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Compound Detail

CHEMBL39830

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Nc1ccc(C(=O)N2CCc3cc(S(=O)(=O)N4CC(c5ccccc5)NC4=O)ccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39830
Phase Preclinical
Structure Type MOL
InChI Key YZBUIQWOLSBWEX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
2.93
ALogP
5
HBA
2
HBD
112.8
PSA (Ų)
0.58
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 C24H22N4O4S
MW 462.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.25

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.7 6.7 200.0 1
K562
CHEMBL385
 IC50 6.36 6.36 440.0 1
SK-OV-3
CHEMBL614925
 IC50 5.91 5.91 1240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 200.0 nM 6.7 Cytotoxicity against human lung carcinoma A549 cell line using MTT assay 9873387
K562 IC50 = 440.0 nM 6.36 Cytotoxicity against human chronic myelogenous leukemia (K562) cell line using M... 9873387
SK-OV-3 IC50 = 1240.0 nM 5.91 Cytotoxicity against human ovarian adenocarcinoma (SK-OV-3) cell line using MTT ... 9873387

Literature References

PubMed DOI Target Context # Activities
9873387 10.1016/s0960-894x(98)00261-3 NON-PROTEIN TARGET 2
9873387 10.1016/s0960-894x(98)00261-3 Colon 26 2
9873387 10.1016/s0960-894x(98)00261-3 NCI-H23 2
9873387 10.1016/s0960-894x(98)00261-3 SW-620 2
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