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Compound Detail

CHEMBL9798

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CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL9798
Phase Preclinical
Structure Type MOL
InChI Key FSIRXIHZBIXHKT-UHFFFAOYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
1.37
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O5
MW 467.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.12

Activity Summary

IC50 3 meas. best 7.7
Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dihydrofolate reductase
CHEMBL4564
 Ki 10.0 10.0 0.1 1
Dihydrofolate reductase
CHEMBL2575
 IC50 7.7 7.7 20.0 1
Dihydrofolate reductase
CHEMBL2902
 IC50 7.66 7.66 22.0 1
L1210
CHEMBL386
 IC50 7.19 7.19 65.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dihydrofolate reductase Ki = 0.1 nM 10.0 In vitro inhibition of dihydrofolate reductase (DHFR) in L1210 cells 1501226
Dihydrofolate reductase IC50 = 20.0 nM 7.7 Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... 3712374
Dihydrofolate reductase IC50 = 22.0 nM 7.66 Compound was evaluated for the inhibition of dihydrofolate reductase (DHFR) deri... 3712374
L1210 IC50 = 65.0 nM 7.19 In vitro inhibition of L1210 cell growth 1501226

Literature References

PubMed DOI Target Context # Activities
3712374 10.1021/jm00156a026 Mus musculus 20
7143361 10.1021/jm00352a026 L1210 5
7143361 10.1021/jm00352a026 Enterococcus faecium 2
7143361 10.1021/jm00352a026 Lacticaseibacillus casei 2
7143361 10.1021/jm00352a026 Dihydrofolate reductase 2
7143361 10.1021/jm00352a026 ADMET 2
3712374 10.1021/jm00156a026 Dihydrofolate reductase 2
1501226 10.1021/jm00094a011 L1210 2
7143361 10.1021/jm00352a026 Thymidylate synthase 1
7143361 10.1021/jm00352a026 Unchecked 1
3712374 10.1021/jm00156a026 Enterococcus faecium 1
3712374 10.1021/jm00156a026 Lacticaseibacillus casei 1
1501226 10.1021/jm00094a011 Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine