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Compound Detail

CHEMBL32304

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CCCCCCCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL32304
Phase Preclinical
Structure Type MOL
InChI Key DZGNXPPJTWZZQT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.6
MW (Da)
5.17
ALogP
6
HBA
2
HBD
89.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H39N5O
MW 401.60
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness -0.22

Activity Summary

Ki 2 meas. best 6.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL2575
 Ki 6.5 6.5 316.2 1
Dihydrofolate reductase
CHEMBL2902
 Ki 5.58 5.58 2630.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 316.23 nM 6.5 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR... 6420569
Dihydrofolate reductase Ki = 2630.27 nM 5.58 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) 6420569

Literature References

PubMed DOI Target Context # Activities
6699880 10.1021/jm00369a019 Dihydrofolate reductase 2
6420569 10.1021/jm00368a006 Dihydrofolate reductase 2
6694162 10.1021/jm00368a007 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine