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Compound Detail

CHEMBL317804

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COc1ccc(/C=C2\CN(C)Cc3c2nc(O)c(C#N)c3-c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL317804
Phase Preclinical
Structure Type MOL
InChI Key SJNWCMXOUUWCKT-LDADJPATSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.33
ALogP
6
HBA
1
HBD
78.6
PSA (Ų)
0.69
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 C25H23N3O3
MW 413.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.50

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
10956199 10.1021/jm000038m Unchecked 3
10956199 10.1021/jm000038m Panel leukemia (Carcinoma cell lines) 2
10956199 10.1021/jm000038m NSCLC 2
10956199 10.1021/jm000038m NON-PROTEIN TARGET 2
10956199 10.1021/jm000038m Panel CNS (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Panel melanoma (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Ovarian cancer cell line 2
10956199 10.1021/jm000038m Panel renal (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Panel prostate (Carcinoma cell lines) 2
10956199 10.1021/jm000038m Breast cancer cell line 2
10956199 10.1021/jm000038m MT4 1
10956199 10.1021/jm000038m Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine