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Compound Detail

CHEMBL2237895

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CC(=O)N1CC(c2ccc3c(c2)OCO3)C(c2ccc3ccccc3c2)=N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237895
Phase Preclinical
Structure Type MOL
InChI Key OMQGSYNTWXMEDJ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.92
ALogP
4
HBA
0
HBD
51.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N2O3
MW 358.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.13

Activity Summary

IC50 4 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 6.0 6.0 1010.0 1
IMR-32
CHEMBL614585
 IC50 5.81 5.81 1560.0 1
PC-3
CHEMBL390
 IC50 5.71 5.71 1970.0 1
OVCAR
CHEMBL614212
 IC50 5.46 5.46 3450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 1010.0 nM 6.0 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 1560.0 nM 5.81 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
PC-3 IC50 = 1970.0 nM 5.71 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -
OVCAR IC50 = 3450.0 nM 5.46 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-011-9824-9 HEp-2 1
- 10.1007/s00044-011-9824-9 IMR-32 1
- 10.1007/s00044-011-9824-9 OVCAR 1
- 10.1007/s00044-011-9824-9 PC-3 1

Data from ChEMBL 36 via Core Engine