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Compound Detail

CHEMBL262953

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CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL262953
Phase Preclinical
Structure Type MOL
InChI Key DSXZZNYIRMPBTN-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
0.87
ALogP
9
HBA
5
HBD
197.7
PSA (Ų)
0.31
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 C21H23N7O5
MW 453.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 8.54
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.54 8.54 2.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2.85 nM 8.54 Compound was evaluated for inhibitory effect on growth of L1210 cells at IC50 (n... 2423690

Literature References

PubMed DOI Target Context # Activities
2423690 10.1021/jm00156a029 L1210 4
2423690 10.1021/jm00156a029 P388 4
2423690 10.1021/jm00156a029 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine