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Compound Detail

CHEMBL3115576

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccccc1I)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115576
Phase Preclinical
Structure Type MOL
InChI Key HFCWEPPDBZXYEG-XFULWGLBSA-N
Parent Compound CHEMBL3139455
Active Moiety CHEMBL3139455
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.2
MW (Da)
3.48
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20INO6
MW 485.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.19

Activity Summary

Ki 10 meas. best 9.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 Ki 9.79 7.94 0.2 6
D(3) dopamine receptor
CHEMBL234
 Ki 8.78 8.765 1.7 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 6.38 6.37 416.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.1622 nM 9.79 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(2) dopamine receptor Ki = 0.68 nM 9.17 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(3) dopamine receptor Ki = 1.66 nM 8.78 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 1.79 nM 8.75 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 29.51 nM 7.53 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 51.2 nM 7.29 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 83.18 nM 7.08 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 166.0 nM 6.78 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(1A) dopamine receptor Ki = 416.87 nM 6.38 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 436.0 nM 6.36 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578

Literature References

PubMed DOI Target Context # Activities
24325578 10.1021/jm401384w D(2) dopamine receptor 6
24325578 10.1021/jm401384w D(3) dopamine receptor 2
24325578 10.1021/jm401384w D(1A) dopamine receptor 2
24325578 10.1021/jm401384w Unchecked 1
24325578 10.1021/jm401384w D(1B) dopamine receptor 1
24325578 10.1021/jm401384w D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine