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Compound Detail

CHEMBL3115578

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O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CNCCN1CCN(c3ccc(I)cc3)CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115578
Phase Preclinical
Structure Type MOL
InChI Key YNLXAVVGSZRKMZ-ZMBIFBSDSA-N
Parent Compound CHEMBL3139302
Active Moiety CHEMBL3139302
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
3.10
ALogP
5
HBA
2
HBD
48.0
PSA (Ų)
0.48
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 C24H30IN3O6
MW 583.42
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

Ki 12 meas. best 8.02
EC50 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 8.8 8.8 1.6 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.02 8.015 9.6 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.66 7.65 21.9 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.18 7.0425 66.1 4
D(1B) dopamine receptor
CHEMBL1850
 Ki 5.46 5.46 3467.4 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.41 5.405 3890.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 1.585 nM 8.8 Agonist activity at human dopamine D2L receptor expressed in HEK293 cells assess... 24325578
D(4) dopamine receptor Ki = 9.55 nM 8.02 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 9.7 nM 8.01 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 21.88 nM 7.66 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 23.0 nM 7.64 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(2) dopamine receptor Ki = 66.07 nM 7.18 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 80.5 nM 7.09 Displacement of [3H]spiperone from low-affinity state of human dopamine D2L rece... 24325578
D(2) dopamine receptor Ki = 95.5 nM 7.02 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(2) dopamine receptor Ki = 131.0 nM 6.88 Displacement of [3H]spiperone from low-affinity state of human dopamine D2S rece... 24325578
D(1B) dopamine receptor Ki = 3480.0 nM 5.46 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 3467.37 nM 5.46 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 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 = 3960.0 nM 5.4 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(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