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Compound Detail

CHEMBL5431331

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Nc1nc2ccn(CCCOc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431331
Phase Preclinical
Structure Type MOL
InChI Key LZZCXJUHJZQKEB-HNNXBMFYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

457.4
MW (Da)
0.82
ALogP
8
HBA
5
HBD
189.6
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 C21H23N5O7
MW 457.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 4 meas. best 9.35
Ki 4 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 9.35 8.54 0.5 2
KB
CHEMBL398
 IC50 8.09 8.09 8.2 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 6.19 6.19 650.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.82 5.82 1530.0 1
HPAC
CHEMBL612595
 IC50 5.78 5.78 1667.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 5.36 5.36 4380.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 4.77 4.77 17060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 0.45 nM 9.35 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 8.23 nM 8.09 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 18.68 nM 7.73 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 650.0 nM 6.19 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 1530.0 nM 5.82 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
HPAC IC50 = 1667.0 nM 5.78 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 4380.0 nM 5.36 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 17060.0 nM 4.77 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 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