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Compound Detail

CHEMBL3904272

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C#Cc1cccc(NC2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3904272
Phase Preclinical
Structure Type MOL
InChI Key GDWZPGDVJPMMQX-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.43
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.67
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 C22H17NO3
MW 343.38
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.16

Activity Summary

IC50 9 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.58 5.78 260.0 8
Mus musculus
CHEMBL375
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 260.0 nM 6.58 Cytotoxicity against NQO1-deficient human HL60 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 1480.0 nM 5.83 Cytotoxicity against human HCT116 cells expressing NQO1 assessed as reduction in... 27341379
NON-PROTEIN TARGET IC50 = 1860.0 nM 5.73 Cytotoxicity against human PC3 cells overexpressing NQO1 assessed as reduction i... 27341379
NON-PROTEIN TARGET IC50 = 2040.0 nM 5.69 Cytotoxicity against human MDA-MB-435 cells overexpressing NQO1 assessed as redu... 27341379
NON-PROTEIN TARGET IC50 = 2160.0 nM 5.67 Cytotoxicity against NQO1-deficient chinese hamster V79 cells assessed as reduct... 27341379
NON-PROTEIN TARGET IC50 = 2530.0 nM 5.6 Cytotoxicity against human OVCAR8 cells overexpressing NQO1 assessed as reductio... 27341379
Mus musculus IC50 = 2500.0 nM 5.6 Cytotoxicity against NQO1-deficient mouse L929 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 2590.0 nM 5.59 Cytotoxicity against human SF295 cells overexpressing NQO1 assessed as reduction... 27341379
NON-PROTEIN TARGET IC50 = 2800.0 nM 5.55 Cytotoxicity against NQO1-deficient human PBMC assessed as reduction in cell via... 27341379

Literature References

PubMed DOI Target Context # Activities
27341379 10.1016/j.ejmech.2016.06.019 NON-PROTEIN TARGET 8
27341379 10.1016/j.ejmech.2016.06.019 HCT-116 3
27341379 10.1016/j.ejmech.2016.06.019 HL-60 2
27341379 10.1016/j.ejmech.2016.06.019 L929 2
27341379 10.1016/j.ejmech.2016.06.019 Mus musculus 1
27341379 10.1016/j.ejmech.2016.06.019 PC-3 1
27341379 10.1016/j.ejmech.2016.06.019 V79 1

Data from ChEMBL 36 via Core Engine