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Compound Detail

CHEMBL4217785

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CCCCNC(=O)CN(Cc1ccoc1)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4217785
Phase Preclinical
Structure Type MOL
InChI Key SYZGVLZAGWOFJH-ZVAGFZNZSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

691.0
MW (Da)
9.26
ALogP
5
HBA
1
HBD
88.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H66N2O5
MW 691.01
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.78

Activity Summary

EC50 5 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.25 5.25 5600.0 1
518A2
CHEMBL4483222
 EC50 4.95 4.95 11300.0 1
MCF7
CHEMBL387
 EC50 4.86 4.86 13900.0 1
A549
CHEMBL392
 EC50 4.79 4.79 16200.0 1
FaDu
CHEMBL612250
 EC50 4.75 4.75 17900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 5600.0 nM 5.25 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 29529499
518A2 EC50 = 11300.0 nM 4.95 Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay 29529499
MCF7 EC50 = 13900.0 nM 4.86 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 29529499
A549 EC50 = 16200.0 nM 4.79 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine-B assay 29529499
FaDu EC50 = 17900.0 nM 4.75 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

Data from ChEMBL 36 via Core Engine