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Compound Detail

CHEMBL4173168

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CC(=O)[C@@H]1CC[C@]2(C(=O)NCCN(C)C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4173168
Phase Preclinical
Structure Type MOL
InChI Key BBDDKPAQOQMWBB-ODLWIBRJSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

528.8
MW (Da)
5.70
ALogP
4
HBA
2
HBD
69.6
PSA (Ų)
0.48
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H56N2O3
MW 528.82
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 2.05

Activity Summary

EC50 6 meas. best 5.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 EC50 5.5 5.5 3200.0 1
NIH3T3
CHEMBL614822
 EC50 5.46 5.46 3500.0 1
518A2
CHEMBL4483222
 EC50 5.44 5.44 3600.0 1
HT-29
CHEMBL384
 EC50 5.41 5.41 3900.0 1
A2780
CHEMBL614004
 EC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 EC50 5.29 5.29 5100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 EC50 = 3200.0 nM 5.5 Cytotoxicity against human MCF7 cells after 96 hrs by SRB assay 29197730
NIH3T3 EC50 = 3500.0 nM 5.46 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by SRB assay 29197730
518A2 EC50 = 3600.0 nM 5.44 Cytotoxicity against human 518A2 cells after 96 hrs by SRB assay 29197730
HT-29 EC50 = 3900.0 nM 5.41 Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay 29197730
A2780 EC50 = 4000.0 nM 5.4 Cytotoxicity against human A2780 cells after 96 hrs by SRB assay 29197730
A549 EC50 = 5100.0 nM 5.29 Cytotoxicity against human A549 cells after 96 hrs by SRB assay 29197730

Literature References

PubMed DOI Target Context # Activities
29197730 10.1016/j.ejmech.2017.11.046 A2780 1
29197730 10.1016/j.ejmech.2017.11.046 518A2 1
29197730 10.1016/j.ejmech.2017.11.046 HT-29 1
29197730 10.1016/j.ejmech.2017.11.046 MCF7 1
29197730 10.1016/j.ejmech.2017.11.046 A549 1
29197730 10.1016/j.ejmech.2017.11.046 NIH3T3 1

Data from ChEMBL 36 via Core Engine