lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1
InChIKey: LODZFLZINPBFFD-ISJGIBHGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 425.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: ZMGHJXZJLMYMGT-ZGIBFIJWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 459.61, ALogP 5.71, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: OXVWSVOLYKGKND-ISJGIBHGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 397.53, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCc2ccccc2C1
InChIKey: OAPWDGIUTZLXGE-BHDDXSALSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.45, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: HPOVSZFCZHZFOZ-YTFSRNRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 390.54, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2CC[C@H](OCc3ccc(F)cc3)C[C@H]2O)CC1
InChIKey: GDICXXFSABPGIP-RBZQAINGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 65.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 429.51, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O[C@@H]1C[C@@H](OCc2ccc(F)cc2)CC[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: CMJRIENSJRZROW-YTFSRNRJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 384.5, ALogP 3.9, HBA 4, HBD 1, PSA 45.59, QED 0.85
Compound (SMILES): O[C@@H]1CC[C@@H](OCCCF)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: BCZUKXFKEOFPHY-VAMGGRTRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 335.46, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O[C@@H]1C[C@@H](OCCCF)CC[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: KRYVMGGFGDVMQS-XUVXKRRUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 335.46, ALogP 3.52, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: XZWLPZZTDUEMJT-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 308.43, ALogP 2.34, HBA 3, HBD 1, PSA 26.71, QED 0.92
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: LFVKWUJYTVQXQE-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.42, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: AJKMOSGBVDVHSL-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 323.44, ALogP 2.5, HBA 3, HBD 2, PSA 43.7, QED 0.89
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: JAPCOMVHWCCKQL-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.46, ALogP 3.47, HBA 2, HBD 1, PSA 23.47, QED 0.94
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: KJWRHPGZBHCCCW-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 314.47, ALogP 2.47, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O[C@@H]1Cc2ccccc2C[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: RDBOIXZGMVQQBM-WOJBJXKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 308.43, ALogP 2.79, HBA 3, HBD 1, PSA 36.36, QED 0.93
Compound (SMILES): Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2
InChIKey: RDNZGIFRHJCAOF-NHCUHLMSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 55.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 322.45, ALogP 2.98, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](N1CCC(c3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1
InChIKey: PANIRRNNNUSKDC-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 6431 nM (pChEMBL 5.190000057220459)
Descriptors: MW 444.55, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](N1CCC(Cc3ccccc3)CC1)[C@H](O)C2)c1ccc(F)cc1
InChIKey: SXTDPZPDZBHFKH-VSGBNLITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 1773 nM (pChEMBL 5.75)
Descriptors: MW 458.58, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccccc3)CC1)C2)c1ccc(F)cc1
InChIKey: LWEWLFIEDZBKEA-KAYWLYCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.55, ALogP 4.79, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=C(Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(Cc3ccccc3)CC1)C2)c1ccc(F)cc1
InChIKey: NDYPNRVSCWMFGK-VSGBNLITSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 458.58, ALogP 4.86, HBA 3, HBD 2, PSA 52.57, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: PCRCEEOBUWVCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 435.47, ALogP 3.05, HBA 5, HBD 4, PSA 142.75, QED 0.5
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Activity assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIKey: JVOJITSSVWIBHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.74, ALogP 4.28, HBA 3, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CC(C)[C@H]1CN=C2C=C3N(CCc4ccccc4)[C@@H](Cc4ccc(O)cc4)CN3[C@@H](Cc3ccccc3)CN21
InChIKey: JJDYDYIGQQPOAJ-LHHUKBANSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1896 nM (pChEMBL 5.71999979019165)
Descriptors: MW 520.72, ALogP 5.37, HBA 5, HBD 1, PSA 42.31, QED 0.43
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: RZVSTKSHOZDNJW-IRFCIJBXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.55, ALogP 3.22, HBA 5, HBD 2, PSA 51.1, QED 0.82
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-HPUNYJORSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2)cc1
InChIKey: LNJYVABDEBUFTC-GSDHBNRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 2373 nM (pChEMBL 5.619999885559082)
Descriptors: MW 480.61, ALogP 3.71, HBA 6, HBD 3, PSA 71.33, QED 0.5
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccccc3)N2CCc2ccccc2)cc1
InChIKey: VWPLYVKTPGRSOH-AFEGWXKPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 584.76, ALogP 5.66, HBA 6, HBD 2, PSA 62.54, QED 0.27
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2)cc1
InChIKey: COPXZYCXPMBOHT-SDHOMARFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 3756 nM (pChEMBL 5.420000076293945)
Descriptors: MW 496.61, ALogP 3.41, HBA 7, HBD 4, PSA 91.56, QED 0.42
Compound (SMILES): Oc1ccc(C[C@H]2CN3C(=CC4=NC[C@H](Cc5ccc(O)cc5)N4C[C@@H]3Cc3ccc(O)cc3)N2CCc2ccccc2)cc1
InChIKey: DXRGLCFSUDVPOX-ZDCRTTOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig cortices and cerebella by competition binding assay
Measurement: Ki = 1551 nM (pChEMBL 5.809999942779541)
Descriptors: MW 600.76, ALogP 5.37, HBA 7, HBD 3, PSA 82.77, QED 0.24
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc3c(c2)OCO3)C1=O
InChIKey: VWGTWONEZRKZRQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 632.6, ALogP 6.26, HBA 6, HBD 2, PSA 97.33, QED 0.16
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(F)(F)F)cc2)C1=O
InChIKey: SGCDSLHTYKBRQO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 672.59, ALogP 7.43, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC(C)C)cc2)C1=O
InChIKey: DFZLKVIVVZKYKP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 646.67, ALogP 7.32, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OCC)cc2)C1=O
InChIKey: IAUYPBWLYMUNHS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 632.64, ALogP 6.93, HBA 5, HBD 2, PSA 88.1, QED 0.13
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)cc(CCC)c1OCCCCN1C(=O)NC(C)(c2ccc(OC)cc2)C1=O
InChIKey: DBJQILHOCMEXHJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 618.62, ALogP 6.54, HBA 5, HBD 2, PSA 88.1, QED 0.15
Compound (SMILES): CCCc1cc(C(O)(C(F)(F)F)C(F)(F)F)ccc1OCCCCN1C(=O)NC(CC)(c2ccc3c(c2)OCCO3)C1=O
InChIKey: ZVBBQBPDJQNSCO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at LXRalpha (unknown origin) expressed in CHOK1 cells incubated for 24 hrs by GAL4-responsive luciferase reporter gene assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 618.57, ALogP 5.74, HBA 6, HBD 2, PSA 97.33, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: LUBNKYUGIOPGML-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 585 nM (pChEMBL 6.230000019073486)
Descriptors: MW 453.46, ALogP 3.19, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)NC1=C(C(=O)O)CCCC1
InChIKey: LCBXCTBLTKPACW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at recombinant human HCA2 receptor expressed in Flp-IN HEK cells assessed as reduction in forskolin-stimulated cAMP accumulation measured after 30 mins
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 365.43, ALogP 4.02, HBA 3, HBD 3, PSA 86.63, QED 0.72
Compound (SMILES): O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: LLKRKXJNMABFNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 514.51, ALogP 5.68, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)O1
InChIKey: NARPDGATCGVANV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.54, ALogP 6.07, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: WZOIMSRGGIDWKR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 544.54, ALogP 5.69, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): O=C(CCCN1CCC2(CC1)OCCc1ccccc12)NCc1cc(F)cc(C(F)(F)F)c1
InChIKey: VCUDHYXMFJECKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.5, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.62
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCCC(=O)NCc3cc(F)cc(C(F)(F)F)c3)CC2)O1
InChIKey: UOTTVBZTWTXCKX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.53, ALogP 5.19, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCCC(=O)NCc2cc(F)cc(C(F)(F)F)c2)CC1
InChIKey: XMQLWLWSABJNMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 494.53, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1
InChIKey: QHHGOEMDEWUDCB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 608.6, ALogP 7.22, HBA 3, HBD 1, PSA 41.57, QED 0.29
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIKey: WMUZVSBPEOTIEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 622.62, ALogP 7.61, HBA 3, HBD 1, PSA 41.57, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCC(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIKey: ADRICAJEEHMWMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 638.62, ALogP 7.23, HBA 4, HBD 1, PSA 50.8, QED 0.26
Compound (SMILES): O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)c1ccc(F)cc1
InChIKey: PPJHFLILDOHJMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 558.59, ALogP 6.34, HBA 3, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: RQCILCXQDLFIJH-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 275.39, ALogP 2.27, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2CCCC[C@H]2O)CC1
InChIKey: APXUNWUQRZQBCH-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 301.43, ALogP 2.91, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: FTZBYQIFOKIEAG-FGZHOGPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 43.2 nM (pChEMBL 7.369999885559082)
Descriptors: MW 335.49, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: ZENDJZOIUGRXAX-QZTJIDSGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 20.1 nM (pChEMBL 7.699999809265137)
Descriptors: MW 273.42, ALogP 3.24, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCc2ccccc2C1
InChIKey: TYFVIIFOPODLOW-HUUCEWRRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 231.34, ALogP 2.35, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: YKKZNQFUGPKJAF-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 266.43, ALogP 2.24, HBA 3, HBD 1, PSA 26.71, QED 0.83
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCC(c2ccncc2)CC1
InChIKey: PELJQOIVBWWROG-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 260.38, ALogP 2.56, HBA 3, HBD 1, PSA 36.36, QED 0.89
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)CC1
InChIKey: AZVJXFKMLABOQL-WXFUMESZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 383.51, ALogP 4.5, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: ZIPVRRRNKUOOBQ-DNVJHFABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 384.5, ALogP 3.45, HBA 4, HBD 1, PSA 35.94, QED 0.86
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: OYOXPCQBRXHIQH-WXFUMESZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 29.9 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.49, ALogP 4.41, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1C[C@H](OCc2ccc(F)cc2)CC[C@H]1O
InChIKey: OXDATPXDFJPRFD-WXFUMESZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.52, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(O)(c2ccccc2)CC1
InChIKey: MTTSTAUBNYETRM-DNVJHFABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 47.3 nM (pChEMBL 7.329999923706055)
Descriptors: MW 399.51, ALogP 3.61, HBA 4, HBD 2, PSA 52.93, QED 0.81
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: ZWSLMUONSGTQTD-UBFVSLLYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 425.54, ALogP 4.25, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: CFVIXEGQGFVFTN-MPFGFTFXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 459.61, ALogP 5.71, HBA 3, HBD 1, PSA 32.7, QED 0.51
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(Cc2ccccc2)CC1
InChIKey: CWKQEYPZYVPIQT-UBFVSLLYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.53, ALogP 4.58, HBA 3, HBD 1, PSA 32.7, QED 0.77
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCc2ccccc2C1
InChIKey: IMIKZLXVBIEBOV-YPAWHYETSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.45, ALogP 3.68, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): O[C@@H]1CC[C@@H](OCc2ccc(F)cc2)C[C@H]1N1CCC(N2CCCCC2)CC1
InChIKey: HWJOPDRLQLCTRM-DNVJHFABSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 390.54, ALogP 3.57, HBA 4, HBD 1, PSA 35.94, QED 0.83
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN([C@@H]2C[C@H](OCc3ccc(F)cc3)CC[C@H]2O)CC1
InChIKey: AFDPQDNIPFKNJO-WXFUMESZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 429.51, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CNC(=O)c1cnc(N)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIKey: DIFLLTOFIQIMEY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: WFMLWHWVTGVADY-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.6, ALogP 4.25, HBA 3, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q99250
Assay: Inhibition of human Nav1.2 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1
InChIKey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8/beta1 expressed in HEK293 cells by manual patch clamp electrophysiology
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.8, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.75
Compound (SMILES): CN(CCN)Cc1cn[nH]c1-c1ccc(F)cc1
InChIKey: WJJPSVIYQWOSFK-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 248.31, ALogP 1.61, HBA 3, HBD 2, PSA 57.94, QED 0.84
Compound (SMILES): CCOc1ccc(-c2[nH]ncc2CN(C)CCNC)cc1
InChIKey: AHBGFVBNHAXGOD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of N-terminal GST tagged full-length human PRMT8 expressed in Escherichia coli (BL21(DE3) pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 288.4, ALogP 2.13, HBA 4, HBD 2, PSA 53.18, QED 0.78
Compound (SMILES): NCCCCCOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc1c[nH]c2ccccc12
InChIKey: FDNSVTYLOLTZPS-PLACYPQZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 391.51, ALogP 0.62, HBA 6, HBD 5, PSA 114.97, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](CCCCCN)N(Cc2ccc3ccccc3c2)C[C@@H]1OC(C)=O
InChIKey: CMOXPJYMERTAPH-HVWQDESWSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR5
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 484.59, ALogP 3.34, HBA 8, HBD 1, PSA 108.16, QED 0.31
Compound (SMILES): NCCCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccc2ccccc2c1
InChIKey: ZYVSCKPGUXZYLJ-SZRGUQLDSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of radiolabeled somatostatin-14 binding to human recombinant SSTR5
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 628.86, ALogP 8.3, HBA 5, HBD 1, PSA 56.95, QED 0.11
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-MUUNZHRXSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
InChIKey: ZNRCOWICXVSBFK-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 543.64, ALogP 5.46, HBA 4, HBD 4, PSA 108.14, QED 0.21
Compound (SMILES): CC1Cc2ccccc2C2(CCN(CCC(C(=O)NCc3cc(F)cc(C(F)(F)F)c3)c3ccc(F)cc3)CC2)O1
InChIKey: OVVRQDCJYWDMFV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 572.62, ALogP 6.73, HBA 3, HBD 1, PSA 41.57, QED 0.32
Compound (SMILES): COc1ccc2c(c1)CCOC21CCN(CCC(C(=O)NCc2cc(F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC1
InChIKey: JBPGVGKLUHRKDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 588.62, ALogP 6.35, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): O=C(NCc1cc(F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1cc(O)ccc12)c1ccc(F)cc1
InChIKey: PEAXKZJSQUEGLG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.59, ALogP 6.04, HBA 4, HBD 2, PSA 61.8, QED 0.34
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(CC1)OCCc1ccccc12)C1CC1
InChIKey: YKBMRTZYUFOORD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51683
Assay: Antagonist activity against mouse CCR2B expressed in human U2OS cells co-expressing beta-arrestin assessed as inhibition of mouse CCL2-induced beta-arrestin recruitment pre-incubated for 10 mins before mouse CCL2 stimulation for 90 mins by luminescence based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 554.57, ALogP 6.32, HBA 3, HBD 1, PSA 41.57, QED 0.41
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)no2)cc1
InChIKey: ZLFJTVYJKNIKBW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: S1P1 assay: The method involves contacting the receptor with a suitable concentration of an inventive compound to bring about activation of the receptor. The contacting can take place in vitro, for example in carrying out an assay to determine the S1P receptor activation activity of an inventive compound undergoing experimentation related to a submission for regulatory approval.
Measurement: EC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 252.27, ALogP 3.41, HBA 4, HBD 0, PSA 48.15, QED 0.72
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: IUNGJZBZIIHJLU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 418.54, ALogP 2.98, HBA 4, HBD 1, PSA 55.89, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: QGKLLEYCXJRYRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KCCOADNQWWNYBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in rat cortical membrane by liquid scintillation analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CCN(c2ccccc2)CC1
InChIKey: BAAMFQVLPJYVQQ-HZPDHXFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 260.38, ALogP 2.11, HBA 3, HBD 1, PSA 26.71, QED 0.88
Compound (SMILES): O[C@@H]1CCCC[C@H]1N1CC=C(c2ccccc2)CC1
InChIKey: NJNHOOFGKCHIFQ-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCN(CCCc1ccccc1)[C@@H]1CCCC[C@H]1O
InChIKey: FUUZFYOXZOXIIK-IAGOWNOFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (-)-[3H]pentazocine from sigma1 receptor in Sprague-Dawley rat cortical membranes incubated for 2 hrs by liquid scintillation counting based competitive radioligand binding assay
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 261.41, ALogP 3.24, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Cc1c(Oc2ccc(F)cc2)c(OC(C)C)nn1-c1ccc(C2CC2)cn1
InChIKey: RDNHAVKDNYIJLE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000745a TMEM97
Measurement: Ki = 5252.78 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccc3)CCCCC2)cc1
InChIKey: NMWHWNGAWSDIFW-GDLZYMKVSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 524.67, ALogP 5.93, HBA 3, HBD 4, PSA 95.25, QED 0.22
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIKey: INNVRNIOVHJSQS-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-MHZLTWQESA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL60 cells assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24