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Compound Detail

CHEMBL540070

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Br.COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540070
Phase Preclinical
Structure Type MOL
InChI Key ORNYSFFJCBCUPL-UHFFFAOYSA-N
Parent Compound CHEMBL43
Active Moiety CHEMBL43
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.51
ALogP
5
HBA
2
HBD
80.3
PSA (Ų)
0.49
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 C21H20BrN3O3S
MW 474.38
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.11

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.3 7.3 50.0 1
A2780
CHEMBL614004
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 50.0 nM 7.3 Cytotoxic potency required to inhibit L1210 cell growth by 50% after cell drug c... 9371240
A2780 IC50 = 100.0 nM 7.0 Cytotoxic potency required to inhibit A2780 cell growth by 50% after cell drug c... 9371240

Literature References

PubMed DOI Target Context # Activities
9371240 10.1021/jm970114u Nucleic Acid 2
9371240 10.1021/jm970114u Calf thymus DNA 2
9371240 10.1021/jm970114u L1210 1
9371240 10.1021/jm970114u A2780 1

Data from ChEMBL 36 via Core Engine