Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2237903

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=CCN1N=C(c2ccc3ccccc3c2)CC1c1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2237903
Phase Preclinical
Structure Type MOL
InChI Key MFWWMGIYQKDADU-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

393.3
MW (Da)
4.95
ALogP
3
HBA
0
HBD
32.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17BrN2O
MW 393.28
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.62

Activity Summary

IC50 4 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HEp-2
CHEMBL614735
 IC50 5.06 5.06 8780.0 1
IMR-32
CHEMBL614585
 IC50 5.01 5.01 9870.0 1
OVCAR
CHEMBL614212
 IC50 4.97 4.97 10780.0 1
PC-3
CHEMBL390
 IC50 4.96 4.96 10880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HEp-2 IC50 = 8780.0 nM 5.06 Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay -
IMR-32 IC50 = 9870.0 nM 5.01 Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay -
OVCAR IC50 = 10780.0 nM 4.97 Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay -
PC-3 IC50 = 10880.0 nM 4.96 Cytotoxicity against Homo sapiens (human) PC3 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