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Compound Detail

CHEMBL1232399

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COC(=O)C1CCN(C(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232399
Phase Preclinical
Structure Type MOL
InChI Key NYNAFINLHQEHKU-UHFFFAOYSA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

436.5
MW (Da)
1.22
ALogP
10
HBA
3
HBD
162.2
PSA (Ų)
0.50
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 C21H24N8O3
MW 436.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.08

Activity Summary

IC50 5 meas. best 6.96
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pteridine reductase 1
CHEMBL6194
 Ki 7.0 7.0 100.0 1
Pteridine reductase, putative
CHEMBL5228
 IC50 6.96 6.96 110.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL4614
 IC50 6.21 6.21 620.0 1
Pteridine reductase 1
CHEMBL6194
 IC50 5.77 5.77 1690.0 1
Dihydrofolate reductase
CHEMBL202
 Ki 5.0 5.0 10000.0 1
Dihydrofolate reductase-thymidylate synthase
CHEMBL5229
 IC50 4.69 4.69 20500.0 1
Dihydrofolate reductase
CHEMBL202
 IC50 4.29 4.29 51000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pteridine reductase 1 Ki = 100.0 nM 7.0 Inhibition of Leishmania major PTR1 by spectrophotometric assay 22946585
Pteridine reductase, putative IC50 = 110.0 nM 6.96 Inhibition of recombinant Trypanosoma brucei PTR1 expressed in Escherichia coli ... 35675511
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 620.0 nM 6.21 Inhibition of recombinant Leishmania major DHFR-TS expressed in Escherichia coli... 35675511
Pteridine reductase 1 IC50 = 1690.0 nM 5.77 Inhibition of recombinant Leishmania major PTR1 expressed in Escherichia coli BL... 35675511
Dihydrofolate reductase Ki = 10000.0 nM 5.0 Inhibition of human DHFR by spectrophotometric analysis 22946585
Dihydrofolate reductase-thymidylate synthase IC50 = 20500.0 nM 4.69 Inhibition of recombinant Trypanosoma brucei DHFR-TS expressed in Escherichia co... 35675511
Dihydrofolate reductase IC50 = 51000.0 nM 4.29 Inhibition of recombinant human DHFR expressed in Escherichia coli BL21 (DE3) ce... 35675511

Literature References

PubMed DOI Target Context # Activities
22946585 10.1021/jm300563f Unchecked 4
22946585 10.1021/jm300563f Pteridine reductase 1 4
35675511 10.1021/acs.jmedchem.2c00232 ADMET 4
35675511 10.1021/acs.jmedchem.2c00232 Bifunctional dihydrofolate reductase-thymidylate synthase 1
35675511 10.1021/acs.jmedchem.2c00232 A549 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
22946585 10.1021/jm300563f Leishmania mexicana 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 Dihydrofolate reductase 1
22946585 10.1021/jm300563f Thymidylate synthase 1
22946585 10.1021/jm300563f MRC5 1

Data from ChEMBL 36 via Core Engine