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Compound Detail

CHEMBL269521

MK-212
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Clc1cncc(N2CCNCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269521
Name MK-212
Phase Preclinical
Structure Type MOL
InChI Key CJAWPFJGFFNXQI-UHFFFAOYSA-N
8
Targets
21
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

198.7
MW (Da)
0.54
ALogP
4
HBA
1
HBD
41.0
PSA (Ų)
0.72
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 C8H11ClN4
MW 198.66
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.70

Activity Summary

Ki 10 meas. best 6.75
EC50 8 meas. best 7.55
Kd 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 7.55 7.1725 28.0 4
Unchecked
CHEMBL612545
 Kd 6.82 6.22 150.0 2
5-hydroxytryptamine receptor 1B
CHEMBL3459
 Ki 6.75 5.8033 178.0 3
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.7 6.7 202.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 6.38 6.1475 420.0 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Kd 6.1 6.1 794.3 1
Serotonin 1 (5-HT1) receptor
CHEMBL2095159
 Ki 6.07 6.07 844.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.04 6.04 913.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.47 5.47 3388.4 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 4.68 4.68 20893.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 28.0 nM 7.55 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 28.18 nM 7.55 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
Unchecked Kd = 150.0 nM 6.82 Displacement of [3H]clonidine from alpha-2-adrenergic receptor of calf neocortic... 6298426
5-hydroxytryptamine receptor 2C EC50 = 160.0 nM 6.8 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2C EC50 = 162.18 nM 6.79 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 1B Ki = 178.0 nM 6.75 Binding affinity at rat 5-hydroxytryptamine 1B receptor by [3H]5-HT displacement... 2565400
5-hydroxytryptamine receptor 1A Ki = 202.0 nM 6.7 Binding affinity at rat 5-hydroxytryptamine 1A receptor by [3H]WB-4101 displacem... 2565400
5-hydroxytryptamine receptor 2A EC50 = 420.0 nM 6.38 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 426.58 nM 6.37 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 1A Kd = 794.33 nM 6.1 Binding affinity to 5HT1A receptor 19754201
Serotonin 1 (5-HT1) receptor Ki = 844.0 nM 6.07 Binding affinity determined in radioreceptor binding assay by using [3H]5-HT rad... 2565400
Adrenergic receptor alpha-1 Ki = 913.0 nM 6.04 Binding affinity against rat Alpha-1 adrenergic receptor. 2565400
5-hydroxytryptamine receptor 2A EC50 = 1202.26 nM 5.92 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 1200.0 nM 5.92 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
Unchecked Kd = 2400.0 nM 5.62 Displacement of [3H]prazosin from alpha-1-adrenergic receptor of calf neocortica... 6298426
5-hydroxytryptamine receptor 2C Ki = 3388.44 nM 5.47 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 2C Ki = 3400.0 nM 5.47 Displacement of [3H]mesulergine from human 5HT2C receptor expressed in tsA201 ce... 23301527
5-hydroxytryptamine receptor 1B Ki = 3630.0 nM 5.44 Intrinsic affinity towards serotonin receptor from rat frontal cortex by displac... 4009617
5-hydroxytryptamine receptor 1B Ki = 6000.0 nM 5.22 Intrinsic affinity towards serotonin receptor from rat frontal cortex by displac... 4009617
5-hydroxytryptamine receptor 2A Ki = 20892.96 nM 4.68 Displacement of [3H]ketanserin from human 5HT2A receptor expressed in tsA201 cel... 23301527

Literature References

PubMed DOI Target Context # Activities
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 8
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 8
6298426 10.1021/jm00357a009 Unchecked 3
2565400 10.1021/jm00125a020 Rattus norvegicus 2
4009617 10.1021/jm00145a017 5-hydroxytryptamine receptor 1B 2
2565400 10.1021/jm00125a020 Adrenergic receptor alpha-1 1
2565400 10.1021/jm00125a020 D(1A) dopamine receptor 1
2565400 10.1021/jm00125a020 D(2) dopamine receptor 1
2565400 10.1021/jm00125a020 5-hydroxytryptamine receptor 1A 1
2565400 10.1021/jm00125a020 5-hydroxytryptamine receptor 1B 1
2565400 10.1021/jm00125a020 Serotonin 1 (5-HT1) receptor 1
2565400 10.1021/jm00125a020 Serotonin 2 (5-HT2) receptor 1
19754201 10.1021/jm901096y 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine