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Compound Detail

CHEMBL316596

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COc1ccc(/C=C2\CN(C)CC3=C2OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL316596
Phase Preclinical
Structure Type MOL
InChI Key FHJARLMXPKCCEJ-LDADJPATSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.79
ALogP
6
HBA
1
HBD
80.7
PSA (Ų)
0.82
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 C25H25N3O3
MW 415.49
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.54

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MT4
CHEMBL388
 IC50 4.52 4.52 30400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MT4 IC50 = 30400.0 nM 4.52 In vitro inhibitory activity against uninfected T4 cells 10956199

Literature References

PubMed DOI Target Context # Activities
10956199 10.1021/jm000038m Tumor cell line 10
10956199 10.1021/jm000038m Unchecked 2
17933535 10.1016/j.bmcl.2007.09.095 Mycobacterium tuberculosis 2
10956199 10.1021/jm000038m MT4 1
10956199 10.1021/jm000038m Human immunodeficiency virus 1 1
10956199 10.1021/jm000038m Panel leukemia (Carcinoma cell lines) 1
10956199 10.1021/jm000038m NON-PROTEIN TARGET 1
10956199 10.1021/jm000038m Panel CNS (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Panel melanoma (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Ovarian cancer cell line 1
10956199 10.1021/jm000038m Panel renal (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Panel prostate (Carcinoma cell lines) 1
10956199 10.1021/jm000038m Breast cancer cell line 1
17933535 10.1016/j.bmcl.2007.09.095 Mycolicibacterium smegmatis 1

Data from ChEMBL 36 via Core Engine