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Compound Detail

CHEMBL430872

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CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL430872
Phase Preclinical
Structure Type MOL
InChI Key HSGFDJRPCOJARA-SBNLOKMTSA-N
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
1.78
ALogP
8
HBA
5
HBD
194.7
PSA (Ų)
0.33
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 C21H23N5O6
MW 441.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.09

Activity Summary

EC50 6 meas. best 7.76
IC50 5 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
FaDu
CHEMBL612250
 EC50 7.76 7.76 17.5 1
CCRF-CEM
CHEMBL382
 EC50 7.54 7.54 29.2 1
A253 cell line
CHEMBL614255
 EC50 7.54 7.54 28.5 1
Unchecked
CHEMBL612545
 EC50 6.66 6.3967 220.0 3
Dihydrofolate reductase
CHEMBL202
 IC50 6.38 6.38 420.0 1
Dihydrofolate reductase
CHEMBL1809
 IC50 5.96 5.96 1100.0 1
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL2425
 IC50 5.68 5.68 2100.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 5.68 5.68 2100.0 1
Thymidylate synthase
CHEMBL6137
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
FaDu EC50 = 17.5 nM 7.76 Growth inhibition of human squamous cell carcinoma FaDu cells during continuous ... 10956221
CCRF-CEM EC50 = 29.2 nM 7.54 Growth inhibition of CCRF-CEM human leukemia cells. 10956221
A253 cell line EC50 = 28.5 nM 7.54 Growth inhibition of human squamous cell carcinoma A253 cells during continuous ... 10956221
Unchecked EC50 = 220.0 nM 6.66 Growth inhibition of MTX-resistant R30dm sublines. 10956221
Dihydrofolate reductase IC50 = 420.0 nM 6.38 Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase 10956221
Unchecked EC50 = 430.0 nM 6.37 Growth inhibition of MTX-resistant R2(Bos) sublines. 10956221
Unchecked EC50 = 685.0 nM 6.16 Growth inhibition of MTX-resistant R1 sublines. 10956221
Dihydrofolate reductase IC50 = 1100.0 nM 5.96 Inhibitory concentration against Escherichia coli Dihydrofolate reductase 10956221
Dihydrofolate reductase IC50 = 2100.0 nM 5.68 Inhibitory concentration against Lactobacillus casei Dihydrofolate reductase 10956221
Bifunctional dihydrofolate reductase-thymidylate synthase IC50 = 2100.0 nM 5.68 Inhibitory concentration against Toxoplasma gondii Dihydrofolate reductase 10956221
Thymidylate synthase IC50 = 100000.0 nM 4.0 Inhibitory concentration against Escherichia coli Thymidylate synthase (TS). 10956221

Literature References

PubMed DOI Target Context # Activities
10956221 10.1021/jm000130i FaDu 5
10956221 10.1021/jm000130i Thymidylate synthase 4
10956221 10.1021/jm000130i Unchecked 4
10956221 10.1021/jm000130i Dihydrofolate reductase 3
10956221 10.1021/jm000130i Folylpolyglutamate synthase, mitochondrial 2
10956221 10.1021/jm000130i Bifunctional dihydrofolate reductase-thymidylate synthase 1
10956221 10.1021/jm000130i CCRF-CEM 1
10956221 10.1021/jm000130i A253 cell line 1

Data from ChEMBL 36 via Core Engine