Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5427804

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc2ccn(CCCCc3csc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c3F)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5427804
Phase Preclinical
Structure Type MOL
InChI Key HPZHEVFOCGGDJM-LBPRGKRZSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
1.58
ALogP
8
HBA
5
HBD
180.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22FN5O6S
MW 479.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.65

Activity Summary

IC50 4 meas. best 8.22
Ki 4 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.22 8.22 6.0 1
CHO
CHEMBL613853
 IC50 8.21 7.955 6.2 2
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 6.2 6.2 630.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 6.03 6.03 930.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.96 5.96 1110.0 1
HPAC
CHEMBL612595
 IC50 5.8 5.8 1598.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 5.6 5.6 2490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6.0 nM 8.22 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 6.2 nM 8.21 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
CHO IC50 = 19.77 nM 7.7 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 630.0 nM 6.2 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 930.0 nM 6.03 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 1110.0 nM 5.96 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
HPAC IC50 = 1598.0 nM 5.8 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 2490.0 nM 5.6 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