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Compound Detail

CHEMBL2237654

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O=CCN1N=C(c2ccc3ccccc3c2)CC1c1ccc2ccccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237654
Phase Preclinical
Structure Type MOL
InChI Key LMOGIGLGOOAIRI-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
5.34
ALogP
3
HBA
0
HBD
32.7
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N2O
MW 364.45
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.32

Activity Summary

IC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 6.77 6.77 170.0 1
IMR-32
CHEMBL614585
 IC50 6.72 6.72 190.0 1
PC-3
CHEMBL390
 IC50 6.7 6.7 200.0 1
OVCAR
CHEMBL614212
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 170.0 nM 6.77 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 190.0 nM 6.72 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
PC-3 IC50 = 200.0 nM 6.7 Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay -
OVCAR IC50 = 230.0 nM 6.64 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