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Compound Detail

CHEMBL1814776

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C#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814776
Phase Preclinical
Structure Type MOL
InChI Key ANCWCJFYCNNXDR-QYVSTXNMSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
-1.39
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4O4
MW 290.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.76

Activity Summary

IC50 8 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.7 20.0 1
HL-60
CHEMBL383
 IC50 7.05 7.05 90.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 6.89 6.89 130.0 1
Adenosine kinase
CHEMBL3589
 IC50 6.7 6.7 200.0 2
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 4.39 4.39 41000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 10.0 nM 8.0 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
HL-60 IC50 = 90.0 nM 7.05 Cytotoxicity against human HL60 cells after 3 days by XTT assay 21711054
Mycobacterium tuberculosis IC50 = 130.0 nM 6.89 Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... 25259627
Adenosine kinase IC50 = 200.0 nM 6.7 Inhibition of human ADK using [3H]-adenosine by scintillation counting 21711054
Adenosine kinase IC50 = 200.0 nM 6.7 Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]... 25259627
Unchecked IC50 = 330.0 nM 6.48 Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... 25259627
Histone-lysine N-methyltransferase, H3 lysine-79 specific IC50 = 41000.0 nM 4.39 Inhibition of DOT1L (unknown origin) using chicken nucleosome as substrate in pr... 27485386

Literature References

PubMed DOI Target Context # Activities
25259627 10.1021/jm500497v Adenosine kinase 10
25259627 10.1021/jm500497v Unchecked 7
25259627 10.1021/jm500497v Mycobacterium tuberculosis 3
21711054 10.1021/jm2005173 HL-60 1
27485386 10.1016/j.bmcl.2016.07.041 Histone-lysine N-methyltransferase, H3 lysine-79 specific 1
25259627 10.1021/jm500497v BJ 1
25259627 10.1021/jm500497v MRC5 1
21711054 10.1021/jm2005173 Adenosine kinase 1
21711054 10.1021/jm2005173 CCRF-CEM 1
21711054 10.1021/jm2005173 NON-PROTEIN TARGET 1
21711054 10.1021/jm2005173 A549 1
21711054 10.1021/jm2005173 MT4 1
21711054 10.1021/jm2005173 BT-549 1
21711054 10.1021/jm2005173 Unchecked 1
21711054 10.1021/jm2005173 HCT-15 1
21711054 10.1021/jm2005173 HCT-116 1
21711054 10.1021/jm2005173 PC-3 1
21711054 10.1021/jm2005173 DU-145 1
21711054 10.1021/jm2005173 NCI-H23 1

Data from ChEMBL 36 via Core Engine