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Compound Detail

CHEMBL488457

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O=C1C2=C(C(=O)c3ncccc31)C1(CS2)NC(=O)N(c2ccc(Cl)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL488457
Phase Preclinical
Structure Type MOL
InChI Key VMHZPMBRTFQLHS-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

411.8
MW (Da)
2.61
ALogP
6
HBA
1
HBD
96.4
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H10ClN3O4S
MW 411.83
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.75

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.7 8.7 2.0 1
HeLa
CHEMBL399
 IC50 8.7 8.7 2.0 1
MCF7
CHEMBL387
 IC50 8.4 8.4 4.0 1
ACHN
CHEMBL614519
 IC50 8.4 8.4 4.0 1
CCRF-CEM
CHEMBL382
 IC50 8.0 8.0 10.0 1
MT4
CHEMBL388
 IC50 8.0 8.0 10.0 1
CCRF-SB
CHEMBL614542
 IC50 8.0 8.0 10.0 1
SF-268
CHEMBL613977
 IC50 6.24 6.24 580.0 1
XF498
CHEMBL613533
 IC50 6.23 6.23 590.0 1
MRC5
CHEMBL614181
 IC50 6.1 6.1 800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 2.0 nM 8.7 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
HeLa IC50 = 2.0 nM 8.7 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 19053767
MCF7 IC50 = 4.0 nM 8.4 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 19053767
ACHN IC50 = 4.0 nM 8.4 Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay 19053767
MT4 IC50 = 10.0 nM 8.0 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
CCRF-CEM IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 19053767
CCRF-SB IC50 = 10.0 nM 8.0 Antiproliferative activity against human CCRF-SB cells after 96 hrs by MTT assay 19053767
SF-268 IC50 = 580.0 nM 6.24 Antiproliferative activity against human SF-268 cells after 96 hrs by MTT assay 19053767
XF498 IC50 = 590.0 nM 6.23 Antiproliferative activity against human XF498 cells after 96 hrs by MTT assay 19053767
MRC5 IC50 = 800.0 nM 6.1 Antiproliferative activity against human MRC5 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
19053767 10.1021/jm8007689 MRC5 1
19053767 10.1021/jm8007689 DNA topoisomerase 1 1
19053767 10.1021/jm8007689 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine