literature References

PubMed DOI Target Context # Activities
18307287 10.1021/jm701375u Unchecked 8
18307287 10.1021/jm701375u D(2) dopamine receptor 2
18307287 10.1021/jm701375u D(3) dopamine receptor 1
18307287 10.1021/jm701375u D(1A) dopamine receptor 1
18307287 10.1021/jm701375u 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine