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Compound Detail

CHEMBL162486

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CC[C@@]1(O)C(=O)SCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL162486
Phase Preclinical
Structure Type MOL
InChI Key LFEYNBUYPIVWDZ-FQEVSTJZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.80
ALogP
6
HBA
1
HBD
72.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16N2O3S
MW 364.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.48

Activity Summary

IC50 1 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2900.0 nM 5.54 Concentration that inhibits the proliferation of L1210 cells by 50% 2537428

Literature References

PubMed DOI Target Context # Activities
2537428 10.1021/jm00123a038 DNA topoisomerase 1 1
2537428 10.1021/jm00123a038 L1210 1

Data from ChEMBL 36 via Core Engine