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Compound Detail

CHEMBL3357751

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C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)C#Cc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3357751
Phase Preclinical
Structure Type MOL
InChI Key DRCPGRVXXOLPLS-XMLICAENSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
5.69
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33FO2
MW 420.57
Aromatic Rings 1
Heavy Atoms 31
NP-Likeness 1.36

Activity Summary

IC50 7 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A-431
CHEMBL614069
 IC50 5.66 5.4 2180.0 2
LNCaP
CHEMBL612518
 IC50 4.97 4.94 10780.0 2
A549
CHEMBL392
 IC50 4.39 4.39 40570.0 1
HeLa
CHEMBL399
 IC50 4.36 4.36 43700.0 1
HT-29
CHEMBL384
 IC50 4.35 4.35 44700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A-431 IC50 = 2180.0 nM 5.66 Cytotoxic activity against human A431 cells after 48 hrs by MTT assay 25456391
A-431 IC50 = 7160.0 nM 5.14 Cytotoxic activity against human A431 cells after 24 hrs by MTT assay 25456391
LNCaP IC50 = 10780.0 nM 4.97 Cytotoxic activity against human LNCAP cells after 48 hrs by MTT assay 25456391
LNCaP IC50 = 12400.0 nM 4.91 Cytotoxic activity against human LNCAP cells after 24 hrs by MTT assay 25456391
A549 IC50 = 40570.0 nM 4.39 Cytotoxic activity against human A549 cells after 48 hrs by MTT assay 25456391
HeLa IC50 = 43700.0 nM 4.36 Cytotoxic activity against human HeLa cells after 48 hrs by MTT assay 25456391
HT-29 IC50 = 44700.0 nM 4.35 Cytotoxic activity against human HT-29 cells after 48 hrs by MTT assay 25456391

Literature References

PubMed DOI Target Context # Activities
25456391 10.1016/j.bmc.2014.10.012 LNCaP 3
25456391 10.1016/j.bmc.2014.10.012 MCF7 3
25456391 10.1016/j.bmc.2014.10.012 HeLa 3
25456391 10.1016/j.bmc.2014.10.012 A-431 3
25456391 10.1016/j.bmc.2014.10.012 A549 2
25456391 10.1016/j.bmc.2014.10.012 HepG2 2
25456391 10.1016/j.bmc.2014.10.012 HT-29 2
25456391 10.1016/j.bmc.2014.10.012 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine