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

CHEMBL174108

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)Nc1cc2c3c(c4ccccc4cc3c1)C(=O)N(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL174108
Phase Preclinical
Structure Type MOL
InChI Key VTTLRYVOLZHRNB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
3.11
ALogP
4
HBA
1
HBD
69.7
PSA (Ų)
0.56
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 C22H21N3O3
MW 375.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.85

Activity Summary

IC50 4 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 7.72 7.43 19.0 2
OVCAR-3
CHEMBL614213
 IC50 7.21 7.21 61.0 1
UACC-375
CHEMBL614127
 IC50 7.14 7.14 73.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 19.0 nM 7.72 Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay 7699715
OVCAR-3 IC50 = 61.0 nM 7.21 Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT... 7699715
UACC-375 IC50 = 73.0 nM 7.14 Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay 7699715
L1210 IC50 = 73.0 nM 7.14 Antitumor activity against murine L1210 resistant cell line by using MTT assay 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