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Compound Detail

CHEMBL3896201

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COc1cc2c(cc1C(=O)Nc1ccc(C)cc1)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3896201
Phase Preclinical
Structure Type MOL
InChI Key KRZLLNCKBNROLJ-JCYRPKCISA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

407.6
MW (Da)
5.26
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.73
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33NO3
MW 407.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.82

Activity Summary

IC50 9 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.66 6.0189 220.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 220.0 nM 6.66 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 230.0 nM 6.64 Antiproliferative activity against human T47D cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 280.0 nM 6.55 Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 940.0 nM 6.03 Antiproliferative activity against human HCT116 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 1220.0 nM 5.91 Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... 27187855
NON-PROTEIN TARGET IC50 = 1480.0 nM 5.83 Antiproliferative activity against human PC3 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 2090.0 nM 5.68 Antiproliferative activity against human DU145 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 3520.0 nM 5.45 Antiproliferative activity against human HL60 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 3850.0 nM 5.42 Antiproliferative activity against HAF cells after 96 hrs by SRB assay 27187855

Literature References

PubMed DOI Target Context # Activities
27187855 10.1016/j.ejmech.2016.04.071 NON-PROTEIN TARGET 9
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 T47D 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