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Compound Detail

CHEMBL1631460

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COc1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1631460
Phase Preclinical
Structure Type MOL
InChI Key VHJMLDQPIJTWAU-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.07
ALogP
4
HBA
1
HBD
55.4
PSA (Ų)
0.94
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 C17H13NO3
MW 279.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.10

Activity Summary

IC50 8 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.35 5.35 4500.0 1
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.32 5.32 4800.0 1
HEK-293T
CHEMBL3706568
 IC50 5.26 5.26 5500.0 1
DU-145
CHEMBL613508
 IC50 5.22 5.22 6020.0 1
HT-29
CHEMBL384
 IC50 4.9 4.9 12640.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.45 4.45 35400.0 1
ADMET
CHEMBL612558
 IC50 4.18 4.18 65400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4500.0 nM 5.35 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 34303812
Unchecked IC50 = 4600.0 nM 5.34 Cytotoxicity against human H357 cells assessed as reduction in cell viability in... 34303812
MDA-MB-231 IC50 = 4800.0 nM 5.32 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34303812
HEK-293T IC50 = 5500.0 nM 5.26 Cytotoxicity against human HEK293T cells assessed as reduction in cell viability... 34303812
DU-145 IC50 = 6020.0 nM 5.22 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 23791367
HT-29 IC50 = 12640.0 nM 4.9 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 23791367
NON-PROTEIN TARGET IC50 = 35400.0 nM 4.45 Antiproliferative activity against human PC3 cells after 72 hrs 25127463
ADMET IC50 = 65400.0 nM 4.18 Antiproliferative activity against human dermal fibroblast cells after 72 hrs 25127463

Literature References

PubMed DOI Target Context # Activities
20980080 10.1016/j.ejmech.2010.10.006 T-24 10
20980080 10.1016/j.ejmech.2010.10.006 BALB/3T3 3
20980080 10.1016/j.ejmech.2010.10.006 MCF7 2
34303812 10.1016/j.bmcl.2021.128274 Unchecked 1
20980080 10.1016/j.ejmech.2010.10.006 DU-145 1
34303812 10.1016/j.bmcl.2021.128274 MCF7 1
34303812 10.1016/j.bmcl.2021.128274 MDA-MB-231 1
34303812 10.1016/j.bmcl.2021.128274 HEK-293T 1
25127463 10.1016/j.bmc.2014.07.030 ADMET 1
25127463 10.1016/j.bmc.2014.07.030 MDA-MB-231 1
25127463 10.1016/j.bmc.2014.07.030 MCF7 1
25127463 10.1016/j.bmc.2014.07.030 NON-PROTEIN TARGET 1
25127463 10.1016/j.bmc.2014.07.030 Vero 1
25127463 10.1016/j.bmc.2014.07.030 Trypanosoma cruzi 1
23791367 10.1016/j.bmc.2013.05.017 DU-145 1
23791367 10.1016/j.bmc.2013.05.017 MDA-MB-231 1
23791367 10.1016/j.bmc.2013.05.017 HT-29 1
20980080 10.1016/j.ejmech.2010.10.006 No relevant target 1

Data from ChEMBL 36 via Core Engine