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Compound Detail

CHEMBL86416

COSTUNOLIDE
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C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86416
Name COSTUNOLIDE
Phase Preclinical
Structure Type MOL
InChI Key HRYLQFBHBWLLLL-AHNJNIBGSA-N
18
Targets
22
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.55
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.36
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O2
MW 232.32
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 3.38

Activity Summary

IC50 20 meas. best 5.68
EC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pyruvate kinase PKM
CHEMBL1075189
 EC50 5.82 5.82 1513.0 1
HL-60
CHEMBL383
 IC50 5.68 5.34 2100.0 3
Unchecked
CHEMBL612545
 IC50 5.68 5.68 2100.0 1
T-cell
CHEMBL614309
 IC50 5.59 5.59 2570.0 1
C6
CHEMBL614657
 IC50 5.39 5.39 4100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.39 5.315 4100.0 2
SW-620
CHEMBL612262
 IC50 5.11 5.11 7800.0 1
Taste receptor type 2 member 46
CHEMBL4523253
 EC50 5.07 5.07 8600.0 1
HBL-100
CHEMBL614811
 IC50 4.99 4.99 10300.0 1
PA-1
CHEMBL614949
 IC50 4.97 4.97 10600.0 1
A549
CHEMBL392
 IC50 4.91 4.91 12300.0 1
NIH3T3
CHEMBL614822
 IC50 4.86 4.86 13900.0 1
K562
CHEMBL385
 IC50 4.84 4.84 14500.0 1
MIA PaCa-2
CHEMBL614725
 IC50 4.75 4.75 17700.0 1
KB
CHEMBL398
 IC50 4.54 4.54 28900.0 1
DU-145
CHEMBL613508
 IC50 4.54 4.54 29200.0 1
Transcriptional activator Myb
CHEMBL2380186
 IC50 4.51 4.51 30660.0 2
Telomerase reverse transcriptase
CHEMBL2916
 IC50 4.19 4.19 65000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pyruvate kinase PKM EC50 = 1513.0 nM 5.82 Activation of PKM2 (unknown origin) incubated for 30 mins 37017305
HL-60 IC50 = 2100.0 nM 5.68 Cytotoxicity against human HL60 cells 26226279
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of MAPK/ERK signaling pathway in human NCI-H1975 cells 38295689
T-cell IC50 = 2570.0 nM 5.59 Immunomodulatory activity in C57BL/6 mouse mesenteric lymph node T cells assesse... 37017305
C6 IC50 = 4100.0 nM 5.39 Cytotoxicity against rat C6 cells 26226279
NON-PROTEIN TARGET IC50 = 4100.0 nM 5.39 Cytotoxicity against human KG1a cells 26226279
NON-PROTEIN TARGET IC50 = 5800.0 nM 5.24 Cytotoxicity against human HL60/A cells after 18 hrs by annexin-V labeling-based... 22985027
HL-60 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HL60/A cells 26226279
SW-620 IC50 = 7800.0 nM 5.11 Cytotoxicity against human SW620 cell line 16766184
HL-60 IC50 = 7700.0 nM 5.11 Cytotoxicity against human HL60 cells after 18 hrs by annexin-V labeling-based f... 22985027
Taste receptor type 2 member 46 EC50 = 8600.0 nM 5.07 Agonist activity at recombinant human N-terminal rat ST3 receptor-fused TAS2R46 ... -
HBL-100 IC50 = 10300.0 nM 4.99 Cytotoxicity against human HBL100 cell line 16766184
PA-1 IC50 = 10600.0 nM 4.97 Cytotoxicity against human PA1 cell line 16766184
A549 IC50 = 12300.0 nM 4.91 Cytotoxicity against human A549 cell line 16766184
NIH3T3 IC50 = 13900.0 nM 4.86 Cytotoxicity against mouse NIH3T3 cell line 16766184
K562 IC50 = 14500.0 nM 4.84 Cytotoxicity against human K562 cell line 16766184
MIA PaCa-2 IC50 = 17700.0 nM 4.75 Cytotoxicity against human MiaPaca2 cell line 16766184
KB IC50 = 28900.0 nM 4.54 Cytotoxicity against human KB cell line 16766184
DU-145 IC50 = 29200.0 nM 4.54 Cytotoxicity against human DU145 cell line 16766184
Transcriptional activator Myb IC50 = 30690.22 nM 4.51 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... 23501116

Literature References

PubMed DOI Target Context # Activities
10509909 10.1016/s0960-894x(99)00442-4 Rattus norvegicus 16
16945528 10.1016/j.bmcl.2006.08.021 UDP-N-acetylglucosamine 1-carboxyvinyltransferase 6
- 10.1007/s00044-010-9448-5 Rattus norvegicus 5
22985027 10.1021/jm301064b NON-PROTEIN TARGET 5
16766184 10.1016/j.bmcl.2006.05.083 NIH3T3 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
14510592 10.1021/np030147e Staphylococcus aureus 2
14510592 10.1021/np030147e HepG2 2
14510592 10.1021/np030147e HeLa 2
14510592 10.1021/np030147e OVCAR-3 2
22137340 10.1016/j.bmcl.2011.11.041 Estrogen receptor 2
23501116 10.1016/j.ejmech.2013.02.018 Transcriptional activator Myb 2
8988596 10.1021/np960452i Unchecked 2
17336532 10.1016/j.bmc.2007.02.005 KB 2
26226279 10.1021/acs.jmedchem.5b00915 HL-60 2
16766184 10.1016/j.bmcl.2006.05.083 HBL-100 2
16766184 10.1016/j.bmcl.2006.05.083 MIA PaCa-2 2
16766184 10.1016/j.bmcl.2006.05.083 K562 2
16766184 10.1016/j.bmcl.2006.05.083 PA-1 2
16766184 10.1016/j.bmcl.2006.05.083 DU-145 2

Data from ChEMBL 36 via Core Engine