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Compound Detail

CHEMBL5402700

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Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402700
Phase Preclinical
Structure Type MOL
InChI Key WGYGPIXPXCENCU-ZDUSSCGKSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
1.44
ALogP
8
HBA
5
HBD
180.4
PSA (Ų)
0.27
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N5O6S
MW 461.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.72

Activity Summary

IC50 4 meas. best 8.91
Ki 4 meas. best 5.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 8.91 8.73 1.2 2
KB
CHEMBL398
 IC50 8.59 8.59 2.6 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.98 5.98 1040.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 5.93 5.93 1170.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 5.52 5.52 2990.0 1
HPAC
CHEMBL612595
 IC50 5.49 5.49 3212.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 4.99 4.99 10300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1.23 nM 8.91 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 2.58 nM 8.59 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 2.82 nM 8.55 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 1040.0 nM 5.98 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 1170.0 nM 5.93 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 2990.0 nM 5.52 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
HPAC IC50 = 3212.0 nM 5.49 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 10300.0 nM 4.99 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241

Literature References

PubMed DOI Target Context # Activities
37582241 10.1021/acs.jmedchem.3c00763 CHO 5
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 KB 1
37582241 10.1021/acs.jmedchem.3c00763 HPAC 1
37582241 10.1021/acs.jmedchem.3c00763 Unchecked 1

Data from ChEMBL 36 via Core Engine