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Compound Detail

CHEMBL4790600

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CC1(C)Cc2cccc(OCCNCC3(F)CCN(C(=O)c4ccc(F)c(Cl)c4)CC3)c2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4790600
Phase Preclinical
Structure Type MOL
InChI Key BXPJDTCYZQOTIA-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

479.0
MW (Da)
4.81
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClF2N2O3
MW 478.97
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.02

Activity Summary

Ki 6 meas. best 11.0
EC50 4 meas. best 10.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 11.0 11.0 0.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 10.99 8.9825 0.0 4
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 7.76 7.76 17.4 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.6 7.57 25.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 0.01 nM 11.0 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A EC50 = 0.01023 nM 10.99 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 0.3236 nM 9.49 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 32883072
5-hydroxytryptamine receptor 1A EC50 = 6.607 nM 8.18 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
Adrenergic receptor alpha-1 Ki = 17.38 nM 7.76 Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cortex membr... 32883072
Alpha-1A adrenergic receptor Ki = 25.0 nM 7.6 Radioligand Binding Assay: Alpha1-adrenergic Receptor: Radioligand binding was p... -
D(2) dopamine receptor Ki = 25.0 nM 7.6 Radioligand Binding Assay: D2 Dopamine Receptor:Radioligand binding was performe... -
D(2) dopamine receptor Ki = 28.84 nM 7.54 Displacement of [3H]methylspiperone from human D2 receptor stably expressed in C... 32883072
5-hydroxytryptamine receptor 1A EC50 = 53.7 nM 7.27 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072

Literature References

PubMed DOI Target Context # Activities
32883072 10.1021/acs.jmedchem.0c00814 5-hydroxytryptamine receptor 1A 15
32883072 10.1021/acs.jmedchem.0c00814 Adrenergic receptor alpha-1 1
32883072 10.1021/acs.jmedchem.0c00814 D(2) dopamine receptor 1
32883072 10.1021/acs.jmedchem.0c00814 Unchecked 1
32883072 10.1021/acs.jmedchem.0c00814 ADMET 1

Data from ChEMBL 36 via Core Engine