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Compound Detail

CHEMBL544227

CHLORCYCLOGUANIL HYDROCHLORIDE
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CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL544227
Name CHLORCYCLOGUANIL HYDROCHLORIDE
Phase Preclinical
Structure Type MOL
InChI Key MOUAPRKJJUXEIE-UHFFFAOYSA-N
Parent Compound CHEMBL747
Active Moiety CHEMBL747
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

251.7
MW (Da)
1.53
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.79
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 C11H15Cl2N5
MW 288.18
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.61

Activity Summary

EC50 2 meas. best 9.01
IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 9.01 7.53 1.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 IC50 8.82 8.82 1.5 1
Plasmodium yoelii
CHEMBL612889
 IC50 8.59 8.59 2.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 0.986 nM 9.01 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1.5 nM 8.82 Inhibition of Plasmodium falciparum DHFR 29111368
Plasmodium yoelii IC50 = 2.56 nM 8.59 NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium ... 22096101
Plasmodium falciparum EC50 = 884.0 nM 6.05 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783

Literature References

PubMed DOI Target Context # Activities
102792 10.1021/jm00208a010 Plasmodium berghei 11
102792 10.1021/jm00208a010 Plasmodium gallinaceum 9
3881585 10.1021/jm00380a018 Mus musculus 8
6502605 10.1021/jm00378a038 Plasmodium berghei 6
6227747 10.1021/jm00366a018 Mus musculus 6
117107 10.1021/jm00196a019 Plasmodium gallinaceum 6
7009868 10.1021/jm00134a003 Mus musculus 6
102792 10.1021/jm00208a010 Gallus gallus 5
117107 10.1021/jm00196a019 Plasmodium berghei 4
97382 10.1021/jm00205a009 Plasmodium berghei 4
22096101 10.1126/science.1211936 Plasmodium yoelii 3
97382 10.1021/jm00205a009 Mus musculus 2
102792 10.1021/jm00208a010 Mus musculus 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
6227747 10.1021/jm00366a018 Plasmodium berghei 2
117107 10.1021/jm00196a019 Gallus gallus 1
18579783 10.1073/pnas.0802982105 Huh-7 1
18579783 10.1073/pnas.0802982105 Unchecked 1
29111368 10.1016/j.bmc.2017.10.017 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine