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Compound Detail

CHEMBL173888

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CN(C)CCN1C(=O)c2cc(N)cc3cc4ccccc4c(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173888
Phase Preclinical
Structure Type MOL
InChI Key ZWWUNEIXRMOYKG-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
2.73
ALogP
4
HBA
1
HBD
66.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.46

Activity Summary

IC50 4 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.21 8.015 6.2 2
OVCAR-3
CHEMBL614213
 IC50 7.7 7.7 20.0 1
UACC-375
CHEMBL614127
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 6.2 nM 8.21 Anti-tumor activity against murine L1210 sensitive cell line by using MTT assay 7699715
L1210 IC50 = 15.0 nM 7.82 Antitumor activity against murine L1210 resistant cell line by using MTT assay 7699715
OVCAR-3 IC50 = 20.0 nM 7.7 Anti-tumor activity against human OVCAR-3 ovarian cancer cell lines by using MTT... 7699715
UACC-375 IC50 = 25.0 nM 7.6 Anti-tumor activity against human UACC375 melanoma cell lines 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