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Compound Detail

CHEMBL1627319

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COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627319
Phase Preclinical
Structure Type MOL
InChI Key WBKIGDGNXRRXNA-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

549.4
MW (Da)
3.35
ALogP
6
HBA
2
HBD
78.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28IN3O4
MW 549.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

Ki 6 meas. best 8.66
IC50 2 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.66 8.48 2.2 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.84 7.84 14.5 1
Unchecked
CHEMBL612545
 IC50 6.39 6.39 405.0 1
Unchecked
CHEMBL612545
 Ki 6.37 6.37 430.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.89 5.89 1290.0 1
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.43 5.43 3690.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 2.2 nM 8.66 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 2.2 nM 8.66 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 7.5 nM 8.12 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor IC50 = 14.5 nM 7.84 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
Unchecked IC50 = 405.0 nM 6.39 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
Unchecked Ki = 430.0 nM 6.37 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
D(4) dopamine receptor Ki = 1290.0 nM 5.89 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 19331412
D(1A) dopamine receptor Ki = 3690.0 nM 5.43 Displacement of [3H]SCH23390 from D1 receptor 19331412

Literature References

PubMed DOI Target Context # Activities
19331412 10.1021/jm900095y Unchecked 4
19331412 10.1021/jm900095y D(3) dopamine receptor 2
19331412 10.1021/jm900095y D(4) dopamine receptor 1
19331412 10.1021/jm900095y D(1A) dopamine receptor 1

Data from ChEMBL 36 via Core Engine