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Compound Detail

CHEMBL5395817

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O=C(CCCCCCNC(=S)Nc1cccnc1)N(Cc1ccco1)C1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395817
Phase Preclinical
Structure Type MOL
InChI Key GTLRFCYIMXFNKV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
4.88
ALogP
4
HBA
2
HBD
70.4
PSA (Ų)
0.39
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H32N4O2S
MW 428.60
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -2.02

Activity Summary

IC50 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MIA PaCa-2
CHEMBL614725
 IC50 6.82 6.82 153.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MIA PaCa-2 IC50 = 153.0 nM 6.82 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell viabi... 36787658

Literature References

PubMed DOI Target Context # Activities
36787658 10.1016/j.ejmech.2023.115170 MIA PaCa-2 1

Data from ChEMBL 36 via Core Engine