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Compound Detail

CHEMBL4289783

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Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289783
Phase Preclinical
Structure Type MOL
InChI Key GPVZPQVIHIFYGO-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
13
PK Parameters
11
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
5.87
ALogP
2
HBA
1
HBD
22.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F2N3
MW 431.53
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

Ki 4 meas. best 8.48
IC50 3 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.48 8.48 3.3 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.92 7.735 12.0 2
Sodium-dependent serotonin transporter
CHEMBL313
 IC50 7.6 7.175 25.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.55 7.55 28.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.78 4.78 16660.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 536.1 ng.hr.mL-1 Rattus norvegicus
AUC 898.2 ng.hr.mL-1 Rattus norvegicus
AUC 286.7 ng.hr.mL-1 Rattus norvegicus
AUC 327.8 ng.hr.mL-1 Rattus norvegicus
CL 29.8 mL.min-1.g-1 Rattus norvegicus
Cmax 200.91 nM Rattus norvegicus
Cmax 793.46 nM Rattus norvegicus
F 68.5 % Rattus norvegicus
T1/2 0.775 hr Rattus norvegicus
T1/2 6.1 hr Rattus norvegicus
T1/2 3.3 hr Rattus norvegicus
Tmax 1.7 hr Rattus norvegicus
Tmax 0.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 3.3 nM 8.48 Displacement of [3H]LSD from recombinant human 5-HT7 receptor expressed in CHO c... 29291438
5-hydroxytryptamine receptor 1A Ki = 12.0 nM 7.92 Displacement of [3H]8-OH-DAPT from 5-HT1A receptor in human HEK293 cells measure... 36202190
Sodium-dependent serotonin transporter IC50 = 25.0 nM 7.6 Inhibition of [3H]serotonin reuptake in rat brain synaptosomes SERT after 15 min... 29291438
5-hydroxytryptamine receptor 1A Ki = 28.0 nM 7.55 Displacement of [3H]8-OH-DPAT from recombinant human 5-HT1A receptor expressed i... 29291438
Alpha-1A adrenergic receptor Ki = 28.0 nM 7.55 Displacement of [3H]prazosin from alpha1-adrenoceptor (unknown origin) in cerebr... 29291438
Sodium-dependent serotonin transporter IC50 = 177.0 nM 6.75 Inhibition of serotonin transporter in rat brain tissue assessed as inhibition o... 36202190
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16660.0 nM 4.78 Inhibition of human ERG expressed in CHO-K1 cells assessed as reduction in tail ... 29291438

Literature References

PubMed DOI Target Context # Activities
29291438 10.1016/j.ejmech.2017.12.063 ADMET 18
29291438 10.1016/j.ejmech.2017.12.063 Rattus norvegicus 17
29291438 10.1016/j.ejmech.2017.12.063 Mus musculus 8
29291438 10.1016/j.ejmech.2017.12.063 Sodium-dependent serotonin transporter 2
29291438 10.1016/j.ejmech.2017.12.063 5-hydroxytryptamine receptor 1A 2
29291438 10.1016/j.ejmech.2017.12.063 5-hydroxytryptamine receptor 7 2
29291438 10.1016/j.ejmech.2017.12.063 Alpha-1A adrenergic receptor 1
29291438 10.1016/j.ejmech.2017.12.063 Unchecked 1
29291438 10.1016/j.ejmech.2017.12.063 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36202190 10.1016/j.bmcl.2022.129006 Sodium-dependent serotonin transporter 1
36202190 10.1016/j.bmcl.2022.129006 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine