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Compound Detail

CHEMBL4104013

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O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4104013
Phase Preclinical
Structure Type MOL
InChI Key VQKRYESCJYNAOI-UHFFFAOYSA-N
3
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

408.5
MW (Da)
2.06
ALogP
6
HBA
1
HBD
82.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N4O4
MW 408.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.21

Activity Summary

EC50 4 meas. best 10.02
Ki 4 meas. best 8.77
IC50 2 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL217
 EC50 10.02 9.6075 0.1 4
D(2) dopamine receptor
CHEMBL217
 Ki 8.77 8.765 1.7 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.25 6.25 562.3 2
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 5.37 5.37 4259.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor EC50 = 0.0955 nM 10.02 Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells ass... 25590655
D(2) dopamine receptor EC50 = 0.096 nM 10.02 Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells ass... 25590655
D(2) dopamine receptor EC50 = 0.631 nM 9.2 Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells ass... 25590655
D(2) dopamine receptor EC50 = 0.64 nM 9.19 Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells ass... 25590655
D(2) dopamine receptor Ki = 1.7 nM 8.77 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... 25590655
D(2) dopamine receptor Ki = 1.738 nM 8.76 Displacement of [3H]-raclopride from human dopamine D2L receptor expressed in F1... 25590655
5-hydroxytryptamine receptor 2A Ki = 562.34 nM 6.25 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... 25590655
5-hydroxytryptamine receptor 2A Ki = 568.0 nM 6.25 Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in F1pIn CHO... 25590655
Melanin-concentrating hormone receptor 1 IC50 = 4265.8 nM 5.37 Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... 25590655
Melanin-concentrating hormone receptor 1 IC50 = 4259.0 nM 5.37 Displacement of [3H]NMS from human mAChR1 receptor expressed in F1pIn CHO cells ... 25590655

Literature References

PubMed DOI Target Context # Activities
25590655 10.1021/jm5013243 D(2) dopamine receptor 9
25590655 10.1021/jm5013243 Melanin-concentrating hormone receptor 1 4
25590655 10.1021/jm5013243 5-hydroxytryptamine receptor 2A 4

Data from ChEMBL 36 via Core Engine