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Compound Detail

CHEMBL5418034

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Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5418034
Phase Preclinical
Structure Type MOL
InChI Key RFUUPJRQECZTSB-LBPRGKRZSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.05
ALogP
8
HBA
5
HBD
180.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

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 -0.78

Activity Summary

IC50 5 meas. best 8.71
Ki 3 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 8.71 7.4967 1.9 3
KB
CHEMBL398
 IC50 7.62 7.62 23.7 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 5.75 5.75 1780.0 1
HPAC
CHEMBL612595
 IC50 5.53 5.53 2985.2 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.04 5.04 9190.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 4.96 4.96 10860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 1.94 nM 8.71 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 23.7 nM 7.62 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 33.03 nM 7.48 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
CHO IC50 = 497.07 nM 6.3 Antitumor activity against CHO cells expressing PCFT (R2/PCFT4) transporter asse... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 1780.0 nM 5.75 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
HPAC IC50 = 2985.25 nM 5.53 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 9190.0 nM 5.04 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 10860.0 nM 4.96 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 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