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Compound Detail

CHEMBL32793

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CCCCOc1ccc(Cc2cnc(N)nc2N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32793
Phase Preclinical
Structure Type MOL
InChI Key OHYPUALOABANKC-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

272.4
MW (Da)
2.41
ALogP
5
HBA
2
HBD
87.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20N4O
MW 272.35
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.42

Activity Summary

IC50 6 meas. best 4.42
Ki 4 meas. best 6.89
EC50 1 meas. best 4.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL1809
 Ki 6.89 6.89 128.8 1
Dihydrofolate reductase
CHEMBL4888
 Ki 6.89 6.89 128.8 1
Dihydrofolate reductase
CHEMBL2902
 Ki 6.37 6.37 426.6 1
Dihydrofolate reductase
CHEMBL2575
 Ki 4.67 4.67 21379.6 1
Unchecked
CHEMBL612545
 IC50 4.42 4.144 38160.0 5
Unchecked
CHEMBL612545
 EC50 4.38 4.38 41480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 128.82 nM 6.89 Inhibitory activity against Escherichia coli dihydrofolate reductase 1899453
Dihydrofolate reductase Ki = 128.82 nM 6.89 Inhibition constant against binding of Escherichia coli dihydrofolate reductase 3290487
Dihydrofolate reductase Ki = 426.58 nM 6.37 Inhibitory activity against Lactobacillus casei dihydrofolate reductase 2502631
Dihydrofolate reductase Ki = 21379.62 nM 4.67 Inhibitory activity against chicken liver dihydrofolate reductase 2502631
Unchecked IC50 = 38160.0 nM 4.42 PUBCHEM_BIOASSAY: A Counter Screen to identiry small molecule screen for inhibit... -
Unchecked EC50 = 41480.0 nM 4.38 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked IC50 = 79599.0 nM 4.1 PUBCHEM_BIOASSAY: Absorbance-based bacterial cell-based high throughput dose res... -
Unchecked IC50 = 81280.0 nM 4.09 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 85187.0 nM 4.07 PUBCHEM_BIOASSAY: Counterscreen for AddAB inhibitors: absorbance-based bacterial... -
Unchecked IC50 = 90850.0 nM 4.04 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -

Literature References

PubMed DOI Target Context # Activities
7069722 10.1021/jm00346a020 Dihydrofolate reductase 4
7017146 10.1021/jm00137a012 Dihydrofolate reductase 2
7086836 10.1021/jm00347a007 L5178Y 2
3934385 10.1021/jm00150a026 Escherichia coli 2
2502631 10.1021/jm00128a035 Dihydrofolate reductase 2
6809941 10.1021/jm00349a003 Dihydrofolate reductase 2
11495588 10.1021/jm000226c Dihydrofolate reductase 1
3701780 10.1021/jm00155a006 Dihydrofolate reductase 1
9379435 10.1021/jm970211n Dihydrofolate reductase 1
1507206 10.1021/jm00095a016 Dihydrofolate reductase 1
1899453 10.1021/jm00105a008 Dihydrofolate reductase 1
3276891 10.1021/jm00397a017 Dihydrofolate reductase 1
2502631 10.1021/jm00128a035 No relevant target 1
3290487 10.1021/jm00402a025 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine