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Compound Detail

CHEMBL1814774

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Nc1ncnc2c1c(-c1cn[nH]c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814774
Phase Preclinical
Structure Type MOL
InChI Key JEAVSNIQKJXJER-IDTAVKCVSA-N
14
Targets
18
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

332.3
MW (Da)
-0.98
ALogP
9
HBA
5
HBD
155.3
PSA (Ų)
0.41
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 C14H16N6O4
MW 332.32
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.40

Activity Summary

IC50 18 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine kinase
CHEMBL3589
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.04 6.025 92.0 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.03 6.445 93.0 4
BT-549
CHEMBL614072
 IC50 6.97 6.97 108.0 1
HT-29
CHEMBL384
 IC50 6.87 6.87 136.0 1
HPAC
CHEMBL612595
 IC50 6.85 6.85 141.0 1
HeLa
CHEMBL399
 IC50 6.73 6.73 185.0 1
L1210
CHEMBL386
 IC50 6.59 6.59 258.0 1
CT26
CHEMBL613866
 IC50 6.4 6.4 396.0 1
C6
CHEMBL614657
 IC50 6.27 6.27 538.0 1
CCRF-CEM
CHEMBL382
 IC50 6.25 6.25 560.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.51 5.51 3080.0 1
LNCaP
CHEMBL612518
 IC50 5.02 5.02 9550.0 1
BV-173
CHEMBL2366145
 IC50 5.01 5.01 9780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine kinase IC50 = 50.0 nM 7.3 Inhibition of human ADK using [3H]-adenosine by scintillation counting 21711054
K562 IC50 = 92.0 nM 7.04 Cytotoxicity against human paclitaxel resistant K562 cells after 3 days by MTT a... 21711054
NON-PROTEIN TARGET IC50 = 93.0 nM 7.03 Cytotoxicity against mouse P388D1 cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 104.0 nM 6.98 Cytotoxicity against human CEM-DNR-bulk cells after 3 days by MTT assay 21711054
BT-549 IC50 = 108.0 nM 6.97 Cytotoxicity against human BT549 cells after 3 days by MTT assay 21711054
HT-29 IC50 = 136.0 nM 6.87 Cytotoxicity against human HT-29 cells after 3 days by MTT assay 21711054
HPAC IC50 = 141.0 nM 6.85 Cytotoxicity against human HPAC cells after 3 days by MTT assay 21711054
HeLa IC50 = 185.0 nM 6.73 Cytotoxicity against human HeLa cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
L1210 IC50 = 258.0 nM 6.59 Cytotoxicity against mouse L1210 cells after 3 days by MTT assay 21711054
CT26 IC50 = 396.0 nM 6.4 Cytotoxicity against mouse CT26 cells after 3 days by MTT assay 21711054
C6 IC50 = 538.0 nM 6.27 Cytotoxicity against rat C6 cells after 3 days by MTT assay 21711054
CCRF-CEM IC50 = 560.0 nM 6.25 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054
Mycobacterium tuberculosis IC50 = 3080.0 nM 5.51 Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... 25259627
NON-PROTEIN TARGET IC50 = 7740.0 nM 5.11 Cytotoxicity against human MES-SA cells after 3 days by MTT assay 21711054
LNCaP IC50 = 9550.0 nM 5.02 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 21711054
K562 IC50 = 9830.0 nM 5.01 Cytotoxicity against human K562 cells after 3 days by MTT assay 21711054
BV-173 IC50 = 9780.0 nM 5.01 Cytotoxicity against human BV173 cells after 3 days by MTT assay 21711054

Literature References

PubMed DOI Target Context # Activities
21711054 10.1021/jm2005173 NON-PROTEIN TARGET 6
25259627 10.1021/jm500497v Mycobacterium tuberculosis 3
25259627 10.1021/jm500497v Adenosine kinase 2
25259627 10.1021/jm500497v Unchecked 2
21711054 10.1021/jm2005173 K562 2
21711054 10.1021/jm2005173 BT-549 2
21711054 10.1021/jm2005173 HCT-116 2
21711054 10.1021/jm2005173 PC-3 2
21711054 10.1021/jm2005173 Unchecked 1
21711054 10.1021/jm2005173 HCT-15 1
21711054 10.1021/jm2005173 MT4 1
21711054 10.1021/jm2005173 HL-60 1
21711054 10.1021/jm2005173 CCRF-CEM 1
21711054 10.1021/jm2005173 Adenosine kinase 1
21711054 10.1021/jm2005173 BV-173 1
21711054 10.1021/jm2005173 L1210 1
21711054 10.1021/jm2005173 DU-145 1
21711054 10.1021/jm2005173 MCF7 1
21711054 10.1021/jm2005173 MDA-MB-231 1
21711054 10.1021/jm2005173 NCI-H23 1

Data from ChEMBL 36 via Core Engine