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Compound Detail

CHEMBL40082

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CCN1CCN(C)C[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL40082
Phase Preclinical
Structure Type MOL
InChI Key WKQKHFBNIGVTEQ-GFCCVEGCSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

354.9
MW (Da)
1.76
ALogP
5
HBA
2
HBD
56.8
PSA (Ų)
0.84
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 C17H27ClN4O2
MW 354.88
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serotonin 3 (5-HT3) receptor
CHEMBL2094116
 IC50 8.54 8.54 2.9 4
D(3) dopamine receptor
CHEMBL3138
 IC50 7.82 7.82 15.1 1
D(2) dopamine receptor
CHEMBL339
 IC50 7.46 7.46 34.6 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serotonin 3 (5-HT3) receptor IC50 = 2.9 nM 8.54 Binding affinity against 5-hydroxytryptamine 3 receptor in rat cortical membrane... 9871571
Serotonin 3 (5-HT3) receptor IC50 = 2.9 nM 8.54 Inhibition of [3H]GR-65630 binding to rat cortical membrane 5-hydroxytryptamine ... 9873388
Serotonin 3 (5-HT3) receptor IC50 = 2.86 nM 8.54 Concentration of compound required to inhibit the binding of radioligand [3H]GR-... 12593651
Serotonin 3 (5-HT3) receptor IC50 = 2.86 nM 8.54 Concentration required to inhibit the binding of radioligand [3H]GR-65630 to ser... 12593651
D(3) dopamine receptor IC50 = 15.1 nM 7.82 Concentration of compound required to inhibit the binding of radioligand [3H](R)... 12593651
D(2) dopamine receptor IC50 = 35.0 nM 7.46 Binding affinity against dopamine D2 receptor in rat brain synaptic membrane usi... 9871571
D(2) dopamine receptor IC50 = 35.0 nM 7.46 Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2 9873388
D(2) dopamine receptor IC50 = 34.6 nM 7.46 Concentration of compound required to inhibit the binding of radioligand [3H]-sp... 12593651
D(2) dopamine receptor IC50 = 34.6 nM 7.46 Inhibition of the binding of radioligand [3H]spiperone to dopamine receptor D2 i... 12593651

Literature References

PubMed DOI Target Context # Activities
12593651 10.1021/jm020270n Canis familiaris 4
12593651 10.1021/jm020270n Serotonin 3 (5-HT3) receptor 2
12593651 10.1021/jm020270n D(2) dopamine receptor 2
9871571 10.1016/s0960-894x(98)00078-x Serotonin 3 (5-HT3) receptor 1
9871571 10.1016/s0960-894x(98)00078-x D(2) dopamine receptor 1
9873388 10.1016/s0960-894x(98)00258-3 D(2) dopamine receptor 1
9873388 10.1016/s0960-894x(98)00258-3 Serotonin 3 (5-HT3) receptor 1
12593651 10.1021/jm020270n 5-hydroxytryptamine receptor 4 1
12593651 10.1021/jm020270n D(3) dopamine receptor 1

Data from ChEMBL 36 via Core Engine