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Compound Detail

CHEMBL1814773

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Nc1ncnc2c1c(-c1cc[nH]c1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814773
Phase Preclinical
Structure Type MOL
InChI Key UPQSMPXNDMYOTB-SDBHATRESA-N
20
Targets
24
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
-0.38
ALogP
8
HBA
5
HBD
142.4
PSA (Ų)
0.44
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 C15H17N5O4
MW 331.33
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.84

Activity Summary

IC50 24 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-173
CHEMBL2366145
 IC50 8.4 8.4 4.0 1
BT-549
CHEMBL614072
 IC50 8.22 8.22 6.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.1 7.5875 8.0 4
K562
CHEMBL385
 IC50 8.05 7.765 9.0 2
CT26
CHEMBL613866
 IC50 7.77 7.77 17.0 1
LNCaP
CHEMBL612518
 IC50 7.68 7.68 21.0 1
MDA-MB-231
CHEMBL400
 IC50 7.57 7.57 27.0 1
HeLa
CHEMBL399
 IC50 7.4 7.4 40.0 1
HPAC
CHEMBL612595
 IC50 7.17 7.17 68.0 1
L1210
CHEMBL386
 IC50 7.08 7.08 84.0 1
CCRF-CEM
CHEMBL382
 IC50 6.96 6.96 110.0 1
HL-60
CHEMBL383
 IC50 6.08 6.08 840.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.95 5.95 1120.0 1
C6
CHEMBL614657
 IC50 5.43 5.43 3680.0 1
HT-29
CHEMBL384
 IC50 5.39 5.39 4050.0 1
Adenosine kinase
CHEMBL3589
 IC50 5.35 5.35 4500.0 1
BJ
CHEMBL614358
 IC50 5.21 5.21 6090.0 1
MCF7
CHEMBL387
 IC50 5.2 5.2 6310.0 1
SK-MEL-2
CHEMBL614917
 IC50 5.06 5.06 8710.0 1
EL4
CHEMBL614293
 IC50 5.03 5.03 9420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-173 IC50 = 4.0 nM 8.4 Cytotoxicity against human BV173 cells after 3 days by MTT assay 21711054
BT-549 IC50 = 6.0 nM 8.22 Cytotoxicity against human BT549 cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 8.0 nM 8.1 Cytotoxicity against human CEM-DNR-bulk cells after 3 days by MTT assay 21711054
K562 IC50 = 9.0 nM 8.05 Cytotoxicity against human paclitaxel resistant K562 cells after 3 days by MTT a... 21711054
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Cytotoxicity against mouse P388D1 cells after 3 days by MTT assay 21711054
CT26 IC50 = 17.0 nM 7.77 Cytotoxicity against mouse CT26 cells after 3 days by MTT assay 21711054
LNCaP IC50 = 21.0 nM 7.68 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 21711054
MDA-MB-231 IC50 = 27.0 nM 7.57 Cytotoxicity against human MDA-MB-231 cells after 3 days by MTT assay 21711054
K562 IC50 = 33.0 nM 7.48 Cytotoxicity against human K562 cells after 3 days by MTT assay 21711054
HeLa IC50 = 40.0 nM 7.4 Cytotoxicity against human HeLa cells after 3 days by MTT assay 21711054
HPAC IC50 = 68.0 nM 7.17 Cytotoxicity against human HPAC cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 70.0 nM 7.16 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
NON-PROTEIN TARGET IC50 = 81.0 nM 7.09 Cytotoxicity against human MES-SA cells after 3 days by MTT assay 21711054
L1210 IC50 = 84.0 nM 7.08 Cytotoxicity against mouse L1210 cells after 3 days by MTT assay 21711054
CCRF-CEM IC50 = 110.0 nM 6.96 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054
HL-60 IC50 = 840.0 nM 6.08 Cytotoxicity against human HL60 cells after 3 days by XTT assay 21711054
Mycobacterium tuberculosis IC50 = 1120.0 nM 5.95 Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... 25259627
C6 IC50 = 3680.0 nM 5.43 Cytotoxicity against rat C6 cells after 3 days by MTT assay 21711054
HT-29 IC50 = 4050.0 nM 5.39 Cytotoxicity against human HT-29 cells after 3 days by MTT assay 21711054
Adenosine kinase IC50 = 4500.0 nM 5.35 Inhibition of human ADK expressed in Escherichia coli BL21(DE3) cells using [3H]... 25259627

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