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Compound Detail

CHEMBL4641475

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Cc1oc2c(c1C(=O)NCCCN1CCCC1)C(=O)c1ccccc1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641475
Phase Preclinical
Structure Type MOL
InChI Key WUVIJFIWUXJLFM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.58
ALogP
5
HBA
1
HBD
79.6
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N2O4
MW 366.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 7.62 7.62 24.0 1
Hs68
CHEMBL614578
 IC50 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 24.0 nM 7.62 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 32125853
Hs68 IC50 = 77.0 nM 7.11 Cytotoxicity against human HS68 cells assessed as reduction in cell viability in... 32125853

Literature References

PubMed DOI Target Context # Activities
32125853 10.1021/acs.jmedchem.9b01783 NCI-H1975 1
32125853 10.1021/acs.jmedchem.9b01783 Hs68 1

Data from ChEMBL 36 via Core Engine