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Compound Detail

CHEMBL5408762

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CCCCNC(=O)CCNC1=C(C#N)C(=O)c2cccc3c(SC4CCCCC4)ccc1c23
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408762
Phase Preclinical
Structure Type MOL
InChI Key PHDKQIUNOKVNCF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.59
ALogP
5
HBA
2
HBD
82.0
PSA (Ų)
0.48
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31N3O2S
MW 461.63
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.89

Activity Summary

Ki 1 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 880.0 nM 6.06 Inhibition of Fam-labeled BimBH3 peptide binding to N-terminal 6His-tagged human... 38011535

Literature References

PubMed DOI Target Context # Activities
38011535 10.1021/acs.jmedchem.3c01783 Unchecked 2

Data from ChEMBL 36 via Core Engine