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Compound Detail

CHEMBL5431881

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Nc1nc2ccn(CCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5431881
Phase Preclinical
Structure Type MOL
InChI Key IBENGLXKAUDADJ-HNNXBMFYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
0.99
ALogP
7
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 C21H23N5O6
MW 441.44
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.37

Activity Summary

IC50 6 meas. best 8.62
Ki 3 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 8.62 7.505 2.4 4
KB
CHEMBL398
 IC50 8.17 8.17 6.7 1
HPAC
CHEMBL612595
 IC50 6.51 6.51 310.4 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 6.47 6.47 340.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 6.05 6.05 900.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 4.87 4.87 13360.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 2.37 nM 8.62 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 6.73 nM 8.17 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 41.89 nM 7.38 Antitumor activity against CHO cells expressing human RFC (PC43-10) transporter ... 37582241
CHO IC50 = 49.93 nM 7.3 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
CHO IC50 = 191.4 nM 6.72 Antitumor activity against CHO cells expressing PCFT (R2/PCFT4) transporter asse... 37582241
HPAC IC50 = 310.44 nM 6.51 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 340.0 nM 6.47 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 900.0 nM 6.05 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 13360.0 nM 4.87 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 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