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Compound Detail

CHEMBL3302600

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COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(F)cc3)C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3302600
Phase Preclinical
Structure Type MOL
InChI Key SVRPCXIKUIQHAL-UHFFFAOYSA-N
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
16
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
1.78
ALogP
6
HBA
2
HBD
85.3
PSA (Ų)
0.62
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 C24H29FN4O4
MW 456.52
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.46

Activity Summary

Ki 3 meas. best 8.52
IC50 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.52 8.52 3.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.92 6.92 121.0 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 IC50 6.46 6.46 347.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.15 6.15 715.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.2 mL.min-1.kg-1 Homo sapiens
CL 17.22 mL.min-1.kg-1 Mus musculus
CL 21.23 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 3.0 nM 8.52 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 1A Ki = 121.0 nM 6.92 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 7 IC50 = 347.0 nM 6.46 Antagonist activity at human 5-HT7 receptor expressed in HEK293 cells assessed a... 26900658
D(2) dopamine receptor Ki = 715.0 nM 6.15 Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HE... 26900658

Literature References

PubMed DOI Target Context # Activities
29439902 10.1016/j.bmcl.2018.02.003 ADMET 6
29439902 10.1016/j.bmcl.2018.02.003 Mus musculus 6
29439902 10.1016/j.bmcl.2018.02.003 Rattus norvegicus 3
26900658 10.1016/j.ejmech.2016.02.024 Unchecked 2
26900658 10.1016/j.ejmech.2016.02.024 5-hydroxytryptamine receptor 7 2
26900658 10.1016/j.ejmech.2016.02.024 Liver microsome 2
29439902 10.1016/j.bmcl.2018.02.003 Cytochrome P450 2D6 2
29439902 10.1016/j.bmcl.2018.02.003 HEK293 2
29439902 10.1016/j.bmcl.2018.02.003 HepG2 2
26900658 10.1016/j.ejmech.2016.02.024 D(2) dopamine receptor 1
26900658 10.1016/j.ejmech.2016.02.024 Cytochrome P450 3A4 1
29439902 10.1016/j.bmcl.2018.02.003 No relevant target 1
29439902 10.1016/j.bmcl.2018.02.003 Unchecked 1
29439902 10.1016/j.bmcl.2018.02.003 Salmonella typhimurium 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 7 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine