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

CHEMBL252172

BNTX
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
O=C1/C(=C/c2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252172
Name BNTX
Phase Preclinical
Structure Type MOL
InChI Key WXOUFNFMPVMGFZ-BDQAUFNLSA-N
8
Targets
18
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
3.22
ALogP
5
HBA
2
HBD
70.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27NO4
MW 429.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.10

Activity Summary

Ki 17 meas. best 10.0
IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 10.0 9.105 0.1 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.55 8.3025 2.8 4
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.23 7.6233 5.9 3
Unchecked
CHEMBL612545
 Ki 8.21 8.21 6.2 1
Mu-type opioid receptor
CHEMBL233
 Ki 7.98 7.94 10.5 3
Mu-type opioid receptor
CHEMBL4354
 Ki 7.58 7.58 26.0 2
Kappa-type opioid receptor
CHEMBL237
 Ki 7.55 7.515 28.3 2
Trichomonas vaginalis
CHEMBL612884
 IC50 4.66 4.66 21700.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 2.9 nM -
Ke 8.3 nM Cavia porcellus
Ke 100.0 nM Cavia porcellus
Ke 2.9 nM Mus musculus
Ke 8.3 nM Cavia porcellus
Ke 100.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.1 nM 10.0 Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE liga... 8126697
Delta-type opioid receptor Ki = 2.81 nM 8.55 Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... 28662966
Delta-type opioid receptor Ki = 3.53 nM 8.45 Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... 27079125
Kappa-type opioid receptor Ki = 5.9 nM 8.23 Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... 8126697
Delta-type opioid receptor Ki = 6.2 nM 8.21 Binding affinity evaluated by inhibition of binding of [3H]DADLE to delta opioid... 10091684
Delta-type opioid receptor Ki = 6.2 nM 8.21 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Unchecked Ki = 6.2 nM 8.21 Displacement of [3H]DPDPE from DOR in guinea pig brain membranes measured after ... 28011222
Delta-type opioid receptor Ki = 10.0 nM 8.0 Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET liga... 8126697
Mu-type opioid receptor Ki = 10.5 nM 7.98 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 27079125
Mu-type opioid receptor Ki = 11.0 nM 7.96 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... 28662966
Mu-type opioid receptor Ki = 13.3 nM 7.88 Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand 8126697
Mu-type opioid receptor Ki = 26.0 nM 7.58 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Mu-type opioid receptor Ki = 26.0 nM 7.58 Displacement of [3H]DAMGO from MOR in guinea pig brain membranes measured after ... 28011222
Kappa-type opioid receptor Ki = 28.3 nM 7.55 Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... 27079125
Kappa-type opioid receptor Ki = 32.8 nM 7.48 Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... 28662966
Kappa-type opioid receptor Ki = 48.0 nM 7.32 Binding affinity was determined in a crude membrane preparation from guinea pig ... 9057861
Kappa-type opioid receptor Ki = 48.0 nM 7.32 Displacement of [3H]U69593 from KOR in guinea pig brain membranes measured after... 28011222
Trichomonas vaginalis IC50 = 21700.0 nM 4.66 Antimicrobial activity against Trichomonas vaginalis after 48 hrs by neutral red... 28662966

Literature References

PubMed DOI Target Context # Activities
8126697 10.1021/jm00031a006 Delta-type opioid receptor 4
15163177 10.1021/jm0342358 Mus musculus 4
22818080 10.1016/j.bmcl.2012.06.085 Glutathione reductase, putative 3
8126697 10.1021/jm00031a006 Mu-type opioid receptor 3
8126697 10.1021/jm00031a006 Kappa-type opioid receptor 3
28011222 10.1016/j.bmcl.2016.11.057 Unchecked 3
21764311 10.1016/j.bmcl.2011.06.085 Plasmodium chabaudi 2
27079125 10.1016/j.bmc.2016.03.040 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
28662966 10.1016/j.bmc.2017.06.026 Trichomonas vaginalis 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
9207938 10.1021/jm970189y Mu-type opioid receptor 2
9207938 10.1021/jm970189y Kappa-type opioid receptor 2
9171881 10.1021/jm9700880 Delta-type opioid receptor 2
9057861 10.1021/jm960573f Kappa-type opioid receptor 1
9171881 10.1021/jm9700880 Kappa-type opioid receptor 1
9057861 10.1021/jm960573f Opioid receptors; mu & delta 1
9057861 10.1021/jm960573f Mu-type opioid receptor 1
8126697 10.1021/jm00031a006 Opioid receptors; delta & kappa 1
8126697 10.1021/jm00031a006 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine