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Compound Detail

CHEMBL4202910

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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)Cc5ccoc5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202910
Phase Preclinical
Structure Type MOL
InChI Key UTPBQPSYYDQVFL-WSFOOKTCSA-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)
0.24
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 C43H66N2O5
MW 691.01
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.76

Activity Summary

EC50 5 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 5.15 5.15 7100.0 1
MCF7
CHEMBL387
 EC50 4.7 4.7 19800.0 1
A549
CHEMBL392
 EC50 4.62 4.62 24200.0 1
518A2
CHEMBL4483222
 EC50 4.61 4.61 24700.0 1
FaDu
CHEMBL612250
 EC50 4.54 4.54 29100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 7100.0 nM 5.15 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 29529499
MCF7 EC50 = 19800.0 nM 4.7 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 29529499
A549 EC50 = 24200.0 nM 4.62 Cytotoxicity against human A549 cells after 96 hrs by sulforhodamine-B assay 29529499
518A2 EC50 = 24700.0 nM 4.61 Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay 29529499
FaDu EC50 = 29100.0 nM 4.54 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