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Compound Detail

CHEMBL454888

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Cc1ccc(N2NC(=O)NC3(CSC4=C3C(=O)c3ncccc3C4=O)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454888
Phase Preclinical
Structure Type MOL
InChI Key DJMAZMQCAGJMQH-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

406.4
MW (Da)
1.77
ALogP
6
HBA
2
HBD
108.5
PSA (Ų)
0.75
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 C20H14N4O4S
MW 406.42
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.50

Activity Summary

IC50 9 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-SB
CHEMBL614542
 IC50 7.43 7.43 37.0 1
CCRF-CEM
CHEMBL382
 IC50 7.16 7.16 70.0 1
MT4
CHEMBL388
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 6.7 6.7 200.0 1
HeLa
CHEMBL399
 IC50 6.68 6.68 210.0 1
MCF7
CHEMBL387
 IC50 6.39 6.39 410.0 1
ACHN
CHEMBL614519
 IC50 6.3 6.3 500.0 1
SF-268
CHEMBL613977
 IC50 5.68 5.68 2100.0 1
XF498
CHEMBL613533
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-SB IC50 = 37.0 nM 7.43 Antiproliferative activity against human CCRF-SB cells after 96 hrs by MTT assay 19053767
CCRF-CEM IC50 = 70.0 nM 7.16 Antiproliferative activity against human CCRF-CEM cells after 96 hrs by MTT assa... 19053767
MT4 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MT4 cells after 96 hrs by MTT assay 19053767
HT-29 IC50 = 200.0 nM 6.7 Antiproliferative activity against human HT-29 cells after 96 hrs by MTT assay 19053767
HeLa IC50 = 210.0 nM 6.68 Antiproliferative activity against human HeLa cells after 96 hrs by MTT assay 19053767
MCF7 IC50 = 410.0 nM 6.39 Antiproliferative activity against human MCF7 cells after 96 hrs by MTT assay 19053767
ACHN IC50 = 500.0 nM 6.3 Antiproliferative activity against human ACHN cells after 96 hrs by MTT assay 19053767
SF-268 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human SF-268 cells after 96 hrs by MTT assay 19053767
XF498 IC50 = 3800.0 nM 5.42 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