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Compound Detail

CHEMBL466031

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O=C(CCCCc1cc(CO)no1)Nc1nc(-c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466031
Phase Preclinical
Structure Type MOL
InChI Key MHNQHJJKXMFDIY-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
3.64
ALogP
6
HBA
2
HBD
88.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19N3O3S
MW 357.44
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.64

Literature References

PubMed DOI Target Context # Activities
19419863 10.1016/j.bmcl.2009.04.058 NON-PROTEIN TARGET 2
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 1 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 3 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 6 1
19419863 10.1016/j.bmcl.2009.04.058 Histone deacetylase 2 1
19419863 10.1016/j.bmcl.2009.04.058 Polyamine deacetylase HDAC10 1
19419863 10.1016/j.bmcl.2009.04.058 BXPC-3 1
19419863 10.1016/j.bmcl.2009.04.058 HuP-T3 1
19419863 10.1016/j.bmcl.2009.04.058 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine