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Compound Detail

CHEMBL432073

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Cc1nc2nc(N)nc(N)c2cc1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432073
Phase Preclinical
Structure Type MOL
InChI Key QGMRDFWXSGQBNZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
1.16
ALogP
9
HBA
6
HBD
206.4
PSA (Ų)
0.27
QED
1
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 -0.55

Activity Summary

IC50 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.1 7.1 80.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 80.0 nM 7.1 Inhibition of cell growth of murine L-1210 cells 3373490

Literature References

PubMed DOI Target Context # Activities
3373490 10.1021/jm00401a023 HL-60 7
3373490 10.1021/jm00401a023 L1210 1
3373490 10.1021/jm00401a023 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine