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Compound Detail

CHEMBL162414

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

Basic Information

ChEMBL ID CHEMBL162414
Phase Preclinical
Structure Type MOL
InChI Key QOBQCACCWAZPBR-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
1.98
ALogP
8
HBA
6
HBD
187.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N5O6
MW 471.51
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.26

Activity Summary

IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.46 7.46 34.6 1
Unchecked
CHEMBL612545
 IC50 7.1 6.64 80.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 34.6 nM 7.46 Inhibitory activity for the growth inhibition of L1210 cell line. 2299633
Unchecked IC50 = 80.0 nM 7.1 Inhibitory activity for Lactobacillus casei Glycinamide ribotide formyltransfera... 2299633
Unchecked IC50 = 660.0 nM 6.18 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