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Compound Detail

CHEMBL3407519

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Nc1nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3407519
Phase Preclinical
Structure Type MOL
InChI Key CTSPVOIVQCLQLX-JTQLQIEISA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
0.73
ALogP
7
HBA
6
HBD
191.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N5O6S
MW 433.45
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.30

Activity Summary

IC50 11 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.41 6.85 39.3 5
Reduced folate transporter
CHEMBL4833
 IC50 7.22 7.22 59.8 1
Proton-coupled folate transporter
CHEMBL1795188
 IC50 7.1 7.1 80.2 1
IGROV-1
CHEMBL613984
 IC50 6.5 6.5 320.0 1
Folate receptor alpha
CHEMBL2121
 IC50 6.26 6.26 550.0 1
KB
CHEMBL398
 IC50 6.08 6.07 833.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 39.34 nM 7.41 Cytotoxicity against human IOSE-7576 cells assessed as inhibition of cell growth... 38116433
Reduced folate transporter IC50 = 59.8 nM 7.22 Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assesse... 25602637
Unchecked IC50 = 59.88 nM 7.22 Antiproliferative activity against chinese hamster PC43-10 cells expressing huma... 38116433
Proton-coupled folate transporter IC50 = 80.2 nM 7.1 Binding affinity to human PCFT expressed in Chinese hamster R2/PCFT4 cells asses... 25602637
Unchecked IC50 = 80.2 nM 7.1 Antiproliferative activity against chinese hamster R2 cells expressing human PCF... 38116433
IGROV-1 IC50 = 320.0 nM 6.5 Antiproliferative activity against human IGROV-1 cells assessed as inhibition of... 38116433
Folate receptor alpha IC50 = 550.0 nM 6.26 Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... 25602637
Unchecked IC50 = 550.0 nM 6.26 Antiproliferative activity against chinese hamster RT-16 cells expressing human ... 38116433
Unchecked IC50 = 552.1 nM 6.26 Antiproliferative activity against chinese hamster D4 cells expressing human FR-... 38116433
KB IC50 = 833.0 nM 6.08 Antiproliferative activity against human KB cells assessed as cell growth inhibi... 38116433
KB IC50 = 875.0 nM 6.06 Antiproliferative activity against human KB cells expressing RFC/FRalpha/PCFT af... 25602637

Literature References

PubMed DOI Target Context # Activities
38116433 10.1021/acsmedchemlett.3c00326 Unchecked 9
25602637 10.1021/jm501787c Reduced folate transporter 1
25602637 10.1021/jm501787c R2 1
25602637 10.1021/jm501787c Folate receptor alpha 1
25602637 10.1021/jm501787c Proton-coupled folate transporter 1
25602637 10.1021/jm501787c ADMET 1
25602637 10.1021/jm501787c KB 1
38116433 10.1021/acsmedchemlett.3c00326 KB 1
38116433 10.1021/acsmedchemlett.3c00326 IGROV-1 1

Data from ChEMBL 36 via Core Engine