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Compound Detail

CHEMBL5201183

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CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201183
Phase Preclinical
Structure Type MOL
InChI Key ASBJYAZYFSRQAB-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.84
ALogP
8
HBA
2
HBD
123.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N7O
MW 399.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 5 meas. best 10.0
EC50 1 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase, putative
CHEMBL5228
 IC50 10.0 10.0 0.1 1
Pteridine reductase 1
CHEMBL6194
 IC50 7.3 7.3 50.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 6.64 6.64 230.0 1
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 6.47 6.47 340.0 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 6.18 6.18 660.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase, putative IC50 = 0.1 nM 10.0 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Pteridine reductase 1 IC50 = 50.0 nM 7.3 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 230.0 nM 6.64 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Dihydrofolate reductase-thymidylate synthase IC50 = 340.0 nM 6.47 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Trypanosoma brucei brucei EC50 = 660.0 nM 6.18 Antitrypanosomal activity against bloodstream form of Trypanosoma brucei brucei ... 35675511
Dihydrofolate reductase IC50 = 3400.0 nM 5.47 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