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Compound Detail

CHEMBL125902

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Fc1ccc2[nH]cc(CCCNCCOc3cccc4nccnc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125902
Phase Preclinical
Structure Type MOL
InChI Key VWAVMVBNSJOHSA-UHFFFAOYSA-N
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
3.85
ALogP
4
HBA
2
HBD
62.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN4O
MW 364.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.94

Activity Summary

Ki 3 meas. best 8.92
EC50 2 meas. best 7.86
IC50 1 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium-dependent serotonin transporter
CHEMBL313
 Ki 8.92 8.92 1.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.01 8.01 9.8 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.86 7.6 13.7 2
Sodium-dependent serotonin transporter
CHEMBL228
 IC50 7.7 7.7 20.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.28 7.28 52.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium-dependent serotonin transporter Ki = 1.2 nM 8.92 Binding affinity against serotonin transporter in rat cortical tissues using rad... 15239661
5-hydroxytryptamine receptor 1A Ki = 9.8 nM 8.01 Binding affinity against human 5-hydroxytryptamine 1A receptor in CHO cells labe... 15239661
5-hydroxytryptamine receptor 1A EC50 = 13.7 nM 7.86 Effective concentration against human 5-hydroxytryptamine 1A receptor using cAMP... 15239661
Sodium-dependent serotonin transporter IC50 = 20.0 nM 7.7 Inhibition concentration against [3H]5-HT uptake by human serotonin transporter ... 15239661
5-hydroxytryptamine receptor 1A EC50 = 46.0 nM 7.34 Effective concentration against binding of radioligand [35S]GTP-gamma-S in CHO c... 15239661
Adrenergic receptor alpha-1 Ki = 52.0 nM 7.28 Binding affinity against rat cortical alpha-1 adrenergic receptor labeled with [... 15239661

Literature References

PubMed DOI Target Context # Activities
15239661 10.1021/jm0304010 5-hydroxytryptamine receptor 1A 5
15239661 10.1021/jm0304010 Sodium-dependent serotonin transporter 2
15239661 10.1021/jm0304010 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine