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Compound Detail

CHEMBL42159

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Nc1nc(N)c2c(n1)CCC2CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42159
Phase Preclinical
Structure Type MOL
InChI Key DSEABRSLDYUZCE-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
1.35
ALogP
7
HBA
5
HBD
181.5
PSA (Ų)
0.39
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 C21H25N5O5
MW 427.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.20

Activity Summary

IC50 8 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.39 8.39 4.1 1
P388
CHEMBL389
 IC50 8.15 7.67 7.1 2
Colon 26
CHEMBL614466
 IC50 8.1 7.41 8.0 2
MC-38
CHEMBL612821
 IC50 8.0 8.0 10.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 7.66 7.66 22.0 1
Dihydrofolate reductase
CHEMBL4564
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 4.1 nM 8.39 Inhibitory concentration of compound was tested against KB tumor growth cell lin... 8201595
P388 IC50 = 7.1 nM 8.15 Inhibitory concentration of compound was tested against P388 tumor growth cell l... 8201595
Colon 26 IC50 = 8.0 nM 8.1 Inhibitory concentration of compound was tested against Colon 26 tumor growth ce... 8201595
MC-38 IC50 = 10.0 nM 8.0 Inhibitory concentration of compound was tested against Colon 38 tumor growth ce... 8201595
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Compound was tested for the inhibition of dihydrofolate reductase in Bovine live... 8201595
P388 IC50 = 64.0 nM 7.19 Inhibitory concentration of compound was tested against P388:Methotrexate resist... 8201595
Dihydrofolate reductase IC50 = 72.0 nM 7.14 Compound was tested for the inhibition of dihydrofolate reductase in P388 cells 8201595
Colon 26 IC50 = 190.0 nM 6.72 Inhibitory concentration of compound was tested against Colon 26 Mouse Colorecta... 8201595

Literature References

PubMed DOI Target Context # Activities
8201595 10.1021/jm00037a012 Mus musculus 7
8201595 10.1021/jm00037a012 Dihydrofolate reductase 2
8201595 10.1021/jm00037a012 P388 2
8201595 10.1021/jm00037a012 Colon 26 2
8201595 10.1021/jm00037a012 MC-38 1
8201595 10.1021/jm00037a012 KB 1

Data from ChEMBL 36 via Core Engine