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Compound Detail

CHEMBL430797

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Nc1ncnc2ncc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430797
Phase Preclinical
Structure Type MOL
InChI Key ACWNWYYLDYBWEG-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
0.66
ALogP
9
HBA
5
HBD
193.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19N7O5
MW 425.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.44

Activity Summary

IC50 9 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.09 6.93 82.0 5
Unchecked
CHEMBL612545
 IC50 7.09 7.09 81.0 2
Dihydrofolate reductase
CHEMBL202
 IC50 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 82.0 nM 7.09 Inhibition of cell growth against L1210 murine leukemia cells 2918496
Unchecked IC50 = 81.0 nM 7.09 Inhibition of cell growth against WI-L2 cells 2918496
L1210 IC50 = 82.0 nM 7.09 Compound was measured for growth inhibition of L1210 cells in standard medium 2918496
L1210 IC50 = 82.0 nM 7.09 Compound was evaluated for cell growth inhibition of murine (L1210) leukemic cel... 1992122
Unchecked IC50 = 81.0 nM 7.09 Compound was evaluated for cell growth inhibition of human (WI-L2) leukemic cell... 1992122
L1210 IC50 = 160.0 nM 6.8 Compound was measured for growth inhibition of L1210 cells in the presence of th... 2918496
L1210 IC50 = 260.0 nM 6.58 Compound was measured for growth inhibition of L1210 cells in the presence of hy... 2918496
Dihydrofolate reductase IC50 = 19000.0 nM 4.72 Compound was tested for its inhibitory activity against dihydrofolate reductase ... 2918496
Dihydrofolate reductase IC50 = 19000.0 nM 4.72 Compound was evaluated for Dihydrofolate Reductase (DHFR) inhibition 1992122

Literature References

PubMed DOI Target Context # Activities
2918496 10.1021/jm00123a001 L1210 5
2918496 10.1021/jm00123a001 ADMET 3
2918496 10.1021/jm00123a001 Dihydrofolate reductase 1
2918496 10.1021/jm00123a001 Unchecked 1
1992122 10.1021/jm00105a036 Dihydrofolate reductase 1
1992122 10.1021/jm00105a036 L1210 1
1992122 10.1021/jm00105a036 Unchecked 1

Data from ChEMBL 36 via Core Engine