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Compound Detail

CHEMBL5400671

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Nc1nc2ccn(CCCNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400671
Phase Preclinical
Structure Type MOL
InChI Key CRAUADKOEAURAD-HNNXBMFYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
0.86
ALogP
8
HBA
6
HBD
192.4
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O6
MW 456.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.61

Activity Summary

Ki 4 meas. best 4.83
IC50 3 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 8.21 8.21 6.2 1
CHO
CHEMBL613853
 IC50 8.16 8.11 6.9 2
Trifunctional purine biosynthetic protein adenosine-3
CHEMBL3972
 Ki 4.83 4.83 14640.0 1
Bifunctional purine biosynthesis protein ATIC
CHEMBL2518
 Ki 4.78 4.78 16540.0 1
Serine hydroxymethyltransferase, cytosolic
CHEMBL1772927
 Ki 4.74 4.74 18210.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 Ki 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6.17 nM 8.21 Antitumor activity against human KB cells expressing RFC transporter coexpressin... 37582241
CHO IC50 = 6.88 nM 8.16 Antitumor activity against CHO cells expressing human FR-alpha (RT16) transporte... 37582241
CHO IC50 = 8.76 nM 8.06 Antitumor activity against CHO cells expressing human FR-beta (D4) transporter a... 37582241
Trifunctional purine biosynthetic protein adenosine-3 Ki = 14640.0 nM 4.83 Binding affinity to N-terminal 6His-tagged human GARFTase (808 to 1010 residues)... 37582241
Bifunctional purine biosynthesis protein ATIC Ki = 16540.0 nM 4.78 Binding affinity to N-terminal 6His-tagged full length human ATIC expressed in E... 37582241
Serine hydroxymethyltransferase, cytosolic Ki = 18210.0 nM 4.74 Binding affinity to N-terminal 6His-tagged full length truncated SHMT1 (unknown ... 37582241
Serine hydroxymethyltransferase, mitochondrial Ki = 21300.0 nM 4.67 Binding affinity to N-terminal 6His-tagged truncated SHMT2 (30 to 504 residues) ... 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