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Compound Detail

CHEMBL5415985

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Nc1nc2ccn(CCCSc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5415985
Phase Preclinical
Structure Type MOL
InChI Key SFWGEZIIJBHIFT-HNNXBMFYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
1.54
ALogP
8
HBA
5
HBD
180.4
PSA (Ų)
0.20
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O6S
MW 473.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.72

Activity Summary

Ki 4 meas. best 5.67
IC50 3 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 8.85 8.675 1.4 2
KB
CHEMBL398
 IC50 7.5 7.5 31.5 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 5.67 5.67 2150.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 5.32 5.32 4810.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.15 5.15 7100.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 5.05 5.05 8880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1.4 nM 8.85 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
CHO IC50 = 3.13 nM 8.5 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
KB IC50 = 31.49 nM 7.5 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 2150.0 nM 5.67 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 4810.0 nM 5.32 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 7100.0 nM 5.15 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 8880.0 nM 5.05 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241

Literature References

PubMed DOI Target Context # Activities
37582241 10.1021/acs.jmedchem.3c00763 CHO 5
37582241 10.1021/acs.jmedchem.3c00763 KB 4
37582241 10.1021/acs.jmedchem.3c00763 Trifunctional purine biosynthetic protein adenosine-3 1
37582241 10.1021/acs.jmedchem.3c00763 Bifunctional purine biosynthesis protein ATIC 1
37582241 10.1021/acs.jmedchem.3c00763 Serine hydroxymethyltransferase, cytosolic 1
37582241 10.1021/acs.jmedchem.3c00763 Serine hydroxymethyltransferase, mitochondrial 1
37582241 10.1021/acs.jmedchem.3c00763 HPAC 1
37582241 10.1021/acs.jmedchem.3c00763 Unchecked 1

Data from ChEMBL 36 via Core Engine