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Compound Detail

CHEMBL2436555

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Cl.NC1=Nc2ccc(Cl)cc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2436555
Phase Preclinical
Structure Type MOL
InChI Key QFNMPNWOYBWECY-UHFFFAOYSA-N
Parent Compound CHEMBL1188501
Active Moiety CHEMBL1188501
14
Targets
26
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

181.6
MW (Da)
1.39
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9Cl2N3
MW 218.09
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -0.41

Activity Summary

Ki 25 meas. best 7.47
IC50 1 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 7.47 7.285 34.0 2
5-hydroxytryptamine receptor 3A
CHEMBL4972
 Ki 7.1 7.1 80.0 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.61 6.61 243.0 2
5-hydroxytryptamine receptor 3A
CHEMBL4972
 IC50 6.58 6.58 260.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.55 6.525 283.0 2
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 6.33 6.315 466.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.25 6.25 562.3 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.2 6.195 631.0 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 6.17 6.17 684.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.1 6.09 794.3 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.94 5.94 1148.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.88 5.88 1318.3 2
Unchecked
CHEMBL612545
 Ki 5.6 5.59 2511.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.29 5.265 5128.6 2
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.21 5.21 6146.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 3A Ki = 34.0 nM 7.47 Displacement of [3H]GR65630 from 5-HT3 receptor (unknown origin) expressed in mo... 24035337
5-hydroxytryptamine receptor 3A Ki = 80.0 nM 7.1 Displacement of [3H]GR65630 from human 5-HT3 receptor expressed in African green... 24035337
5-hydroxytryptamine receptor 3A Ki = 80.0 nM 7.1 Displacement of [3H]LY278584 from mouse 5-HT3A receptor 24035337
Alpha-2B adrenergic receptor Ki = 245.47 nM 6.61 Displacement of [3H]Rauwolscine from human recombinant alpha2B-adrenoceptor expr... 24035337
Alpha-2B adrenergic receptor Ki = 243.0 nM 6.61 Displacement of [3H]Rauwolscine from human recombinant alpha2B-adrenoceptor expr... 24035337
5-hydroxytryptamine receptor 3A IC50 = 260.0 nM 6.58 Antagonist activity at mouse 5-HT3A receptor expressed in Xenopus oocytes assess... 24035337
Alpha-2A adrenergic receptor Ki = 283.0 nM 6.55 Displacement of [3H]Rauwolscine from human recombinant alpha2A-adrenoceptor expr... 24035337
Alpha-2A adrenergic receptor Ki = 316.23 nM 6.5 Displacement of [3H]Rauwolscine from human recombinant alpha2A-adrenoceptor expr... 24035337
5-hydroxytryptamine receptor 5A Ki = 466.0 nM 6.33 Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in CHO ... 24035337
5-hydroxytryptamine receptor 5A Ki = 501.19 nM 6.3 Displacement of [3H]LSD from human recombinant 5-HT5A receptor expressed in CHO ... 24035337
5-hydroxytryptamine receptor 2B Ki = 562.34 nM 6.25 Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK ... 24035337
5-hydroxytryptamine receptor 2B Ki = 565.0 nM 6.25 Displacement of [3H]LSD from human recombinant 5-HT2B receptor expressed in HEK ... 24035337
5-hydroxytryptamine receptor 2C Ki = 630.96 nM 6.2 Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed... 24035337
5-hydroxytryptamine receptor 2C Ki = 644.0 nM 6.19 Displacement of [3H]Mesulergine from human recombinant 5-HT2C receptor expressed... 24035337
5-hydroxytryptamine receptor 1D Ki = 684.0 nM 6.17 Displacement of [3H]5-CT from human recombinant 5-HT1D receptor expressed in HEK... 24035337
Alpha-2C adrenergic receptor Ki = 794.33 nM 6.1 Displacement of [3H]Rauwolscine from human recombinant alpha2C-adrenoceptor expr... 24035337
Alpha-2C adrenergic receptor Ki = 840.0 nM 6.08 Displacement of [3H]Rauwolscine from human recombinant alpha2C-adrenoceptor expr... 24035337
5-hydroxytryptamine receptor 7 Ki = 1148.15 nM 5.94 Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK c... 24035337
5-hydroxytryptamine receptor 7 Ki = 1159.0 nM 5.94 Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in HEK c... 24035337
5-hydroxytryptamine receptor 2A Ki = 1318.26 nM 5.88 Displacement of [3H]Ketanserin from human recombinant 5-HT2A receptor expressed ... 24035337

Literature References

PubMed DOI Target Context # Activities
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 3A 5
24035337 10.1016/j.bmcl.2013.08.072 Unchecked 4
24035337 10.1016/j.bmcl.2013.08.072 Mus musculus 3
24035337 10.1016/j.bmcl.2013.08.072 Sigma non-opioid intracellular receptor 1 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 1D 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 2A 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 2B 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 2C 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 5A 2
24035337 10.1016/j.bmcl.2013.08.072 5-hydroxytryptamine receptor 7 2
24035337 10.1016/j.bmcl.2013.08.072 Alpha-2A adrenergic receptor 2
24035337 10.1016/j.bmcl.2013.08.072 Alpha-2B adrenergic receptor 2
24035337 10.1016/j.bmcl.2013.08.072 Alpha-2C adrenergic receptor 2
24035337 10.1016/j.bmcl.2013.08.072 D(4) dopamine receptor 2
24035337 10.1016/j.bmcl.2013.08.072 No relevant target 1
24035337 10.1016/j.bmcl.2013.08.072 Sodium-dependent serotonin transporter 1
24035337 10.1016/j.bmcl.2013.08.072 Translocator protein 1
24035337 10.1016/j.bmcl.2013.08.072 Mu-type opioid receptor 1
24035337 10.1016/j.bmcl.2013.08.072 Muscarinic acetylcholine receptor M5 1
24035337 10.1016/j.bmcl.2013.08.072 Muscarinic acetylcholine receptor M4 1

Data from ChEMBL 36 via Core Engine