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Compound Detail

CHEMBL38709

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O=C(c1ccc([N+](=O)[O-])cc1)N1CCc2cc(S(=O)(=O)N3CC(c4ccccc4)NC3=O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38709
Phase Preclinical
Structure Type MOL
InChI Key PHTUTOMJUWFHHH-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
3.25
ALogP
6
HBA
1
HBD
129.9
PSA (Ų)
0.43
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 C24H20N4O6S
MW 492.51
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.50

Activity Summary

IC50 3 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.46 5.46 3450.0 1
SK-OV-3
CHEMBL614925
 IC50 5.37 5.37 4240.0 1
K562
CHEMBL385
 IC50 4.74 4.74 18020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 3450.0 nM 5.46 Cytotoxicity against human lung carcinoma A549 cell line using MTT assay 9873387
SK-OV-3 IC50 = 4240.0 nM 5.37 Cytotoxicity against human ovarian adenocarcinoma (SK-OV-3) cell line using MTT ... 9873387
K562 IC50 = 18020.0 nM 4.74 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