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Compound Detail

CHEMBL1814770

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Nc1ncnc2c1c(-c1ccsc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814770
Phase Preclinical
Structure Type MOL
InChI Key MTBJDLSSYZDTQX-SDBHATRESA-N
19
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
0.35
ALogP
9
HBA
4
HBD
126.7
PSA (Ų)
0.54
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 C15H16N4O4S
MW 348.38
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness 0.09

Activity Summary

IC50 23 meas. best 7.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BV-173
CHEMBL2366145
 IC50 7.54 7.54 29.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.22 7.105 60.0 4
K562
CHEMBL385
 IC50 7.17 7.1 67.0 2
LNCaP
CHEMBL612518
 IC50 7.17 7.17 68.0 1
MDA-MB-231
CHEMBL400
 IC50 7.09 7.09 82.0 1
CCRF-CEM
CHEMBL382
 IC50 6.96 6.96 110.0 1
HPAC
CHEMBL612595
 IC50 6.96 6.96 110.0 1
BT-549
CHEMBL614072
 IC50 6.92 6.92 120.0 1
HeLa
CHEMBL399
 IC50 6.91 6.91 124.0 1
HT-29
CHEMBL384
 IC50 6.74 6.74 184.0 1
HCT-116
CHEMBL394
 IC50 6.71 6.71 194.0 1
L1210
CHEMBL386
 IC50 6.7 6.7 199.0 1
CT26
CHEMBL613866
 IC50 6.65 6.65 225.0 1
MAT-Ly-Lu
CHEMBL612579
 IC50 6.28 6.28 525.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.41 5.41 3930.0 1
Unchecked
CHEMBL612545
 IC50 5.18 5.18 6600.0 1
HL-60
CHEMBL383
 IC50 5.18 5.18 6620.0 1
MCF7
CHEMBL387
 IC50 5.14 5.14 7250.0 1
C6
CHEMBL614657
 IC50 5.08 5.08 8290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BV-173 IC50 = 29.0 nM 7.54 Cytotoxicity against human BV173 cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 60.0 nM 7.22 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
K562 IC50 = 67.0 nM 7.17 Cytotoxicity against human K562 cells after 3 days by MTT assay 21711054
LNCaP IC50 = 68.0 nM 7.17 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 76.0 nM 7.12 Cytotoxicity against human MES-SA cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 76.0 nM 7.12 Cytotoxicity against mouse P388D1 cells after 3 days by MTT assay 21711054
MDA-MB-231 IC50 = 82.0 nM 7.09 Cytotoxicity against human MDA-MB-231 cells after 3 days by MTT assay 21711054
K562 IC50 = 93.0 nM 7.03 Cytotoxicity against human paclitaxel resistant K562 cells after 3 days by MTT a... 21711054
CCRF-CEM IC50 = 110.0 nM 6.96 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054
NON-PROTEIN TARGET IC50 = 110.0 nM 6.96 Cytotoxicity against human CEM-DNR-bulk cells after 3 days by MTT assay 21711054
HPAC IC50 = 110.0 nM 6.96 Cytotoxicity against human HPAC cells after 3 days by MTT assay 21711054
BT-549 IC50 = 120.0 nM 6.92 Cytotoxicity against human BT549 cells after 3 days by MTT assay 21711054
HeLa IC50 = 124.0 nM 6.91 Cytotoxicity against human HeLa cells after 3 days by MTT assay 21711054
HT-29 IC50 = 184.0 nM 6.74 Cytotoxicity against human HT-29 cells after 3 days by MTT assay 21711054
HCT-116 IC50 = 194.0 nM 6.71 Cytotoxicity against human HCT116 cells after 3 days by MTT assay 21711054
L1210 IC50 = 199.0 nM 6.7 Cytotoxicity against mouse L1210 cells after 3 days by MTT assay 21711054
CT26 IC50 = 225.0 nM 6.65 Cytotoxicity against mouse CT26 cells after 3 days by MTT assay 21711054
MAT-Ly-Lu IC50 = 525.0 nM 6.28 Cytotoxicity against rat MAT-LyLu cells after 3 days by MTT assay 21711054
Mycobacterium tuberculosis IC50 = 3930.0 nM 5.41 Antimycobacterial activity against Mycobacterium bovis BCG assessed as microbial... 25259627
HL-60 IC50 = 6620.0 nM 5.18 Cytotoxicity against human HL60 cells after 3 days by XTT 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