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Compound Detail

CHEMBL3115575

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCc1cccc(I)c1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115575
Phase Preclinical
Structure Type MOL
InChI Key YQZZGWRXVUXVCC-PKLMIRHRSA-N
Parent Compound CHEMBL3139554
Active Moiety CHEMBL3139554
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 -0.13

Activity Summary

Ki 14 meas. best 9.02
EC50 1 meas. best 10.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 10.5 10.5 0.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 9.02 9.015 1.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.99 7.89 1.0 6
D(3) dopamine receptor
CHEMBL234
 Ki 8.54 8.32 2.9 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.41 5.39 3890.4 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.34 5.335 4570.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.03162 nM 10.5 Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assess... 24325578
D(4) dopamine receptor Ki = 0.955 nM 9.02 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 0.97 nM 9.01 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 1.023 nM 8.99 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(2) dopamine receptor Ki = 2.06 nM 8.69 Displacement of [3H]spiperone from high-affinity state of human dopamine D2L rec... 24325578
D(3) dopamine receptor Ki = 2.884 nM 8.54 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 7.87 nM 8.1 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 28.84 nM 7.54 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 30.8 nM 7.51 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 33.88 nM 7.47 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 72.9 nM 7.14 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(1A) dopamine receptor Ki = 3890.45 nM 5.41 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 4290.0 nM 5.37 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 4570.88 nM 5.34 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 4640.0 nM 5.33 Displacement of [3H]SCH23390 from human dopamine D5 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