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Compound Detail

CHEMBL1806697

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O=C(OCCCl)N1CCCc2cc(S(=O)(=O)N3CC(c4ccccc4)NC3=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1806697
Phase Preclinical
Structure Type MOL
InChI Key JQMGLDZBLHNRPQ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

463.9
MW (Da)
3.27
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22ClN3O5S
MW 463.94
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.20

Activity Summary

IC50 5 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.92 5.49 1212.0 2
COLO 205
CHEMBL614561
 IC50 5.55 5.55 2821.0 1
SK-OV-3
CHEMBL614925
 IC50 5.01 5.01 9797.0 1
K562
CHEMBL385
 IC50 4.97 4.97 10619.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1212.0 nM 5.92 Anticancer activity against mouse P388D1 cells by MTT assay 21570750
COLO 205 IC50 = 2821.0 nM 5.55 Anticancer activity against human COLO205 cells by MTT assay 21570750
NON-PROTEIN TARGET IC50 = 8676.0 nM 5.06 Anticancer activity against human KATO III cells by MTT assay 21570750
SK-OV-3 IC50 = 9797.0 nM 5.01 Anticancer activity against human SKOV3 cells by MTT assay 21570750
K562 IC50 = 10619.0 nM 4.97 Anticancer activity against human K562 cells by MTT assay 21570750

Literature References

PubMed DOI Target Context # Activities
21570750 10.1016/j.ejmech.2011.04.042 NON-PROTEIN TARGET 2
21570750 10.1016/j.ejmech.2011.04.042 A549 1
21570750 10.1016/j.ejmech.2011.04.042 COLO 205 1
21570750 10.1016/j.ejmech.2011.04.042 K562 1
21570750 10.1016/j.ejmech.2011.04.042 SK-OV-3 1

Data from ChEMBL 36 via Core Engine