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Compound Detail

CHEMBL5184646

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COc1ccc(Oc2ccc(CN(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184646
Phase Preclinical
Structure Type MOL
InChI Key SWCIFVXOLXOGHA-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.02
ALogP
9
HBA
2
HBD
125.3
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N7O2
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.76

Activity Summary

IC50 5 meas. best 6.82
EC50 1 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase, putative
CHEMBL5228
 IC50 6.82 6.82 150.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 6.35 6.35 450.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.89 5.89 1300.0 1
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 4.46 4.46 34900.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 4.17 4.17 68000.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase, putative IC50 = 150.0 nM 6.82 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Pteridine reductase 1 IC50 = 450.0 nM 6.35 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Trypanosoma brucei brucei EC50 = 1300.0 nM 5.89 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 35675511
Dihydrofolate reductase-thymidylate synthase IC50 = 34900.0 nM 4.46 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 68000.0 nM 4.17 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Dihydrofolate reductase IC50 = 100000.0 nM 4.0 Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce... 35675511

Literature References

PubMed DOI Target Context # Activities
35675511 10.1021/acs.jmedchem.2c00232 ADMET 5
35675511 10.1021/acs.jmedchem.2c00232 Trypanosoma brucei brucei 2
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase, putative 1
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase 1 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Bifunctional dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase 1
35675511 10.1021/acs.jmedchem.2c00232 Macrophage 1
35675511 10.1021/acs.jmedchem.2c00232 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 1A2 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2C9 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2C19 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2D6 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 3A4 1
35675511 10.1021/acs.jmedchem.2c00232 786-0 1
35675511 10.1021/acs.jmedchem.2c00232 A549 1

Data from ChEMBL 36 via Core Engine