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Compound Detail

CHEMBL175042

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CC(=O)Nc1c2ccccc2c2c3c(cccc13)C(=O)C(CCN(C)C)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL175042
Phase Preclinical
Structure Type MOL
InChI Key ZXXHVPGSHYJQCC-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
3.90
ALogP
4
HBA
1
HBD
66.5
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 C23H22N2O3
MW 374.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.01

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 6.31 487.0 2
UACC-375
CHEMBL614127
 IC50 6.14 6.14 730.0 1
OVCAR-3
CHEMBL614213
 IC50 6.14 6.14 730.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 487.0 nM 6.31 Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay 7699715
L1210 IC50 = 487.0 nM 6.31 Antitumor activity against murine L1210 resistant cell line by using MTT assay 7699715
UACC-375 IC50 = 730.0 nM 6.14 Anti-tumor activity against human UACC375 melanoma cell lines by using MTT assay 7699715
OVCAR-3 IC50 = 730.0 nM 6.14 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