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Compound Detail

CHEMBL452911

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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](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL452911
Phase Preclinical
Structure Type MOL
InChI Key QUBNLZCADIYAFW-RITZIESXSA-N
8
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

604.8
MW (Da)
4.67
ALogP
7
HBA
5
HBD
136.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C35H56O8
MW 604.83
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 3.13

Activity Summary

IC50 12 meas. best 5.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.65 5.65 2250.0 1
HL-60
CHEMBL383
 IC50 4.84 4.84 14520.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.73 4.73 18450.0 1
HepG2
CHEMBL395
 IC50 4.72 4.72 19120.0 1
HeLa
CHEMBL399
 IC50 4.56 4.56 27670.0 1
A549
CHEMBL392
 IC50 4.53 4.39 29710.0 3
ADMET
CHEMBL612558
 IC50 4.52 4.405 30000.0 2
DLD-1
CHEMBL614285
 IC50 4.27 4.255 54000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 2250.0 nM 5.65 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 31301930
HL-60 IC50 = 14520.0 nM 4.84 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 23992864
NON-PROTEIN TARGET IC50 = 18450.0 nM 4.73 Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b... 23992864
HepG2 IC50 = 19120.0 nM 4.72 Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... 23992864
HeLa IC50 = 27670.0 nM 4.56 Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... 23992864
A549 IC50 = 29710.0 nM 4.53 Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... 23992864
ADMET IC50 = 30000.0 nM 4.52 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 40000.0 nM 4.4 Cell membrane permeabilization in human A549 cells assessed as drug level causin... 19200744
ADMET IC50 = 51000.0 nM 4.29 Cell membrane permeabilization in human WS1 cells assessed as drug level causing... 19200744
DLD-1 IC50 = 54000.0 nM 4.27 Cell membrane permeabilization in human DLD1 cells assessed as drug level causin... 19200744
A549 IC50 = 58000.0 nM 4.24 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
DLD-1 IC50 = 57000.0 nM 4.24 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744

Literature References

PubMed DOI Target Context # Activities
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
37453188 10.1016/j.bmc.2023.117408 MT2 3
19200744 10.1016/j.bmc.2009.01.022 A549 2
19200744 10.1016/j.bmc.2009.01.022 DLD-1 2
33479679 10.1039/d0md00123f Leishmania mexicana 2
37453188 10.1016/j.bmc.2023.117408 Jurkat 2
16038539 10.1021/np050001a KB 1
16038539 10.1021/np050001a NCI-H187 1
23992864 10.1016/j.bmcl.2013.08.006 NON-PROTEIN TARGET 1
23992864 10.1016/j.bmcl.2013.08.006 HeLa 1
23992864 10.1016/j.bmcl.2013.08.006 A549 1
23992864 10.1016/j.bmcl.2013.08.006 HL-60 1
23992864 10.1016/j.bmcl.2013.08.006 HepG2 1
31301930 10.1016/j.bmcl.2019.07.010 RAW264.7 1

Data from ChEMBL 36 via Core Engine