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

CHEMBL177707

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
CC(=O)Nc1cccc2c3c4c(cccc4cc12)C(=O)N(CC[N+](C)(C)C)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177707
Phase Preclinical
Structure Type MOL
InChI Key JGKLNDSEWQYWOF-UHFFFAOYSA-O
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.25
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.42
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 C23H24N3O3+
MW 390.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.41

Activity Summary

IC50 4 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.31 6.3 485.0 2
UACC-375
CHEMBL614127
 IC50 5.92 5.92 1214.0 1
OVCAR-3
CHEMBL614213
 IC50 5.7 5.7 2002.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 485.0 nM 6.31 Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay 7699715
L1210 IC50 = 510.0 nM 6.29 Antitumor activity against murine L1210 resistant cell line by using MTT assay 7699715
UACC-375 IC50 = 1214.0 nM 5.92 Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay 7699715
OVCAR-3 IC50 = 2002.0 nM 5.7 Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT... 7699715

Literature References

PubMed DOI Target Context # Activities
7699715 10.1021/jm00006a018 L1210 2
7699715 10.1021/jm00006a018 ADMET 2
7699715 10.1021/jm00006a018 UACC-375 1
7699715 10.1021/jm00006a018 OVCAR-3 1

Data from ChEMBL 36 via Core Engine