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Compound Detail

CHEMBL3628345

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Nc1nc(N)c2c(CCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3628345
Phase Preclinical
Structure Type MOL
InChI Key TUFOXZXSKHTTLC-NSHDSACASA-N
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.67
ALogP
9
HBA
5
HBD
194.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N5O6S
MW 447.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.20

Activity Summary

IC50 6 meas. best 7.76
Ki 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Folate receptor beta
CHEMBL5064
 IC50 7.76 7.76 17.5 1
KB
CHEMBL398
 IC50 7.68 7.12 20.7 2
Reduced folate transporter
CHEMBL4833
 IC50 7.27 7.27 54.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 IC50 7.09 7.09 82.0 1
Folate receptor alpha
CHEMBL2121
 IC50 6.81 6.81 154.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 5.26 5.26 5500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Folate receptor beta IC50 = 17.5 nM 7.76 Binding affinity to human FRbeta expressed in Chinese hamster D4 cells assessed ... 26317331
KB IC50 = 20.7 nM 7.68 Antiproliferative activity against human KB cells expressing FRalpha/PCFT/RFC as... 26317331
Reduced folate transporter IC50 = 54.0 nM 7.27 Binding affinity to human RFC expressed in Chinese hamster PC43-10 cells assesse... 26317331
Trifunctional purine biosynthetic protein adenosine-3 IC50 = 82.0 nM 7.09 Inhibition of GARFTase in human KB cells expressing FRalpha/PCFT/RFC assessed as... 26317331
Folate receptor alpha IC50 = 154.0 nM 6.81 Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assess... 26317331
KB IC50 = 275.0 nM 6.56 Antiproliferative activity against human KB cells expressing FRalpha/PCFT/RFC as... 26317331
Trifunctional purine biosynthetic protein adenosine-3 Ki = 5500.0 nM 5.26 Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8... 26317331

Literature References

PubMed DOI Target Context # Activities
26317331 10.1021/acs.jmedchem.5b00801 Trifunctional purine biosynthetic protein adenosine-3 4
26317331 10.1021/acs.jmedchem.5b00801 R2 2
26317331 10.1021/acs.jmedchem.5b00801 Folate receptor alpha 2
26317331 10.1021/acs.jmedchem.5b00801 Folate receptor beta 2
26317331 10.1021/acs.jmedchem.5b00801 Proton-coupled folate transporter 2
26317331 10.1021/acs.jmedchem.5b00801 KB 2
26317331 10.1021/acs.jmedchem.5b00801 Reduced folate transporter 1

Data from ChEMBL 36 via Core Engine