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Compound Detail

CHEMBL4101169

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O=c1cc(-c2ccccc2)oc2c(OCCNCCO)c(O)cc(O)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4101169
Phase Preclinical
Structure Type MOL
InChI Key OACUJPALDJQNNU-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.83
ALogP
7
HBA
4
HBD
112.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19NO6
MW 357.36
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.95

Activity Summary

IC50 3 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.24 4.24 56960.0 2
Unchecked
CHEMBL612545
 IC50 4.22 4.22 59820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 56960.0 nM 4.24 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
HepG2 IC50 = 57543.99 nM 4.24 Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... 28117202
Unchecked IC50 = 59820.0 nM 4.22 Cytotoxicity against human BCG823 cells assessed as reduction in cell viability ... 28117202

Literature References

PubMed DOI Target Context # Activities
28117202 10.1016/j.bmcl.2016.12.076 HepG2 2
28117202 10.1016/j.bmcl.2016.12.076 A549 1
28117202 10.1016/j.bmcl.2016.12.076 Unchecked 1

Data from ChEMBL 36 via Core Engine