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Compound Detail

CHEMBL502407

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C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502407
Phase Preclinical
Structure Type MOL
InChI Key IBAJNOZMACNWJD-HVUPOBLPSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

735.0
MW (Da)
4.55
ALogP
10
HBA
6
HBD
175.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C41H66O11
MW 734.97
Aromatic Rings 0
Heavy Atoms 52
NP-Likeness 3.01

Activity Summary

IC50 11 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.89 5.89 1300.0 1
ADMET
CHEMBL612558
 IC50 5.55 5.2 2800.0 2
A549
CHEMBL392
 IC50 5.52 5.0467 3000.0 3
DLD-1
CHEMBL614285
 IC50 5.4 4.96 4000.0 2
A-375
CHEMBL613859
 IC50 5.08 5.08 8400.0 1
HL-60
CHEMBL383
 IC50 5.04 5.04 9200.0 1
L02
CHEMBL4296457
 IC50 4.64 4.64 23070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 1300.0 nM 5.89 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 31301930
ADMET IC50 = 2800.0 nM 5.55 Cell membrane permeabilization in human WS1 cells assessed as drug level causing... 19200744
A549 IC50 = 3000.0 nM 5.52 Cell membrane permeabilization in human A549 cells assessed as drug level causin... 19200744
DLD-1 IC50 = 4000.0 nM 5.4 Cell membrane permeabilization in human DLD1 cells assessed as drug level causin... 19200744
A-375 IC50 = 8400.0 nM 5.08 Cytotoxicity against human A375 cells after 72 hrs by sulforhodamine B assay 23639650
HL-60 IC50 = 9200.0 nM 5.04 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23639650
ADMET IC50 = 14000.0 nM 4.85 Cytotoxicity against human WS1 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 15000.0 nM 4.82 Cytotoxicity against human A549 cells after 48 hrs by resazurin reduction test 19200744
A549 IC50 = 15800.0 nM 4.8 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 23639650
L02 IC50 = 23070.0 nM 4.64 Cytotoxicity against human L02 cells by MTT assay 33964439
DLD-1 IC50 = 30000.0 nM 4.52 Cytotoxicity against human DLD1 cells after 48 hrs by resazurin reduction test 19200744

Literature References

PubMed DOI Target Context # Activities
33964439 10.1016/j.bmcl.2021.128080 L02 17
19200744 10.1016/j.bmc.2009.01.022 ADMET 3
31301930 10.1016/j.bmcl.2019.07.010 RAW264.7 3
19200744 10.1016/j.bmc.2009.01.022 A549 2
19200744 10.1016/j.bmc.2009.01.022 DLD-1 2
33964439 10.1016/j.bmcl.2021.128080 No relevant target 2
10757708 10.1021/np990231n J774 1
10757708 10.1021/np990231n HEK293 1
10757708 10.1021/np990231n WEHI-164 1
10514313 10.1021/np9901837 HL-60 1
23639650 10.1016/j.ejmech.2013.04.016 A-375 1
23639650 10.1016/j.ejmech.2013.04.016 A549 1
23639650 10.1016/j.ejmech.2013.04.016 HL-60 1
33964439 10.1016/j.bmcl.2021.128080 Erythrocyte 1

Data from ChEMBL 36 via Core Engine