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Compound Detail

CHEMBL14374

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COc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL14374
Phase Preclinical
Structure Type MOL
InChI Key WBGZTUVFDUVQKY-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
5.20
ALogP
5
HBA
1
HBD
76.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F3N4O3
MW 444.41
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.64

Activity Summary

Ki 6 meas. best 9.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 9.2 9.2 0.6 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 7.3 7.3 50.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.1 6.1 794.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C Ki = 0.631 nM 9.2 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2C in HEK293 ... 10737744
5-hydroxytryptamine receptor 2C Ki = 0.631 nM 9.2 Binding affinity towards human cloned 5-hydroxytryptamine 2C receptor of HEK293 ... 10969986
5-hydroxytryptamine receptor 2B Ki = 50.12 nM 7.3 Binding affinities towards human cloned 5-hydroxytryptamine 2B receptor in HEK29... 10737744
5-hydroxytryptamine receptor 2B Ki = 50.12 nM 7.3 Binding affinity towards human cloned 5-HT2B receptor of HEK293 cells by displac... 10969986
5-hydroxytryptamine receptor 2A Ki = 794.33 nM 6.1 Binding affinity towards human cloned 5-hydroxytryptamine receptor 2A in HEK293 ... 10737744
5-hydroxytryptamine receptor 2A Ki = 794.33 nM 6.1 Binding affinity towards human cloned 5-hydroxytryptamine 2A receptor of HEK293 ... 10969986

Literature References

PubMed DOI Target Context # Activities
10737744 10.1021/jm990388c 5-hydroxytryptamine receptor 2A 1
10737744 10.1021/jm990388c 5-hydroxytryptamine receptor 2B 1
10737744 10.1021/jm990388c 5-hydroxytryptamine receptor 2C 1
10737744 10.1021/jm990388c Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
10737744 10.1021/jm990388c Serotonin receptor (2b and 2c) 1
10737744 10.1021/jm990388c Cytochrome P450 1A2 1
10737744 10.1021/jm990388c Rattus norvegicus 1
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2C 1
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2A 1
10969986 10.1016/s0960-894x(00)00364-4 5-hydroxytryptamine receptor 2B 1
10969986 10.1016/s0960-894x(00)00364-4 Rattus norvegicus 1
10969986 10.1016/s0960-894x(00)00364-4 Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
10969986 10.1016/s0960-894x(00)00364-4 Serotonin receptor (2b and 2c) 1

Data from ChEMBL 36 via Core Engine