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Compound Detail

CHEMBL267723

IOLOPRIDE
🧪 Phase II
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🧪 Phase II
CCN1CCC[C@H]1CNC(=O)c1c(OC)ccc(I)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267723
Name IOLOPRIDE
Phase Phase II
Structure Type MOL
InChI Key CANPFCFJURGKAX-JTQLQIEISA-N

Known Names

(s)-(-)-ibzm
7
Targets
17
Activities
3
Assay Types
0
PK Parameters
14
Publications
1
Known Names

Molecular Properties

404.2
MW (Da)
2.22
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem io-; -pride

Extended Properties

Molecular Formula C15H21IN2O3
MW 404.25
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.78

Activity Summary

Ki 11 meas. best 9.58
IC50 5 meas. best 8.92
Kd 1 meas. best 9.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.58 9.3833 0.3 3
D(2) dopamine receptor
CHEMBL339
 Kd 9.37 9.37 0.4 1
D(1A) dopamine receptor
CHEMBL265
 IC50 8.92 8.92 1.2 1
D(2) dopamine receptor
CHEMBL339
 IC50 8.92 8.72 1.2 3
D(2) dopamine receptor
CHEMBL217
 Ki 8.38 8.38 4.2 2
D(3) dopamine receptor
CHEMBL234
 Ki 8.38 8.38 4.2 1
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.24 6.24 570.0 1
Unchecked
CHEMBL612545
 Ki 5.96 5.7933 1100.0 3
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.261 nM 9.58 Competitive binding assay against Dopamine receptor D2 in rat striatal membranes... 2136916
D(2) dopamine receptor Ki = 0.43 nM 9.37 Inhibition constant against dopamine receptor D2 in rat 8093734
D(2) dopamine receptor Kd = 0.43 nM 9.37 Evaluated in vivo for the affinity towards Dopamine receptor D2 of rat striatal ... 2136916
D(2) dopamine receptor Ki = 0.633 nM 9.2 Inhibitory constant against binding of [125I]- IBZM to rat striatal membrane 2966245
D(1A) dopamine receptor IC50 = 1.2 nM 8.92 In vivo binding affinity against dopamine (D1) receptor in rat caudate-putamen t... 14592497
D(2) dopamine receptor IC50 = 1.2 nM 8.92 In vivo binding affinity against dopamine (D2) receptor in rat caudate-putamen t... 14592497
D(2) dopamine receptor IC50 = 1.71 nM 8.77 In vivo inhibitory activity against dopamine (D2) receptor in rat caudate-putame... 14592497
D(2) dopamine receptor IC50 = 3.4 nM 8.47 In vitro binding affinity at Dopamine receptor D2 in rat by displacing [3H]- spi... 4040977
D(3) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]spiperone from dopamine D3 receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]spiperone from dopamine D2long receptor in CHO cells 17765546
D(2) dopamine receptor Ki = 4.2 nM 8.38 Displacement of [3H]spiperone from dopamine D2short receptor in CHO cells 17765546
Unchecked IC50 = 300.0 nM 6.52 Displacement of [125I]CCL5 from HCMV US28 receptor 20031418
D(4) dopamine receptor Ki = 570.0 nM 6.24 Displacement of [3H]spiperone from dopamine D4.4 receptor in CHO cells 17765546
Unchecked Ki = 1100.0 nM 5.96 Displacement of [3H]8HO-DPAT from serotonin 5-HT1A receptor in pig striatal memb... 17765546
Unchecked Ki = 1900.0 nM 5.72 Displacement of [3H]prazosin from adrenergic-alpha-1 receptor in pig striatal me... 17765546
Unchecked Ki = 2000.0 nM 5.7 Displacement of [3H]ketanserin from serotonin 5-HT2 receptor in pig striatal mem... 17765546
D(1A) dopamine receptor Ki = 12000.0 nM 4.92 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
4040977 10.1021/jm00147a025 Rattus norvegicus 2
14592497 10.1016/j.bmcl.2003.08.063 D(2) dopamine receptor 2
14592497 10.1016/j.bmcl.2003.08.063 D(1A) dopamine receptor 2
2136916 10.1021/jm00163a029 D(2) dopamine receptor 2
17765546 10.1016/j.bmc.2007.07.017 D(2) dopamine receptor 2
4040977 10.1021/jm00147a025 D(2) dopamine receptor 1
8093734 10.1021/jm00054a005 D(2) dopamine receptor 1
2966245 10.1021/jm00400a027 D(2) dopamine receptor 1
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
20031418 10.1016/j.bmc.2009.11.060 Unchecked 1

Data from ChEMBL 36 via Core Engine