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Compound Detail

CHEMBL3969545

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

Basic Information

ChEMBL ID CHEMBL3969545
Phase Preclinical
Structure Type MOL
InChI Key NKRGGIKLIDBQMW-NLJOTIRTSA-N
1
Targets
11
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.01
ALogP
4
HBA
2
HBD
61.8
PSA (Ų)
0.71
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O3
MW 436.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.63

Activity Summary

IC50 9 meas. best 8.0
EC50 2 meas. best 8.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.59 6.89 2.6 2
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 6.5644 10.0 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 2.56 nM 8.59 Inhibition of colony formation in human T47D cells after 7 days by crystal viole... 27187855
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Antiproliferative activity against human T47D cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 40.0 nM 7.4 Antiproliferative activity against human HL60 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 280.0 nM 6.55 Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 280.0 nM 6.55 Antiproliferative activity against human DU145 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 320.0 nM 6.5 Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... 27187855
NON-PROTEIN TARGET IC50 = 540.0 nM 6.27 Antiproliferative activity against human PC3 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 570.0 nM 6.24 Antiproliferative activity against human HCT116 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 590.0 nM 6.23 Antiproliferative activity against human HT-29 cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET IC50 = 4540.0 nM 5.34 Antiproliferative activity against HAF cells after 96 hrs by SRB assay 27187855
NON-PROTEIN TARGET EC50 = 6420.0 nM 5.19 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 19
27187855 10.1016/j.ejmech.2016.04.071 T47D 7
27187855 10.1016/j.ejmech.2016.04.071 Mus musculus 6
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