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Compound Detail

CHEMBL511879

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CN1C(=N)N/C(=C/c2c[nH]c3cc(Br)ccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL511879
Phase Preclinical
Structure Type MOL
InChI Key AKOYYWJWILIASW-NYYWCZLTSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

319.2
MW (Da)
2.27
ALogP
2
HBA
3
HBD
72.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C13H11BrN4O
MW 319.16
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.17

Activity Summary

Ki 5 meas. best 6.72
IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.72 6.72 190.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.72 5.68 1916.0 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 5.38 5.38 4158.0 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.27 5.27 5355.0 1
Plasmepsin II
CHEMBL4414
 IC50 4.28 4.23 53000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2B Ki = 190.0 nM 6.72 Displacement of [3H]LSD from human recombinant 5HT2B receptor stably expressed i... 24084296
5-hydroxytryptamine receptor 2C Ki = 1916.0 nM 5.72 Displacement of [3H]mesulergine from human recombinant 5HT2C receptor expressed ... 24084296
5-hydroxytryptamine receptor 2C Ki = 2300.0 nM 5.64 Displacement of [3H]mesulergine form human cloned 5HT2C receptor expressed in af... 11975483
5-hydroxytryptamine receptor 2A Ki = 4158.0 nM 5.38 Displacement of [3H]ketanserin from rat 5HT2A receptor stably expressed in 3T3 c... 24084296
5-hydroxytryptamine receptor 5A Ki = 5355.0 nM 5.27 Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in Flp-I... 24084296
Plasmepsin II IC50 = 53000.0 nM 4.28 Inhibition of Plasmodium falciparum plasmepsin-2 by FRET assay 11975483
Plasmepsin II IC50 = 66000.0 nM 4.18 Inhibition of Plasmodium falciparum plasmepsin-2 by fluorescence polarization as... 11975483

Literature References

PubMed DOI Target Context # Activities
11975483 10.1021/np010471e 5-hydroxytryptamine receptor 2A 2
11975483 10.1021/np010471e Unchecked 2
11975483 10.1021/np010471e Plasmepsin II 2
11975483 10.1021/np010471e Plasmodium falciparum 1
11975483 10.1021/np010471e 5-hydroxytryptamine receptor 2C 1
11975483 10.1021/np010471e Serotonin 2 receptors; 5-HT2a & 5-HT2c 1
11975483 10.1021/np010471e Vero 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 1A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 5A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 2A 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 2C 1
24084296 10.1016/j.bmc.2013.09.011 5-hydroxytryptamine receptor 2B 1

Data from ChEMBL 36 via Core Engine