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Compound Detail

CHEMBL488458

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O=C1C2=C(C(=O)c3ncccc31)C1(CS2)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488458
Phase Preclinical
Structure Type MOL
InChI Key FFOLIJUFOTVDCR-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
1.86
ALogP
8
HBA
1
HBD
139.6
PSA (Ų)
0.44
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 C19H10N4O6S
MW 422.38
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 9 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 9.0 9.0 1.0 1
CCRF-SB
CHEMBL614542
 IC50 8.7 8.7 2.0 1
MT4
CHEMBL388
 IC50 8.1 8.1 8.0 1
HeLa
CHEMBL399
 IC50 7.0 7.0 100.0 1
ACHN
CHEMBL614519
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 6.6 6.6 250.0 1
MCF7
CHEMBL387
 IC50 6.46 6.46 350.0 1
XF498
CHEMBL613533
 IC50 5.99 5.99 1030.0 1
SF-268
CHEMBL613977
 IC50 5.82 5.82 1520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 1.0 nM 9.0 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 = 8.0 nM 8.1 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
HeLa IC50 = 100.0 nM 7.0 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 19053767
ACHN IC50 = 100.0 nM 7.0 Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 250.0 nM 6.6 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
MCF7 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 19053767
XF498 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human XF498 cells after 96 hrs by MTT assay 19053767
SF-268 IC50 = 1520.0 nM 5.82 Antiproliferative activity against human SF-268 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