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Compound Detail

CHEMBL5188304

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NC(=O)C1CCN(C(=O)Cc2ccc(N(CCCO)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5188304
Phase Preclinical
Structure Type MOL
InChI Key KXBVSBOHLCNVAP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
0.24
ALogP
10
HBA
4
HBD
190.5
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N9O3
MW 493.57
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.07

Activity Summary

IC50 5 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase, putative
CHEMBL5228
 IC50 8.0 8.0 10.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 6.77 6.77 170.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 5.94 5.94 1140.0 1
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 4.75 4.75 18000.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.45 4.45 35700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase, putative IC50 = 10.0 nM 8.0 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Pteridine reductase 1 IC50 = 170.0 nM 6.77 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 1140.0 nM 5.94 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Dihydrofolate reductase-thymidylate synthase IC50 = 18000.0 nM 4.75 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Dihydrofolate reductase IC50 = 35700.0 nM 4.45 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 4
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