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Compound Detail

CHEMBL4206324

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CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)N(CC(=O)NC(C)(C)C)Cc5ccccc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4206324
Phase Preclinical
Structure Type MOL
InChI Key JOIMWWCOUONQHL-JNNZJYSRSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

701.0
MW (Da)
9.66
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H68N2O4
MW 701.05
Aromatic Rings 1
Heavy Atoms 51
NP-Likeness 1.56

Activity Summary

EC50 4 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.57 5.57 2700.0 1
MCF7
CHEMBL387
 EC50 4.85 4.85 14100.0 1
518A2
CHEMBL4483222
 EC50 4.82 4.82 15000.0 1
FaDu
CHEMBL612250
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 2700.0 nM 5.57 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 29529499
MCF7 EC50 = 14100.0 nM 4.85 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 29529499
518A2 EC50 = 15000.0 nM 4.82 Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay 29529499
FaDu EC50 = 16000.0 nM 4.8 Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay 29529499

Literature References

PubMed DOI Target Context # Activities
29529499 10.1016/j.ejmech.2018.02.060 A2780 1
29529499 10.1016/j.ejmech.2018.02.060 518A2 1
29529499 10.1016/j.ejmech.2018.02.060 HT-29 1
29529499 10.1016/j.ejmech.2018.02.060 MCF7 1
29529499 10.1016/j.ejmech.2018.02.060 A549 1
29529499 10.1016/j.ejmech.2018.02.060 FaDu 1
29529499 10.1016/j.ejmech.2018.02.060 NIH3T3 1
29529499 10.1016/j.ejmech.2018.02.060 Unchecked 1

Data from ChEMBL 36 via Core Engine