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Compound Detail

CHEMBL4103168

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Cc1cc2c(o1)-c1nc(OCCOCCN(C)C)c3ccccc3c1C(=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4103168
Phase Preclinical
Structure Type MOL
InChI Key HTUPDUWRJDPBCO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
3.14
ALogP
7
HBA
0
HBD
81.9
PSA (Ų)
0.45
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 C22H22N2O5
MW 394.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.78 5.78 1650.0 1
KB
CHEMBL398
 IC50 5.42 5.42 3780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1650.0 nM 5.78 Antiproliferative activity against human KB/VCR cells after 72 hrs by sulforhoda... 29294282
KB IC50 = 3780.0 nM 5.42 Antiproliferative activity against human KB cells after 72 hrs by sulforhodamine... 29294282

Literature References

PubMed DOI Target Context # Activities
29294282 10.1021/acs.jmedchem.7b01259 KB 1
29294282 10.1021/acs.jmedchem.7b01259 Unchecked 1

Data from ChEMBL 36 via Core Engine