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Compound Detail

CHEMBL236696

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Clc1ccc2c(N3CCNCC3)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236696
Phase Preclinical
Structure Type MOL
InChI Key DNXNPMDUDGUXOB-UHFFFAOYSA-N
6
Targets
13
Activities
3
Assay Types
1
PK Parameters
19
Publications
0
Known Names

Molecular Properties

247.7
MW (Da)
2.30
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14ClN3
MW 247.73
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.28

Activity Summary

IC50 10 meas. best 6.52
Kd 2 meas. best 7.12
Ki 1 meas. best 3.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-2 adrenergic receptor
CHEMBL210
 Kd 7.12 7.1 76.5 2
Plasmodium falciparum
CHEMBL364
 IC50 6.52 6.0471 300.0 7
HeLa
CHEMBL399
 IC50 4.56 4.56 27580.0 1
Giardia intestinalis
CHEMBL612652
 IC50 4.05 4.05 88420.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.03 4.03 94260.0 1
Neutrophil cytosol factor 1
CHEMBL1613743
 Ki 3.23 3.23 583000.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 6.62 10'5/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-2 adrenergic receptor Kd = 76.5 nM 7.12 Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... 24454993
Beta-2 adrenergic receptor Kd = 82.5 nM 7.08 Binding affinity to N-terminal FLAG-tagged C-terminal His-10-tagged human beta2 ... 24454993
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 b... 21500839
Plasmodium falciparum IC50 = 700.0 nM 6.16 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 21500839
Plasmodium falciparum IC50 = 900.0 nM 6.05 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 ... 21500839
Plasmodium falciparum IC50 = 1020.0 nM 5.99 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 20466465
Plasmodium falciparum IC50 = 1020.0 nM 5.99 Antimalarial activity against chloroquine-resistant Plasmodium falciparum 20466465
Plasmodium falciparum IC50 = 1463.2 nM 5.83 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 21489789
Plasmodium falciparum IC50 = 1639.2 nM 5.79 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 21489789
HeLa IC50 = 27580.0 nM 4.56 Cytotoxicity against human HeLa cells after 7 days by MTT assay 21489789
Giardia intestinalis IC50 = 88420.0 nM 4.05 Antigiardial activity against Giardia intestinalis WB ATCC 30957 incubated for 7... 33234343
Entamoeba histolytica IC50 = 94260.0 nM 4.03 Antiamoebic activity against Entamoeba histolytica HK9 ATCC 30015 incubated for ... 33234343
Neutrophil cytosol factor 1 Ki = 583000.0 nM 3.23 Covalent inhibition of recombinant human His-tagged p47phox SH3A-B domain (151 t... 31922756

Literature References

PubMed DOI Target Context # Activities
24454993 10.1021/ml400312j Beta-2 adrenergic receptor 9
21500839 10.1021/jm200149e Plasmodium falciparum 4
24454993 10.1021/ml400312j Vasopressin V2 receptor 4
21489789 10.1016/j.bmcl.2011.03.090 Plasmodium falciparum 3
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 2 2
21489789 10.1016/j.bmcl.2011.03.090 ADMET 2
21500839 10.1021/jm200149e Unchecked 2
38039505 10.1021/acs.jmedchem.3c00877 Fermitin family homolog 1 2
20466465 10.1016/j.ejmech.2010.04.011 Plasmodium falciparum 2
31922756 10.1021/acs.jmedchem.9b01492 Neutrophil cytosol factor 1 2
24454993 10.1021/ml400312j Beta-1 adrenergic receptor 1
35759907 10.1016/j.ejmech.2022.114531 Mycobacterium tuberculosis 1
33234343 10.1016/j.ejmech.2020.112994 Giardia intestinalis 1
33234343 10.1016/j.ejmech.2020.112994 Entamoeba histolytica 1
29551480 10.1016/j.bmcl.2018.03.021 Unchecked 1
29551480 10.1016/j.bmcl.2018.03.021 J774 1
29551480 10.1016/j.bmcl.2018.03.021 Mycobacterium tuberculosis 1
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1
21489789 10.1016/j.bmcl.2011.03.090 HeLa 1

Data from ChEMBL 36 via Core Engine