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Compound Detail

CHEMBL3793652

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COc1ccc(-c2nnc3n(C)c(=O)c4ccccc4n23)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3793652
Phase Preclinical
Structure Type MOL
InChI Key NCBIGGVEVRXKOH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
1.96
ALogP
7
HBA
1
HBD
81.7
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N4O3
MW 322.32
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2094134
 IC50 6.82 6.82 150.0 1
HUVEC
CHEMBL613979
 IC50 5.61 5.61 2480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 150.0 nM 6.82 Inhibition of bovine tubulin polymerization after 1 hr by fluorescence spectrome... 27031215
HUVEC IC50 = 2480.0 nM 5.61 Cytotoxicity against HUVEC assessed as inhibition of cell proliferation after 72... 27031215

Literature References

PubMed DOI Target Context # Activities
27031215 10.1016/j.ejmech.2016.03.056 NON-PROTEIN TARGET 26
27031215 10.1016/j.ejmech.2016.03.056 HUVEC 7
27031215 10.1016/j.ejmech.2016.03.056 NCI-H522 3
27031215 10.1016/j.ejmech.2016.03.056 HT-29 3
27031215 10.1016/j.ejmech.2016.03.056 MDA-MB-435 3
27031215 10.1016/j.ejmech.2016.03.056 A549 2
27031215 10.1016/j.ejmech.2016.03.056 SR 2
27031215 10.1016/j.ejmech.2016.03.056 K562 2
27031215 10.1016/j.ejmech.2016.03.056 U-251 2
27031215 10.1016/j.ejmech.2016.03.056 SK-MEL-5 2
27031215 10.1016/j.ejmech.2016.03.056 A498 2
27031215 10.1016/j.ejmech.2016.03.056 MCF7 2
27031215 10.1016/j.ejmech.2016.03.056 MDA-MB-468 2
27031215 10.1016/j.ejmech.2016.03.056 Tubulin 1

Data from ChEMBL 36 via Core Engine