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Compound Detail

CHEMBL605580

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Nc1nc2[nH]c(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL605580
Phase Preclinical
Structure Type MOL
InChI Key NDMAMOPJTVHRPP-AWEZNQCLSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

475.5
MW (Da)
1.90
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5O6S
MW 475.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.28

Activity Summary

IC50 7 meas. best 8.67
Ki 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.67 8.505 2.2 2
KB
CHEMBL398
 IC50 8.5 8.5 3.2 1
Proton-coupled folate transporter
CHEMBL1795188
 Ki 7.0 6.325 100.0 2
R2
CHEMBL614385
 IC50 6.99 6.99 101.4 1
IGROV-1
CHEMBL613984
 IC50 6.75 6.75 176.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3690
 IC50 5.48 5.48 3310.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 IC50 5.12 5.12 7650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 2.16 nM 8.67 Growth inhibition of Chinese hamster D4 cells expressing human FRbeta after 96 h... 20085328
KB IC50 = 3.17 nM 8.5 Growth inhibition of human KB cells expressing RFC, FRalpha and PCFT after 96 hr... 20085328
NON-PROTEIN TARGET IC50 = 4.53 nM 8.34 Growth inhibition of Chinese hamster RT16 cells expressing human FRalpha after 9... 20085328
Proton-coupled folate transporter Ki = 100.0 nM 7.0 Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at... 20085328
R2 IC50 = 101.4 nM 6.99 Growth inhibition of Chinese hamster R2 cells expressing human RFC and human PCF... 20085328
IGROV-1 IC50 = 176.0 nM 6.75 Growth inhibition of human IGROV1 cells expressing RFC, FRalpha and PCFT after 9... 20085328
Proton-coupled folate transporter Ki = 2230.0 nM 5.65 Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at... 20085328
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 3310.0 nM 5.48 Inhibition of mouse recombinant GARFtase assessed as FGAR formation by spectroph... 20085328
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 7650.0 nM 5.12 Inhibition of GARFtase in human KB cells assessed as [14C]glycine incorporation ... 20085328

Literature References

PubMed DOI Target Context # Activities
20085328 10.1021/jm9015729 NON-PROTEIN TARGET 6
20085328 10.1021/jm9015729 R2 5
20085328 10.1021/jm9015729 KB 5
20085328 10.1021/jm9015729 IGROV-1 2
20085328 10.1021/jm9015729 Proton-coupled folate transporter 2
20085328 10.1021/jm9015729 Trifunctional purine biosynthetic protein adenosine-3 2
20085328 10.1021/jm9015729 Folate receptor alpha 1
20085328 10.1021/jm9015729 Folate receptor beta 1
20085328 10.1021/jm9015729 Reduced folate transporter 1

Data from ChEMBL 36 via Core Engine