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Compound Detail

CHEMBL4214031

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C=CCN(CC(=O)NCCCC)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214031
Phase Preclinical
Structure Type MOL
InChI Key LCVYDJZHXRTXOP-IRILJHRSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

609.0
MW (Da)
8.08
ALogP
3
HBA
2
HBD
69.6
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C39H64N2O3
MW 608.95
Aromatic Rings 0
Heavy Atoms 44
NP-Likeness 1.75

Activity Summary

EC50 2 meas. best 4.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A2780
CHEMBL614004
 EC50 4.71 4.71 19300.0 1
MCF7
CHEMBL387
 EC50 4.67 4.67 21300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A2780 EC50 = 19300.0 nM 4.71 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 29529499
MCF7 EC50 = 21300.0 nM 4.67 Cytotoxicity against human MCF7 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