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Compound Detail

CHEMBL1814768

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Nc1ncnc2c1c(-c1cccs1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1814768
Phase Preclinical
Structure Type MOL
InChI Key NDCVWNGSVILVCE-PMXXHBEXSA-N
27
Targets
48
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 0.29

Activity Summary

IC50 48 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 8.0 7.568 10.0 5
LNCaP
CHEMBL612518
 IC50 7.75 7.75 18.0 1
CCRF-CEM
CHEMBL382
 IC50 7.7 7.5667 20.0 3
K562
CHEMBL385
 IC50 7.7 7.57 20.0 5
HeLa S3
CHEMBL4296436
 IC50 7.7 7.7 20.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.7 7.2317 20.0 6
MDA-MB-231
CHEMBL400
 IC50 7.58 7.58 26.0 1
HeLa
CHEMBL399
 IC50 7.48 7.48 33.0 1
Unchecked
CHEMBL612545
 IC50 7.4 7.31 40.0 2
A549
CHEMBL392
 IC50 7.4 6.14 40.0 2
HPAC
CHEMBL612595
 IC50 7.16 7.16 70.0 1
HT-29
CHEMBL384
 IC50 7.02 7.02 96.0 1
BV-173
CHEMBL2366145
 IC50 6.98 6.98 105.0 1
L1210
CHEMBL386
 IC50 6.94 6.94 115.0 1
BT-549
CHEMBL614072
 IC50 6.92 6.92 119.0 1
CT26
CHEMBL613866
 IC50 6.91 6.91 124.0 1
MAT-Ly-Lu
CHEMBL612579
 IC50 6.75 6.75 180.0 1
U2OS
CHEMBL615023
 IC50 6.29 6.29 510.0 1
MCF7
CHEMBL387
 IC50 6.28 6.28 528.0 1
HL-60
CHEMBL383
 IC50 6.02 6.02 950.0 3
SK-MEL-2
CHEMBL614917
 IC50 5.7 5.7 1980.0 1
C6
CHEMBL614657
 IC50 5.34 5.34 4540.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.33 5.33 4730.0 2
PC-3
CHEMBL390
 IC50 5.06 5.06 8730.0 1
EL4
CHEMBL614293
 IC50 5.03 5.03 9300.0 1
BJ
CHEMBL614358
 IC50 5.01 4.595 9850.0 2
MRC5
CHEMBL614181
 IC50 4.41 4.41 39400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 10.0 nM 8.0 Cytostatic activity against human HCT116 cells after 72 hrs by MTT assay 24397620
LNCaP IC50 = 18.0 nM 7.75 Cytotoxicity against human LNCAP cells after 3 days by MTT assay 21711054
HeLa S3 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 30281308
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human HeLaS3 cells after 3 days by XTT assay 21711054
K562 IC50 = 20.0 nM 7.7 Antiproliferative activity against human K562 cells after 3 days by MTS assay 30281308
HCT-116 IC50 = 20.0 nM 7.7 Antiproliferative activity against p53 gene knocked out human HCT116 cells after... 30281308
HCT-116 IC50 = 20.0 nM 7.7 Antiproliferative activity against human HCT116 cells after 3 days by MTS assay 30281308
CCRF-CEM IC50 = 20.0 nM 7.7 Antiproliferative activity against human CCRF-CEM cells after 3 days by MTS assa... 30281308
CCRF-CEM IC50 = 20.0 nM 7.7 Cytostatic activity against human CCRF-CEM cells after 72 hrs by MTT assay 24397620
K562 IC50 = 20.0 nM 7.7 Cytostatic activity against paclitaxel-resistant human K562 cells after 72 hrs b... 24397620
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Antiproliferative activity against human HeLaS3 cells after 72 hrs by XTT assay 24397620
K562 IC50 = 25.0 nM 7.6 Cytotoxicity against human K562 cells after 3 days by MTT assay 21711054
MDA-MB-231 IC50 = 26.0 nM 7.58 Cytotoxicity against human MDA-MB-231 cells after 3 days by MTT assay 21711054
NON-PROTEIN TARGET IC50 = 28.0 nM 7.55 Cytotoxicity against mouse P388D1 cells after 3 days by MTT assay 21711054
K562 IC50 = 30.0 nM 7.52 Cytostatic activity against human K562 cells after 72 hrs by MTT assay 24397620
HeLa IC50 = 33.0 nM 7.48 Cytotoxicity against human HeLa cells after 3 days by MTT assay 21711054
Unchecked IC50 = 40.0 nM 7.4 Antiproliferative activity against human K562-TAX cells after 3 days by MTS assa... 30281308
A549 IC50 = 40.0 nM 7.4 Cytostatic activity against human A549 cells after 72 hrs by MTT assay 24397620
K562 IC50 = 47.0 nM 7.33 Cytotoxicity against human paclitaxel resistant K562 cells after 3 days by MTT a... 21711054
CCRF-CEM IC50 = 50.0 nM 7.3 Cytotoxicity against human CCRF-CEM cells after 3 days by XTT assay 21711054

Literature References

PubMed DOI Target Context # Activities
30281308 10.1021/acs.jmedchem.8b01258 CCRF-CEM 15
21711054 10.1021/jm2005173 NON-PROTEIN TARGET 10
24397620 10.1021/jm4018948 CCRF-CEM 8
21711054 10.1021/jm2005173 DU-145 7
21711054 10.1021/jm2005173 CCRF-CEM 5
25259627 10.1021/jm500497v Mycobacterium tuberculosis 3
25259627 10.1021/jm500497v Adenosine kinase 2
24397620 10.1021/jm4018948 Escherichia coli 2
21711054 10.1021/jm2005173 BT-549 2
24397620 10.1021/jm4018948 K562 2
21711054 10.1021/jm2005173 K562 2
21711054 10.1021/jm2005173 HCT-116 2
21711054 10.1021/jm2005173 PC-3 2
25259627 10.1021/jm500497v Unchecked 2
24397620 10.1021/jm4018948 Hepatitis C virus 2
24397620 10.1021/jm4018948 HCT-116 2
24397620 10.1021/jm4018948 Pseudomonas aeruginosa 2
24397620 10.1021/jm4018948 Huh-7 2
24397620 10.1021/jm4018948 NON-PROTEIN TARGET 2
24397620 10.1021/jm4018948 Staphylococcus aureus 2

Data from ChEMBL 36 via Core Engine