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Compound Detail

CHEMBL162701

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CC(CC1CNc2nc(N)nc(O)c2C1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162701
Phase Preclinical
Structure Type MOL
InChI Key ISZMJIOSOYNEIB-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
1.59
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.32
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 C22H27N5O6
MW 457.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.14

Activity Summary

IC50 3 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.77 6.795 17.0 2
L1210
CHEMBL386
 IC50 7.3 7.3 50.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17.0 nM 7.77 Inhibitory activity for Lactobacillus casei Glycinamide ribotide formyltransfera... 2299633
L1210 IC50 = 50.3 nM 7.3 Inhibitory activity for the growth inhibition of L1210 cell line. 2299633
Unchecked IC50 = 1500.0 nM 5.82 Inhibitory activity for L1210 Glycinamide ribotide formyltransferase 2299633

Literature References

PubMed DOI Target Context # Activities
2299633 10.1021/jm00164a033 Unchecked 3
2299633 10.1021/jm00164a033 L1210 1
2299633 10.1021/jm00164a033 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine