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Compound Detail

CHEMBL5405010

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Nc1nc2ccn(CCCCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405010
Phase Preclinical
Structure Type MOL
InChI Key XKLSPKTUYQAZHW-INIZCTEOSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

473.5
MW (Da)
1.52
ALogP
7
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 C22H24FN5O6
MW 473.46
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.63

Activity Summary

IC50 6 meas. best 9.1
Ki 4 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CHO
CHEMBL613853
 IC50 9.1 7.765 0.8 4
KB
CHEMBL398
 IC50 8.9 8.9 1.2 1
HPAC
CHEMBL612595
 IC50 6.71 6.71 196.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 6.35 6.35 450.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 5.9 5.9 1250.0 1
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 5.5 5.5 3130.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 5.43 5.43 3720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CHO IC50 = 0.8 nM 9.1 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
CHO IC50 = 1.03 nM 8.99 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
KB IC50 = 1.25 nM 8.9 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
HPAC IC50 = 196.0 nM 6.71 Antitumor activity against human HPAC cells expressing RFC transporter coexpress... 37582241
CHO IC50 = 224.03 nM 6.65 Antitumor activity against CHO cells expressing human RFC (PC43-10) transporter ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 450.0 nM 6.35 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 37582241
CHO IC50 = 479.17 nM 6.32 Antitumor activity against CHO cells expressing PCFT (R2/PCFT4) transporter asse... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 1250.0 nM 5.9 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 3130.0 nM 5.5 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 3720.0 nM 5.43 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