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Compound Detail

CHEMBL3115574

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1ccc(I)cc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115574
Phase Preclinical
Structure Type MOL
InChI Key DMOZXVVVBNCPLW-PKLMIRHRSA-N
Parent Compound CHEMBL3139450
Active Moiety CHEMBL3139450
5
Targets
15
Activities
2
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 -0.09

Activity Summary

Ki 14 meas. best 8.81
EC50 1 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 9.2 9.2 0.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.81 8.805 1.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.69 7.6317 2.0 6
D(3) dopamine receptor
CHEMBL234
 Ki 8.25 8.055 5.6 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.45 5.435 3548.1 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.09 5.075 8128.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.631 nM 9.2 Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assess... 24325578
D(4) dopamine receptor Ki = 1.549 nM 8.81 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 1.59 nM 8.8 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 2.042 nM 8.69 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(2) dopamine receptor Ki = 3.79 nM 8.42 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(3) dopamine receptor Ki = 5.623 nM 8.25 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 13.9 nM 7.86 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 35.48 nM 7.45 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 51.8 nM 7.29 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 81.28 nM 7.09 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 140.0 nM 6.85 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(1B) dopamine receptor Ki = 3548.13 nM 5.45 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 3790.0 nM 5.42 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 8128.31 nM 5.09 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 8670.0 nM 5.06 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 8
24325578 10.1021/jm401384w D(1B) dopamine receptor 2
24325578 10.1021/jm401384w D(4) dopamine receptor 2
24325578 10.1021/jm401384w D(3) dopamine receptor 2
24325578 10.1021/jm401384w D(1A) dopamine receptor 2
24325578 10.1021/jm401384w Unchecked 1

Data from ChEMBL 36 via Core Engine