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Compound Detail

CHEMBL1627321

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O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1627321
Phase Preclinical
Structure Type MOL
InChI Key TVENMNGVXOQXLP-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

461.4
MW (Da)
3.78
ALogP
4
HBA
3
HBD
71.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26Cl2N4O2
MW 461.39
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.21

Activity Summary

Ki 6 meas. best 9.59
IC50 2 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.59 9.59 0.3 3
D(3) dopamine receptor
CHEMBL234
 IC50 7.59 7.59 25.7 1
Unchecked
CHEMBL612545
 Ki 7.55 7.55 28.4 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.23 7.23 58.3 1
Unchecked
CHEMBL612545
 IC50 6.47 6.47 340.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.98 5.98 1040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.26 nM 9.59 Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells 19331412
D(3) dopamine receptor Ki = 0.26 nM 9.59 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor Ki = 0.26 nM 9.59 Binding Assay: Methods for performing in vitro dopamine receptor binding studies... -
D(3) dopamine receptor IC50 = 25.7 nM 7.59 Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as i... 19331412
Unchecked Ki = 28.4 nM 7.55 Displacement of [125]IABN from human cloned D2 like receptor expressed in HEK293... 19331412
5-hydroxytryptamine receptor 1A Ki = 58.3 nM 7.23 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 19331412
Unchecked IC50 = 340.0 nM 6.47 Antagonist activity at human D2 like receptor expressed in HEK293 cells assessed... 19331412
D(4) dopamine receptor Ki = 1040.0 nM 5.98 Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells 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
19331412 10.1021/jm900095y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine