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Compound Detail

CHEMBL524101

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O=C1NNC(=O)C2(CSC3=C2C(=O)c2ncccc2C3=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524101
Phase Preclinical
Structure Type MOL
InChI Key WTDZQIBHGGRTSN-UHFFFAOYSA-N
9
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
-0.46
ALogP
6
HBA
3
HBD
117.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8N4O4S
MW 316.30
Aromatic Rings 1
Heavy Atoms 22

Activity Summary

IC50 13 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 7.32 7.32 48.0 1
CCRF-CEM
CHEMBL382
 IC50 6.35 6.35 450.0 1
MT4
CHEMBL388
 IC50 6.3 6.2733 500.0 3
HeLa
CHEMBL399
 IC50 6.01 6.01 980.0 1
ACHN
CHEMBL614519
 IC50 5.98 5.98 1050.0 1
MCF7
CHEMBL387
 IC50 5.9 5.9 1250.0 1
HT-29
CHEMBL384
 IC50 5.8 5.8 1580.0 3
SF-268
CHEMBL613977
 IC50 5.32 5.32 4820.0 1
XF498
CHEMBL613533
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 48.0 nM 7.32 Antiproliferative activity against human CCRF-SB cells after 96 hrs by MTT assay 19053767
CCRF-CEM IC50 = 450.0 nM 6.35 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 19053767
MT4 IC50 = 500.0 nM 6.3 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
MT4 IC50 = 550.0 nM 6.26 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
MT4 IC50 = 550.0 nM 6.26 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
HeLa IC50 = 980.0 nM 6.01 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 19053767
ACHN IC50 = 1050.0 nM 5.98 Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay 19053767
MCF7 IC50 = 1250.0 nM 5.9 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 1580.0 nM 5.8 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 1600.0 nM 5.8 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
SF-268 IC50 = 4820.0 nM 5.32 Antiproliferative activity against human SF-268 cells after 96 hrs by MTT assay 19053767
XF498 IC50 = 5000.0 nM 5.3 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 3
19053767 10.1021/jm8007689 HT-29 3
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