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Compound Detail

CHEMBL1774535

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O=C(NCCC(F)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774535
Phase Preclinical
Structure Type MOL
InChI Key VIHBCLOGDPFGGP-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

463.4
MW (Da)
4.75
ALogP
3
HBA
2
HBD
51.4
PSA (Ų)
0.53
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 C23H25Cl2FN4O
MW 463.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.40

Activity Summary

Ki 5 meas. best 8.4
IC50 2 meas. best 6.28
EC50 1 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.4 8.4 4.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.67 6.67 212.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.65 6.65 223.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.28 6.28 526.0 1
D(3) dopamine receptor
CHEMBL234
 IC50 6.28 6.095 520.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 5.67 5.67 2140.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.47 5.47 3360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 4.0 nM 8.4 Displacement of [125I]-IABN from human dopamine D3 receptor expressed in HEK293 ... 21495689
5-hydroxytryptamine receptor 2A Ki = 212.0 nM 6.67 Displacement of [125I]DOI from 5HT2A receptor 21495689
5-hydroxytryptamine receptor 1A Ki = 223.0 nM 6.65 Displacement of [3H]8-OH-DPAT from 5HT1A receptor 21495689
D(3) dopamine receptor IC50 = 520.0 nM 6.28 Antagonist activity at human dopamine D3 receptor expressed in CHOp cells assess... 21495689
D(2) dopamine receptor Ki = 526.0 nM 6.28 Displacement of [125I]-IABN from human dopamine D2L receptor expressed in HEK293... 21495689
D(3) dopamine receptor IC50 = 1220.0 nM 5.91 Antagonist activity at human dopamine D3 receptor expressed in CHO-K1 cells asse... 21495689
5-hydroxytryptamine receptor 1A EC50 = 2140.0 nM 5.67 Agonist activity at 5HT1A receptor assessed as stimulation of [35S]GTPgammaS bin... 21495689
D(4) dopamine receptor Ki = 3360.0 nM 5.47 Displacement of [125I]-IABN from human dopamine D4 receptor expressed in HEK293 ... 21495689

Literature References

PubMed DOI Target Context # Activities
21495689 10.1021/jm200288r D(3) dopamine receptor 3
21495689 10.1021/jm200288r 5-hydroxytryptamine receptor 1A 3
21495689 10.1021/jm200288r D(2) dopamine receptor 2
21495689 10.1021/jm200288r 5-hydroxytryptamine receptor 2A 1
21495689 10.1021/jm200288r D(4) dopamine receptor 1
21495689 10.1021/jm200288r Unchecked 1
21495689 10.1021/jm200288r Dopamine receptors; D3 & D4 1

Data from ChEMBL 36 via Core Engine