Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL301982

CELASTROL
Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301982
Name CELASTROL
Phase Preclinical
Structure Type MOL
InChI Key KQJSQWZMSAGSHN-JJWQIEBTSA-N
104
Targets
266
Activities
4
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

450.6
MW (Da)
6.70
ALogP
3
HBA
2
HBD
74.6
PSA (Ų)
0.47
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H38O4
MW 450.62
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.33

Activity Summary

IC50 243 meas. best 7.4
EC50 9 meas. best 7.42
Ki 8 meas. best 7.35
Kd 6 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 7.42 7.42 37.6 1
Homo sapiens
CHEMBL372
 IC50 7.4 7.1275 40.0 8
Caspase-1
CHEMBL4801
 IC50 7.4 7.4 40.0 1
ADMET
CHEMBL612558
 IC50 7.4 7.4 40.0 2
UDP-glucuronosyltransferase 2B7
CHEMBL4370
 Ki 7.35 7.35 45.0 1
Unchecked
CHEMBL612545
 IC50 7.16 5.9232 70.0 31
SW13
CHEMBL1075587
 IC50 7.0 7.0 100.0 1
3T3-L1
CHEMBL614510
 EC50 7.0 6.98 99.0 2
MCF7
CHEMBL387
 IC50 6.82 5.847 153.0 10
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.82 5.9567 150.0 6
RAW264.7
CHEMBL612557
 IC50 6.64 6.131 230.0 10
Hypoxia-inducible factor 1-alpha
CHEMBL4261
 IC50 6.6 6.6 250.0 1
AGS
CHEMBL613860
 IC50 6.6 6.6 250.0 1
Nuclear receptor subfamily 4immunitygroup A member 1
CHEMBL1293229
 Kd 6.54 6.53 290.0 4
HCT-116
CHEMBL394
 IC50 6.54 5.826 290.0 5
SW-620
CHEMBL612262
 IC50 6.54 6.355 290.0 2
NCI-H929
CHEMBL4296391
 IC50 6.51 6.51 310.0 1
K562
CHEMBL385
 IC50 6.4 6.4 400.0 1
NADPH oxidase 1
CHEMBL1287628
 IC50 6.39 6.39 410.0 1
Bel-7402
CHEMBL614279
 IC50 6.36 5.97 440.0 3
BEAS-2B
CHEMBL4296403
 IC50 6.34 6.34 454.0 1
MIA PaCa-2
CHEMBL614725
 IC50 6.34 6.34 460.0 2
U-266
CHEMBL2366315
 IC50 6.33 6.33 470.0 1
UDP-glucuronosyltransferase 1-6
CHEMBL1743316
 Ki 6.31 6.31 490.0 1
KBM5
CHEMBL4483250
 IC50 6.3 6.29 500.0 2
Peroxiredoxin-1
CHEMBL5315
 IC50 6.3 6.045 500.0 2
RPMI-8226
CHEMBL614882
 IC50 6.28 6.055 520.0 4
HepG2
CHEMBL395
 IC50 6.24 5.71 580.0 11
Cytochrome b-245 heavy chain
CHEMBL1287627
 IC50 6.23 6.23 590.0 1
HT-29
CHEMBL384
 IC50 6.22 6.055 600.0 2
NCI-H1975
CHEMBL614348
 IC50 6.22 5.6175 600.0 4
MM1.S
CHEMBL4296471
 IC50 6.2 6.2 630.0 1
L02
CHEMBL4296457
 IC50 6.19 6.008 640.0 5
HEK-293T
CHEMBL3706568
 IC50 6.17 6.17 670.0 1
MDA-MB-231
CHEMBL400
 IC50 6.17 5.8044 670.0 9
A549
CHEMBL392
 IC50 6.16 5.6741 690.0 17
Mesenchymal stem cells
CHEMBL5058627
 IC50 6.16 6.16 700.0 1
ADMET
CHEMBL612558
 EC50 6.16 6.105 700.0 2
U-251
CHEMBL615022
 IC50 6.16 5.755 690.0 2
SK-BR-3
CHEMBL613834
 IC50 6.14 6.14 720.0 1
3T3-L1
CHEMBL614510
 IC50 6.14 6.14 720.0 2
UMSCC1
CHEMBL3707168
 IC50 6.12 6.12 760.0 1
Hep 3B2
CHEMBL4296437
 IC50 6.12 6.12 760.0 1
Telomerase reverse transcriptase
CHEMBL2916
 IC50 6.11 6.11 780.0 1
NCI-H1650
CHEMBL1075518
 IC50 6.1 6.1 790.0 1
HeLa
CHEMBL399
 IC50 6.08 5.8725 840.0 4
LP-1
CHEMBL2366066
 IC50 6.06 6.06 880.0 1
SGC-7901
CHEMBL614909
 IC50 6.06 6.06 870.0 1
HOS
CHEMBL614736
 IC50 6.03 5.82 930.0 3
SAOS-2
CHEMBL614894
 IC50 5.98 5.98 1050.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.5318 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 37.64 nM 7.42 Neuroprotection against beta-amyloid peptide 1-42-induced toxicity in human SH-S... 19138859
Caspase-1 IC50 = 40.0 nM 7.4 Inhibition of Interleukin-1beta-converting enzyme (unknown origin) 37857145
ADMET IC50 = 40.0 nM 7.4 Compound was evaluated for inhibition of Interleukin (IL1-beta) release in human... 9873630
Homo sapiens IC50 = 40.0 nM 7.4 Inhibitory activity against LPS-stimulated IL-1 beta release from human monocyte... 9934491
Homo sapiens IC50 = 40.0 nM 7.4 Compound was tested for inhibitory effect on LPS-stimulated IL-1 beta release fr... 9934491
Homo sapiens IC50 = 40.0 nM 7.4 Compound was tested for inhibitory effect on LPS-stimulated IL-1 alpha release f... 9934491
Homo sapiens IC50 = 40.0 nM 7.4 Inhibition of IL1-beta release stimulated with LPS in human monocytes 10091704
ADMET IC50 = 40.0 nM 7.4 Inhibitory activity against LPS-stimulated 1L-1beta release by cultured human mo... 9873452
UDP-glucuronosyltransferase 2B7 Ki = 45.0 nM 7.35 Binding affinity to UGT2B7 (unknown origin) assessed as inhibition constant 31991334
Unchecked IC50 = 70.0 nM 7.16 Reduction of RNA surrogate poly(I:C)-induced IFN release in mouse RAW-Lucia ISG ... 35635952
Homo sapiens IC50 = 80.0 nM 7.1 Compound was tested for inhibitory effect on LPS-stimulated IL-6 release from hu... 9934491
Unchecked IC50 = 83.0 nM 7.08 Antiproliferative activity against Con A-induced BALB/c mouse T cell after 48 hr... 32822186
3T3-L1 EC50 = 99.0 nM 7.0 Anti-adipogenic activity in mouse 3T3-L1 cells assessed as lipid-lowering activi... 37607439
SW13 IC50 = 100.0 nM 7.0 Antiproliferative activity against human SW13 cells assessed as cell growth inhi... 31991334
Homo sapiens IC50 = 110.0 nM 6.96 Compound was tested for inhibitory effect on LPS-stimulated PGE-2 release from h... 9934491
3T3-L1 EC50 = 110.0 nM 6.96 Lipid-lowering activity in differentiated mouse 3T3-L1 cells assessed as reducti... 39163779
Unchecked IC50 = 145.7 nM 6.84 Inhibition of human telomeric DNA transfected in human THP-1 cells by measuring ... 35635952
NON-PROTEIN TARGET IC50 = 150.0 nM 6.82 Anticancer activity against human SGC7901 cells assessed as cell survival after ... 25812966
Unchecked IC50 = 150.0 nM 6.82 Inhibition of TNF-alpha-induced NF-kappaB activation in human HeLa cells by SEAP... 18841906
Unchecked IC50 = 150.0 nM 6.82 Inhibition of NF-kappaB activity in human HeLa cells by SEAP reporter assay 20469887

Literature References

PubMed DOI Target Context # Activities
22854193 10.1016/j.bmc.2012.06.050 Rattus norvegicus 35
38679872 10.1021/acs.jmedchem.4c00023 SW-620 26
33289551 10.1021/acs.jmedchem.0c00894 Nuclear receptor subfamily 4 group A member 2 24
30525586 10.1021/acs.jmedchem.8b01224 Tyrosine-protein phosphatase non-receptor type 1 16
31991334 10.1016/j.ejmech.2020.112081 Unchecked 13
22854193 10.1016/j.bmc.2012.06.050 NON-PROTEIN TARGET 12
34256125 10.1016/j.ejmech.2021.113676 Unchecked 11
30525586 10.1021/acs.jmedchem.8b01224 Tyrosine-protein phosphatase non-receptor type 2 9
25756299 10.1021/acs.jnatprod.5b00054 Heat shock protein HSP90 9
28621943 10.1021/acs.jnatprod.7b00112 Regulator of G-protein signaling 17 9
30525586 10.1021/acs.jmedchem.8b01224 Mus musculus 9
36274272 10.1016/j.ejmech.2022.114849 ADMET 8
37499289 10.1016/j.ejmech.2023.115656 A549 8
35255689 10.1021/acs.jnatprod.2c00104 A549 7
34968902 10.1016/j.ejmech.2021.114070 U-251 7
34170694 10.1021/acs.jnatprod.1c00262 ADMET 7
9934491 10.1016/s0960-894x(98)00671-4 Homo sapiens 7
31725288 10.1021/acs.jmedchem.9b01290 A549 6
35238566 10.1021/acs.jmedchem.1c01293 A549 6
31132532 10.1016/j.ejmech.2019.05.009 HepG2 6

Data from ChEMBL 36 via Core Engine