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Compound Detail

CHEMBL39033

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O=C(c1ccccc1)N1CCc2cc(S(=O)(=O)N3CC(c4ccccc4)NC3=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39033
Phase Preclinical
Structure Type MOL
InChI Key OXCLENVMHHTHLI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
3.34
ALogP
4
HBA
1
HBD
86.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N3O4S
MW 447.52
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

IC50 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.36 6.36 440.0 1
SK-OV-3
CHEMBL614925
 IC50 6.25 6.25 560.0 1
K562
CHEMBL385
 IC50 5.38 5.38 4120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 440.0 nM 6.36 Cytotoxicity against human lung carcinoma A549 cell line using MTT assay 9873387
SK-OV-3 IC50 = 560.0 nM 6.25 Cytotoxicity against human ovarian adenocarcinoma (SK-OV-3) cell line using MTT ... 9873387
K562 IC50 = 4120.0 nM 5.38 Cytotoxicity against human chronic myelogenous leukemia (K562) cell line using M... 9873387

Literature References

PubMed DOI Target Context # Activities
9873387 10.1016/s0960-894x(98)00261-3 A549 1
9873387 10.1016/s0960-894x(98)00261-3 K562 1
9873387 10.1016/s0960-894x(98)00261-3 SK-OV-3 1

Data from ChEMBL 36 via Core Engine