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Compound Detail

CHEMBL5438587

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Nc1nc2ccn(CCCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5438587
Phase Preclinical
Structure Type MOL
InChI Key CCSMRAGPBNANSC-KRWDZBQOSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

469.5
MW (Da)
1.77
ALogP
7
HBA
5
HBD
180.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N5O6
MW 469.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.28

Activity Summary

IC50 4 meas. best 8.2
Ki 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.2 8.2 6.3 1
CHO
CHEMBL613853
 IC50 8.2 8.035 6.3 2
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 7.22 7.22 60.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 7.1 7.1 80.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 6.42 6.42 380.0 1
HPAC
CHEMBL612595
 IC50 5.79 5.79 1625.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 5.13 5.13 7420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 6.33 nM 8.2 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 6.3 nM 8.2 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 13.54 nM 7.87 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 60.0 nM 7.22 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 80.0 nM 7.1 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 380.0 nM 6.42 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241
HPAC IC50 = 1625.0 nM 5.79 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 7420.0 nM 5.13 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