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Compound Detail

CHEMBL206013

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O=C(NC(=O)c1ccccc1)Nc1ccc(S(=O)(=O)c2ncc(Br)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL206013
Phase Preclinical
Structure Type MOL
InChI Key DXXDKMTVYZBLAY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

461.3
MW (Da)
3.03
ALogP
6
HBA
2
HBD
118.1
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 C18H13BrN4O4S
MW 461.30
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.67

Literature References

PubMed DOI Target Context # Activities
16570932 10.1021/jm051261s MCF7 3
16570932 10.1021/jm051261s Tubulin 2
16570932 10.1021/jm051261s ASPC1 1
16570932 10.1021/jm051261s PANC-1 1
16570932 10.1021/jm051261s Panc203 1
16570932 10.1021/jm051261s Panc430 1
16570932 10.1021/jm051261s Panc1005 1
16570932 10.1021/jm051261s MIA PaCa-2 1
16570932 10.1021/jm051261s Hs 766 1
16570932 10.1021/jm051261s CWR22R 1
16570932 10.1021/jm051261s LNCaP 1
16570932 10.1021/jm051261s LAPC4 1

Data from ChEMBL 36 via Core Engine