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Compound Detail

CHEMBL397103

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C=CCN1CCC[C@H]1CNC(=O)c1cc(I)ccc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397103
Phase Preclinical
Structure Type MOL
InChI Key XMDJBMQNVMNFTN-ZDUSSCGKSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
2.68
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.59
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 C16H21IN2O2
MW 400.26
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.40

Activity Summary

Ki 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 7.96 7.96 11.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.85 7.835 14.0 2
Unchecked
CHEMBL612545
 Ki 6.77 6.03 170.0 3
D(4) dopamine receptor
CHEMBL219
 Ki 6.2 6.2 630.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 11.0 nM 7.96 Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 15.0 nM 7.82 Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells 17765546
Unchecked Ki = 170.0 nM 6.77 Displacement of [3H]8HO-DPAT from serotonin 5-HT1A receptor in pig striatal memb... 17765546
D(4) dopamine receptor Ki = 630.0 nM 6.2 Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells 17765546
Unchecked Ki = 2000.0 nM 5.7 Displacement of [3H]prazosin from adrenergic-alpha-1 receptor in pig striatal me... 17765546
Unchecked Ki = 2400.0 nM 5.62 Displacement of [3H]ketanserin from serotonin 5-HT2 receptor in pig striatal mem... 17765546
D(1A) dopamine receptor Ki = 13000.0 nM 4.89 Displacement of [3H]SCH23990 from dopamine D1 receptor in pig striatal membrane 17765546

Literature References

PubMed DOI Target Context # Activities
17765546 10.1016/j.bmc.2007.07.017 Unchecked 3
17765546 10.1016/j.bmc.2007.07.017 D(2) dopamine receptor 2
17765546 10.1016/j.bmc.2007.07.017 No relevant target 1
17765546 10.1016/j.bmc.2007.07.017 D(4) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(3) dopamine receptor 1
17765546 10.1016/j.bmc.2007.07.017 D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine