Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3115577

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(O)C(=O)O.Oc1ccc2c(c1)O[C@@H](CN1CCN(c3ccc(I)cc3)CC1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115577
Phase Preclinical
Structure Type MOL
InChI Key FVHZJJVJUCEXMZ-FSRHSHDFSA-N
Parent Compound CHEMBL3139633
Active Moiety CHEMBL3139633
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

450.3
MW (Da)
3.51
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25IN2O6
MW 540.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.56

Activity Summary

Ki 8 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 7.84 7.84 14.3 2
D(3) dopamine receptor
CHEMBL234
 Ki 7.62 7.62 24.0 2
D(1B) dopamine receptor
CHEMBL1850
 Ki 4.76 4.755 17378.0 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 4.52 4.425 30199.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 14.3 nM 7.84 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(4) dopamine receptor Ki = 14.45 nM 7.84 Displacement of [3H]spiperone from human dopamine D4 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 24.2 nM 7.62 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(3) dopamine receptor Ki = 23.99 nM 7.62 Displacement of [3H]spiperone from human dopamine D3 receptor transfected in HEK... 24325578
D(1B) dopamine receptor Ki = 17378.01 nM 4.76 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1B) dopamine receptor Ki = 17800.0 nM 4.75 Displacement of [3H]SCH23390 from human dopamine D5 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 30199.52 nM 4.52 Displacement of [3H]SCH23390 from human dopamine D1 receptor transfected in HEK2... 24325578
D(1A) dopamine receptor Ki = 46500.0 nM 4.33 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 3
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