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Compound Detail

CHEMBL10780

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NCC(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10780
Phase Preclinical
Structure Type MOL
InChI Key RXMTUVIKZRXSSM-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

197.3
MW (Da)
2.78
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H15N
MW 197.28
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness 0.02

Activity Summary

Ki 6 meas. best 5.38
EC50 2 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.7 6.7 200.0 1
Trace amine-associated receptor 1
CHEMBL5857
 EC50 5.47 5.47 3400.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.38 5.35 4140.0 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.24 5.24 5700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 200.0 nM 6.7 Inhibition of CRT CVIET haplotype mutant in chloroquine-resistant Plasmodium fal... 27173385
Trace amine-associated receptor 1 EC50 = 3400.0 nM 5.47 Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA1... 18602830
5-hydroxytryptamine receptor 2A Ki = 4140.0 nM 5.38 Displacement of [3H]ketanserein from 5HT2A receptor F340L mutant expressed in NI... 18847250
5-hydroxytryptamine receptor 2A Ki = 4610.0 nM 5.34 Binding affinity was performed using [3H]ketanserin as the radioligand and stabl... 11931619
5-hydroxytryptamine receptor 2A Ki = 4610.0 nM 5.34 Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells 18847250
5-hydroxytryptamine receptor 2A Ki = 4610.0 nM 5.34 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in cells 19700330
5-hydroxytryptamine receptor 2A Ki = 5700.0 nM 5.24 Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells ... 11229772

Literature References

PubMed DOI Target Context # Activities
27173385 10.1016/j.ejmech.2016.04.058 Plasmodium falciparum 11
27173385 10.1016/j.ejmech.2016.04.058 Unchecked 6
6747990 10.1021/jm00374a022 Mus musculus 5
27173385 10.1016/j.ejmech.2016.04.058 Chloroquine resistance transporter 5
27173385 10.1016/j.ejmech.2016.04.058 No relevant target 3
18847250 10.1021/jm800771x 5-hydroxytryptamine receptor 2A 2
18602830 10.1016/j.bmc.2008.06.009 Trace amine-associated receptor 1 2
19345586 10.1016/j.bmc.2009.03.025 Glutamate NMDA receptor 2
11931619 10.1021/jm010354g 5-hydroxytryptamine receptor 2A 1
11229772 10.1016/s0960-894x(01)00010-5 5-hydroxytryptamine receptor 2A 1
19700330 10.1016/j.bmc.2009.08.016 5-hydroxytryptamine receptor 2A 1
19700330 10.1016/j.bmc.2009.08.016 Histamine H1 receptor 1

Data from ChEMBL 36 via Core Engine