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Compound Detail

CHEMBL1995718

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CCCn1c(=O)c2ccccc2n2c(SC)nnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1995718
Phase Preclinical
Structure Type MOL
InChI Key QCMQLIPWNDLWDB-UHFFFAOYSA-N
0
Targets
0
Activities
0
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

274.4
MW (Da)
2.18
ALogP
6
HBA
0
HBD
52.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H14N4OS
MW 274.35
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -2.16

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8543 hr Mus musculus
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Literature References

PubMed DOI Target Context # Activities
33175530 10.1021/acs.jmedchem.0c01669 ADMET 7
33175530 10.1021/acs.jmedchem.0c01669 Unchecked 4
33175530 10.1021/acs.jmedchem.0c01669 HeLa 4
33175530 10.1021/acs.jmedchem.0c01669 Serine/threonine-protein kinase PLK1 3

Data from ChEMBL 36 via Core Engine