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Compound Detail

CHEMBL3946880

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COc1cc2c(cc1C(=O)Nc1ccccc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3946880
Phase Preclinical
Structure Type MOL
InChI Key QSFYFNOGYFWIOC-WRALFONMSA-N
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
4.95
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.78
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 C25H31NO3
MW 393.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.95

Activity Summary

IC50 9 meas. best 6.08
EC50 2 meas. best 6.01

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.08 5.4078 840.0 9
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 6.01 5.215 987.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 840.0 nM 6.08 Antiproliferative activity against human T47D cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET EC50 = 987.0 nM 6.01 Inhibition of colony formation in human T47D cells after 7 days by crystal viole... 27187855
NON-PROTEIN TARGET IC50 = 1540.0 nM 5.81 Antiproliferative activity against human HCT116 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 2450.0 nM 5.61 Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 2510.0 nM 5.6 Antiproliferative activity against human PC3 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 4490.0 nM 5.35 Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... 27187855
NON-PROTEIN TARGET IC50 = 4800.0 nM 5.32 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 9460.0 nM 5.02 Antiproliferative activity against HAF cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 10650.0 nM 4.97 Antiproliferative activity against human DU145 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 12410.0 nM 4.91 Antiproliferative activity against human HL60 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET EC50 = 37700.0 nM 4.42 Antimigratory activity in human T47D cells assessed as inhibition of cell migrat... 27187855

Literature References

PubMed DOI Target Context # Activities
27187855 10.1016/j.ejmech.2016.04.071 NON-PROTEIN TARGET 13
27187855 10.1016/j.ejmech.2016.04.071 T47D 7
27187855 10.1016/j.ejmech.2016.04.071 Unchecked 2
27187855 10.1016/j.ejmech.2016.04.071 MCF7 1
27187855 10.1016/j.ejmech.2016.04.071 PC-3 1
27187855 10.1016/j.ejmech.2016.04.071 DU-145 1
27187855 10.1016/j.ejmech.2016.04.071 HCT-116 1
27187855 10.1016/j.ejmech.2016.04.071 HL-60 1

Data from ChEMBL 36 via Core Engine