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Compound Detail

CHEMBL454889

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O=C1NN(c2ccc([N+](=O)[O-])cc2)C(=O)C2(CSC3=C2C(=O)c2ncccc2C3=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454889
Phase Preclinical
Structure Type MOL
InChI Key LSJRAXQSPRWLFJ-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

437.4
MW (Da)
1.37
ALogP
8
HBA
2
HBD
151.6
PSA (Ų)
0.53
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H11N5O6S
MW 437.39
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.71

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 8.7 8.7 2.0 1
CCRF-SB
CHEMBL614542
 IC50 8.7 8.7 2.0 1
MT4
CHEMBL388
 IC50 8.3 8.3 5.0 1
MCF7
CHEMBL387
 IC50 6.26 6.26 550.0 1
HeLa
CHEMBL399
 IC50 6.21 6.21 610.0 1
ACHN
CHEMBL614519
 IC50 6.19 6.19 650.0 1
HT-29
CHEMBL384
 IC50 6.0 6.0 1010.0 1
SF-268
CHEMBL613977
 IC50 5.45 5.45 3550.0 1
XF498
CHEMBL613533
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 2.0 nM 8.7 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 19053767
CCRF-SB IC50 = 2.0 nM 8.7 Antiproliferative activity against human CCRF-SB cells after 96 hrs by MTT assay 19053767
MT4 IC50 = 5.0 nM 8.3 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
MCF7 IC50 = 550.0 nM 6.26 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 19053767
HeLa IC50 = 610.0 nM 6.21 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 19053767
ACHN IC50 = 650.0 nM 6.19 Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 1010.0 nM 6.0 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
SF-268 IC50 = 3550.0 nM 5.45 Antiproliferative activity against human SF-268 cells after 96 hrs by MTT assay 19053767
XF498 IC50 = 4800.0 nM 5.32 Antiproliferative activity against human XF498 cells after 96 hrs by MTT assay 19053767

Literature References

PubMed DOI Target Context # Activities
19053767 10.1021/jm8007689 MT4 1
19053767 10.1021/jm8007689 HT-29 1
19053767 10.1021/jm8007689 CCRF-CEM 1
19053767 10.1021/jm8007689 CCRF-SB 1
19053767 10.1021/jm8007689 MCF7 1
19053767 10.1021/jm8007689 HeLa 1
19053767 10.1021/jm8007689 ACHN 1
19053767 10.1021/jm8007689 SF-268 1
19053767 10.1021/jm8007689 XF498 1

Data from ChEMBL 36 via Core Engine