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Compound Detail

CHEMBL1232702

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COC(=O)C1CCN(C(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232702
Phase Preclinical
Structure Type MOL
InChI Key UKCFUFHREWUXJJ-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
1.25
ALogP
10
HBA
2
HBD
153.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H26N8O3
MW 450.50
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.13

Activity Summary

IC50 5 meas. best 7.3
Ki 2 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase 1
CHEMBL6194
 Ki 7.43 7.43 37.0 1
Pteridine reductase, putative
CHEMBL5228
 IC50 7.3 7.3 50.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 6.58 6.58 260.0 1
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 6.57 6.57 270.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 6.1 6.1 800.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 6.01 6.01 980.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase 1 Ki = 37.0 nM 7.43 Inhibition of Leishmania major PTR1 by spectrophotometric assay 22946585
Pteridine reductase, putative IC50 = 50.0 nM 7.3 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 260.0 nM 6.58 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Dihydrofolate reductase-thymidylate synthase IC50 = 270.0 nM 6.57 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Dihydrofolate reductase Ki = 800.0 nM 6.1 Inhibition of human DHFR by spectrophotometric analysis 22946585
Pteridine reductase 1 IC50 = 980.0 nM 6.01 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Dihydrofolate reductase IC50 = 44000.0 nM 4.36 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 A549 1
22946585 10.1021/jm300563f Thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 786-0 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 3A4 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2D6 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2C19 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 2C9 1
35675511 10.1021/acs.jmedchem.2c00232 Cytochrome P450 1A2 1
35675511 10.1021/acs.jmedchem.2c00232 Voltage-gated inwardly rectifying potassium channel KCNH2 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase 1
35675511 10.1021/acs.jmedchem.2c00232 Bifunctional dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase 1 1
35675511 10.1021/acs.jmedchem.2c00232 Pteridine reductase, putative 1
22946585 10.1021/jm300563f Pteridine reductase 1 1
22946585 10.1021/jm300563f Dihydrofolate reductase 1
22946585 10.1021/jm300563f Unchecked 1

Data from ChEMBL 36 via Core Engine