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Compound Detail

CHEMBL2347262

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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)CCn6ccnc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2347262
Phase Preclinical
Structure Type MOL
InChI Key IISRXFUXCNNRJD-IGXJBCQUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

578.8
MW (Da)
8.07
ALogP
5
HBA
1
HBD
81.4
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H54N2O4
MW 578.84
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.25

Activity Summary

IC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.66 6.66 220.0 1
PC-3
CHEMBL390
 IC50 4.3 4.3 50500.0 1
BGC-823
CHEMBL614526
 IC50 4.12 4.12 76300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 220.0 nM 6.66 Cytotoxicity against human A549 cells by MTT assay 23434227
PC-3 IC50 = 50500.0 nM 4.3 Cytotoxicity against human PC3 cells by MTT assay 23434227
BGC-823 IC50 = 76300.0 nM 4.12 Cytotoxicity against human BGC823 cells by MTT assay 23434227

Literature References

PubMed DOI Target Context # Activities
28802120 10.1016/j.ejmech.2017.08.012 Cholesteryl ester transfer protein 2
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