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Compound Detail

CHEMBL1814767

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Nc1ncnc2c1c(-c1ccco1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814767
Phase Preclinical
Structure Type MOL
InChI Key LHLVHKTXINGVSH-SDBHATRESA-N
10
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
-0.12
ALogP
9
HBA
4
HBD
139.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16N4O5
MW 332.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.52

Activity Summary

IC50 17 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 7.52 7.52 30.0 1
HCT-116
CHEMBL394
 IC50 7.52 7.145 30.0 2
CCRF-CEM
CHEMBL382
 IC50 7.4 7.2 40.0 2
K562
CHEMBL385
 IC50 7.4 7.35 40.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.3 7.0933 50.0 3
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1
HL-60
CHEMBL383
 IC50 4.94 4.935 11600.0 2
Mycobacterium tuberculosis
CHEMBL360
 IC50 4.76 4.76 17400.0 2
BJ
CHEMBL614358
 IC50 4.74 4.74 18300.0 1
MRC5
CHEMBL614181
 IC50 4.44 4.44 36500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 30.0 nM 7.52 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
HCT-116 IC50 = 30.0 nM 7.52 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 40.0 nM 7.4 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
CCRF-CEM IC50 = 40.0 nM 7.4 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 50.0 nM 7.3 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
CCRF-CEM IC50 = 100.0 nM 7.0 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054
HCT-116 IC50 = 170.0 nM 6.77 Cytostatic activity against p53-deficient human HCT116 cells after 72 hrs by MTT... 24397620
NON-PROTEIN TARGET IC50 = 210.0 nM 6.68 Cytostatic activity against human CEM-DNR-bulk cells after 72 hrs by MTT assay 24397620
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of Mycobacterium tuberculosis ADK expressed in Escherichia coli BL21(... 25259627
HL-60 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human HL60 cells after 72 hrs by XTT assay 24397620
HL-60 IC50 = 11640.0 nM 4.93 Cytotoxicity against human HL60 cells after 3 days by XTT assay 21711054
Mycobacterium tuberculosis IC50 = 17400.0 nM 4.76 Antimycobacterial activity against Mycobacterium bovis BCG after 5 days by MTT a... 24397620
Mycobacterium tuberculosis IC50 = 17400.0 nM 4.76 Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... 25259627
BJ IC50 = 18300.0 nM 4.74 Cytostatic activity against human BJ cells after 72 hrs by MTT assay 24397620
MRC5 IC50 = 36500.0 nM 4.44 Cytostatic activity against human MRC5 cells after 72 hrs by MTT assay 24397620

Literature References

PubMed DOI Target Context # Activities
25259627 10.1021/jm500497v Adenosine kinase 11
25259627 10.1021/jm500497v Unchecked 8
25259627 10.1021/jm500497v Mycobacterium tuberculosis 3
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 K562 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Escherichia coli 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2
21711054 10.1021/jm2005173 NON-PROTEIN TARGET 1
24397620 10.1021/jm4018948 Enterococcus faecalis 1
21711054 10.1021/jm2005173 Adenosine kinase 1
21711054 10.1021/jm2005173 CCRF-CEM 1
21711054 10.1021/jm2005173 MT4 1
21711054 10.1021/jm2005173 BT-549 1
21711054 10.1021/jm2005173 HCT-15 1
21711054 10.1021/jm2005173 HCT-116 1
21711054 10.1021/jm2005173 DU-145 1

Data from ChEMBL 36 via Core Engine