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Compound Detail

CHEMBL2347259

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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347259
Phase Preclinical
Structure Type MOL
InChI Key KFJRGDHMHXSEAV-XPWYKWPQSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

564.8
MW (Da)
7.68
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.30
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H52N2O4
MW 564.81
Aromatic Rings 1
Heavy Atoms 41
NP-Likeness 2.32

Activity Summary

IC50 4 meas. best 4.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 4.79 4.79 16300.0 1
A549
CHEMBL392
 IC50 4.77 4.77 16900.0 1
PC-3
CHEMBL390
 IC50 4.24 4.24 57500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 16300.0 nM 4.79 Cytotoxicity against human BGC823 cells by MTT assay 23434227
A549 IC50 = 16900.0 nM 4.77 Cytotoxicity against human A549 cells by MTT assay 23434227
PC-3 IC50 = 57500.0 nM 4.24 Cytotoxicity against human PC3 cells by MTT assay 23434227

Literature References

PubMed DOI Target Context # Activities
23434227 10.1016/j.bmcl.2013.01.129 BGC-823 1
23434227 10.1016/j.bmcl.2013.01.129 MCF7 1
23434227 10.1016/j.bmcl.2013.01.129 A549 1
23434227 10.1016/j.bmcl.2013.01.129 PC-3 1

Data from ChEMBL 36 via Core Engine