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Compound Detail

CHEMBL5401110

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CN(C)CCCn1c2ccccc2c2cc(/C=C/c3nc4ccccc4s3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5401110
Phase Preclinical
Structure Type MOL
InChI Key LBTDUNXICBABIW-FYWRMAATSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.6
MW (Da)
6.53
ALogP
4
HBA
0
HBD
21.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N3S
MW 411.57
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.67 4.67 21300.0 1
HCT-116
CHEMBL394
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 21300.0 nM 4.67 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... 37036951
HCT-116 IC50 = 42900.0 nM 4.37 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 37036951

Literature References

PubMed DOI Target Context # Activities
37036951 10.1021/acs.jmedchem.2c01808 HepG2 1
37036951 10.1021/acs.jmedchem.2c01808 HCT-116 1
37036951 10.1021/acs.jmedchem.2c01808 NCM460 1

Data from ChEMBL 36 via Core Engine