lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DHMDQCDJMIRJLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: DSCYGIFZTREXGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 592.12, ALogP 3.75, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: CDGGKZAWLHCECH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 607.14, ALogP 3.26, HBA 8, HBD 6, PSA 187.1, QED 0.08
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc(=O)[nH]c3ccccc23)cc1Cl
InChIKey: YXCICDFDWQAFDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 606.15, ALogP 3.43, HBA 7, HBD 5, PSA 175.07, QED 0.12
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: HCJJDZZMUBIVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COESCMBZZPSMGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 603.53, ALogP 4.3, HBA 8, HBD 4, PSA 160.67, QED 0.18
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: COYAXHUTWXAHDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 618.55, ALogP 3.8, HBA 9, HBD 5, PSA 172.7, QED 0.11
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2cc3c(cc2Cl)OCO3)cc1Cl
InChIKey: YWLQTOODWWWXLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 617.56, ALogP 3.97, HBA 8, HBD 4, PSA 160.67, QED 0.17
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: MGCYWLIOYRXTDE-KLMBZYLCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta2 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1609.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KJQOYUHYAZGPIZ-PIJHVLQJSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at Sprague-Dawley rat alpha6/alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1807.01
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: WINQUAHGULGZED-YTEPHYKOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 1981.3
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VVDRDHLUVVGURR-LWMCYQQMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-6/beta-4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha6beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1651.9
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: LKHNWNJXVYAMBI-ODIAZMNBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibition of alpha3beta2 nAChR (unknown origin) expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1663.91
Compound (SMILES): C[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: AIKMSOHWSGWCNX-VAYQAVKTSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1351.59
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: MXSUSAVIZSMZTP-OKLNXYDLSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Inhibition of rat alpha2beta4 nAChR expressed in Xenopus oocytes assessed as inhibition of ACh-induced current by voltage clamp electrophysiology method
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1311.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: XYNXUMFICNCKEN-LBSPCVAOSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Inhibition of rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of ACh-induced current after 2 to 4 days by voltage clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1489.82
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O
InChIKey: NKUDGJUBIVEDTF-FYJGNVAPSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.91, ALogP 2.22, HBA 6, HBD 2, PSA 108.3, QED 0.55
Compound (SMILES): N[C@@H]1C[C@H]1c1ccc(-c2cccc(O)c2)cc1
InChIKey: DSOJSZXQRJGBCW-LSDHHAIUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: LSD1 Assay: Briefly, a fixed amount of LSD1 was incubated on ice for 15 minutes, in the absence and/or in the presence of various concentrations of inhibitor (e.g., from 0 to 75 μM, depending on the inhibitor strength). Tranylcypromine (Biomol International) was used as a control for inhibition. Within the experiment, each concentration of inhibitor was tested in triplicate. After leaving the enzyme interacting with the inhibitor, 12.5 μM of di-methylated H3-K4 peptide was added to each reaction and the experiment was left for 1 hour at 37° C. in the dark. The enzymatic reactions were set up in a 50 mM sodium phosphate, pH 7.4 buffer. At the end of the incubation, Amplex® Red reagent and horseradish peroxidase (HPR) solution were added to the reaction according to the recommendations provided by the supplier (Invitrogen), and left to incubate for 30 extra minutes at room temperature in the dark. A 1 μM H2O2 solution was used as a control of the kit efficiency. The conversion of the Amplex® Red reagent to resorufin due to the presence of H2O2 in the assay, was monitored by fluorescence (excitation at 540 nm, emission at 590 nm) using a microplate reader (Infinite 200, Tecan).
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 225.29, ALogP 2.87, HBA 2, HBD 2, PSA 46.25, QED 0.83
Compound (SMILES): Cl.NC1CC1c1ccc(NC(=O)C(Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: VYVWOUFCKCMSIG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 429.52, ALogP 3.98, HBA 4, HBD 3, PSA 93.45, QED 0.5
Compound (SMILES): CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: NXGVBKIUPUWPHV-IAGOWNOFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 358.48, ALogP 4.89, HBA 4, HBD 1, PSA 55.76, QED 0.46
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)O)cc1OC2(C)C
InChIKey: OJEXEXIMQPBJQS-CHWSQXEVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 3.63, HBA 3, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): CCCCOC(=O)[C@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-KBAYOESNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-MRVWCRGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)[C@@H](C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: MHMJQCHCBPEFEA-CGTJXYLNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.51, ALogP 5.45, HBA 4, HBD 1, PSA 55.76, QED 0.42
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc([C@H](C)C(=O)O)cc1OC2(C)C
InChIKey: IXXUYALAMLKSKC-IACUBPJLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 316.4, ALogP 4.19, HBA 3, HBD 2, PSA 66.76, QED 0.8
Compound (SMILES): CCCCOC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BCRQALSSNMYCDD-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cell membranes by scintillation counting analysis
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 386.53, ALogP 5.62, HBA 4, HBD 1, PSA 55.76, QED 0.41
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)O)cc1OC2(C)C
InChIKey: CFBWMYNYLABPKP-ZIAGYGMSSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 330.42, ALogP 4.37, HBA 3, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CCCCOC(=O)C1(c2cc(O)c3c(c2)OC(C)(C)[C@@H]2CC=C(C)C[C@@H]32)CCC1
InChIKey: COSYJOFWOYTJSX-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 398.54, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C3(C(=O)O)CCC3)cc1OC2(C)C
InChIKey: UDMHGQZXMOMNSY-HUUCEWRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 4.51, HBA 3, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: CZKDNTPLZYTQGN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2cccc(S(N)(=O)=O)c2)c(SCc2ccccc2)cc1Cl
InChIKey: XPSLXZPIPWWCQN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2ccccc2S(N)(=O)=O)c(SCc2ccccc2)cc1Cl
InChIKey: VNDPGJWCVUNFCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 525.08, ALogP 3.91, HBA 6, HBD 4, PSA 142.21, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NNc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: QANRIZWZZMHDLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 540.09, ALogP 3.42, HBA 7, HBD 5, PSA 154.24, QED 0.13
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)NCc2ccc(S(N)(=O)=O)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: HUBIZXSTLYFAFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 539.1, ALogP 3.59, HBA 6, HBD 4, PSA 142.21, QED 0.2
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=N)Nc2nnc(S(N)(=O)=O)s2)c(SCc2ccccc2)cc1Cl
InChIKey: YTXHNJAKXLLACY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 533.08, ALogP 2.76, HBA 9, HBD 4, PSA 167.99, QED 0.2
Compound (SMILES): FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1
InChIKey: XCJMUIWIEQFAQX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 466.43, ALogP 6.32, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OJFZYAQGMWSUID-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 459.9, ALogP 5.23, HBA 3, HBD 0, PSA 36.44, QED 0.54
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-NVCOUDKRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2Cc3c([nH]c4ccccc34)CN(C2=O)[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QFXBKPNJQYMVFO-GGPNWVMRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1029.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-KMZPNFOHSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: PFIUTNKWIPQLFJ-SSWIEVNESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 964.18, ALogP 0.56, HBA 13, HBD 11, PSA 313.27, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-RTDQNSAVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCc3ccccc3[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: QNNQRULKTQBKDB-CDYDNPHRSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 990.22, ALogP 0.82, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3ccccc3C[C@@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DBXRUVMQELKXAA-AVJKOFTDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 990.22, ALogP 0.65, HBA 13, HBD 10, PSA 304.48, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: WDZHTXUSYGCGPY-KOOAXUMWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 8.128 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1017.25
Compound (SMILES): O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIKey: QODANUKDEHILIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 460.89, ALogP 4.63, HBA 4, HBD 0, PSA 49.33, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCN(C(=O)C(c3ccc(Cl)cc3)c3cccnc3)CC2)cc1
InChIKey: MAEQYLYKCWECPE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 469.99, ALogP 3.62, HBA 5, HBD 0, PSA 70.58, QED 0.57
Compound (SMILES): Cc1ccccc1CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
InChIKey: WXWZTJHZVPXAHK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: CYP Inhibition
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 425.5, ALogP 6.21, HBA 3, HBD 0, PSA 19.37, QED 0.48
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: UPOOCQONPNXLKC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: NAZLHSFOMVGUEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): Cc1c(CC(=O)NC(CCO[N+](=O)[O-])C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: GDEMRZBZXNJGFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 533.53, ALogP 2.71, HBA 8, HBD 2, PSA 157.84, QED 0.28
Compound (SMILES): Cc1c(CC(=O)NC(CCO)C(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: QNRLLTOZLZHBBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 488.54, ALogP 2.49, HBA 6, HBD 3, PSA 125.7, QED 0.42
Compound (SMILES): Cc1c(C(N)C(=O)NCCO[N+](=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: UGEHBVDSAURCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.51, ALogP 2.32, HBA 8, HBD 2, PSA 146.56, QED 0.27
Compound (SMILES): Cc1c(C(N)C(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: MSKAWBBFSHBBTI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P22437
Assay: Inhibition of COX-1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of prostaglandin E2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 2.1, HBA 6, HBD 3, PSA 114.42, QED 0.52
Compound (SMILES): Cc1c(CC(=O)NCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: HYKQBYWDOROHEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In Vitro Inhibition Assay: The murine monocyte/macrophage cell line J774 is grown in Dulbecco's modified Eagle's medium (DMEM), enriched with glutamine (2 mM), HEPES (25 mM), penicillin (100 ug/mL), streptomycin (100 ug/mL), 10% of fetal bovine serum (FBS) and 1.2% of sodium pyruvate. The cells are distributed in 24-well plates at a density of 2.5x105 cells/mL or in culture dishes with a diameter of 10 cm (1x107 cells/10 mL/dish) and kept for 2 hours at 37° C. in a CO2 (5%)/O2 (95%) atmosphere. Just before the experiments, the culture medium is replaced with fresh medium without FBS to avoid interference during the radio-immunological phase and the cells are stimulated as described below.Evaluation of COX-1 Activity.The cells are pretreated with the test compounds for 15 minutes and then incubated for 30 minutes with arachidonic acid (15x10-6 m). At the end of incubation the supernatants are collected for evaluating, by means of radio-immunological assays, the amount of PGE2 produced.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 430.5, ALogP 2.65, HBA 5, HBD 2, PSA 88.4, QED 0.6
Compound (SMILES): Cc1c(CC(=O)NCCCO)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: REABNDGYSHQLKZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Escherichia coli LPS-stimulated mouse J774 cells using arachidonic acid as substrate assessed as decrease in PGE2 production preincubated for 15 mins followed by substrate addition measured after 30 mins by radioimmunoassay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 444.53, ALogP 3.04, HBA 5, HBD 2, PSA 88.4, QED 0.52
Compound (SMILES): O=C(c1cc(C(F)(F)F)n[nH]1)N(Cc1ccc(O)cc1F)CC1CCC1
InChIKey: DDRVQSNEKTZLSB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of PKM2 (unknown origin)
Measurement: AC50 = 10 nM (pChEMBL 8)
Descriptors: MW 371.33, ALogP 3.72, HBA 3, HBD 2, PSA 69.22, QED 0.79
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: BGOILNQFBXDSIU-NMZGEQPUSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 730.86, ALogP -3.75, HBA 16, HBD 12, PSA 324.68, QED 0.06
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: JGHPRQQKDFHAJM-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 815.02, ALogP -1.41, HBA 16, HBD 12, PSA 324.68, QED 0.05
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: KPTPQNPHFWLDNT-OFMZFATQSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 806.91, ALogP -5.27, HBA 19, HBD 12, PSA 352.37, QED 0.04
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: RTZLOVVPAKSPHI-HAQGRVFESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 850.96, ALogP -5.25, HBA 20, HBD 12, PSA 361.6, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1N
InChIKey: AURWGZRIHLJACZ-AKNNUNGISA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H5N1 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 895.01, ALogP -5.23, HBA 21, HBD 12, PSA 370.83, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCS)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: NJRKSIWMBYULBW-SATUNRSLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 482.63, ALogP -1.15, HBA 9, HBD 9, PSA 198.22, QED 0.07
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: HDAXHZGMOAYXPE-GFDPCICPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 814.94, ALogP -4.71, HBA 16, HBD 16, PSA 396.44, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCCCCCCCCCCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: DWUXBQUULUCQLV-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 899.1, ALogP -2.37, HBA 16, HBD 16, PSA 396.44, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: WOLKAEPMTAISEP-HCMDNEKGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 890.99, ALogP -6.22, HBA 19, HBD 16, PSA 424.13, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(=N)N)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: JCQKVSSPIGOQAW-SWGNUSFHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 935.04, ALogP -6.2, HBA 20, HBD 16, PSA 433.36, QED 0.02
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(SCCOCCOCCOCCOCCOCCSC2(C(=O)O)C[C@H](NC(N)=O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)(C(=O)O)C[C@@H]1NC(=N)N
InChIKey: ZMGHXWRCQCSLOO-JISAYFOZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus H3N2 neuraminidase using MUNANA as substrate preincubated for 30 mins measured after 2 hrs
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 980.08, ALogP -6, HBA 21, HBD 15, PSA 435.81, QED 0.02
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCCCC2)c2ccccc21
InChIKey: WWIBSEFPLOTLRJ-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 481.52, ALogP 7.58, HBA 3, HBD 2, PSA 53.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(C(=O)OCc3ccccc3)CC2)c2ccccc21
InChIKey: GPTSTWODEIAOAF-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 616.64, ALogP 8.05, HBA 5, HBD 2, PSA 83.14, QED 0.23
Compound (SMILES): COC(=O)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: OSOYSXQXYPULJI-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 540.54, ALogP 6.48, HBA 5, HBD 2, PSA 83.14, QED 0.4
Compound (SMILES): CC(C)N1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: ORQPOUPGRVZEJP-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 524.59, ALogP 7.12, HBA 4, HBD 2, PSA 56.84, QED 0.37
Compound (SMILES): CC(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: QPIGOGMYJFRVEW-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 538.61, ALogP 7.37, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1N1CC2(CCN(Cc3ccccc3)CC2)c2ccccc21
InChIKey: PWQRCMJORPPEDM-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in platelet-enriched human plasma assessed as 2.5 uM ADP-induced platelet aggregation preincubated for 1 min followed by ADP induction measured at 5 mins by aggregometric analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 572.63, ALogP 7.91, HBA 4, HBD 2, PSA 56.84, QED 0.25
Compound (SMILES): CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccccc12
InChIKey: FDCUCZZKNTVJSB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 receptor in washed human platelets assessed as 1 uM 2-methylthio-ADP-induced calcium flux by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 552.64, ALogP 7.76, HBA 4, HBD 2, PSA 56.84, QED 0.34
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-OBNAOPLASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2cccc3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: OUKGIBNIRGPCDS-JYNRXONWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1028.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(I)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: DYSIDVGQAIMCML-ZFCHPTNPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1104.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: UZMIGSOIZBJATB-PJKCPVONSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 984.26, ALogP 1.15, HBA 13, HBD 11, PSA 313.27, QED 0.08
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: KRQDIZGZRSRUEP-YKGHHLIPSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-Urotensin-2 from human GPR14 expressed in CHO cells after 90 mins by gamma counting analysis
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1054.31
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: YZCPCXJPIAGFNJ-ZEOBBGOTSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Agonist activity at urotensin-2 receptor in Sprague-Dawley rat aortic rings assessed as KCl-induced vasoconstriction
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1029.26
Compound (SMILES): CCCC1S/C(=C/c2nc3ccccc3[nH]2)NC1=O
InChIKey: VVXZPLQFCWCGBS-MDWZMJQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP-3 using Mca-ArgProLysProValGlu-Nval-TrpArgLys(Dnp)-NH2 as substrate after 45 mins by fluorescence plate reader analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 273.36, ALogP 2.89, HBA 3, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): Cc1cc(F)ccc1-c1cc(N2CC(F)(F)C[C@H]2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WHUCKFJJQPWATM-NRFANRHFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity to NK1 receptor (unknown origin)
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 633.56, ALogP 7.38, HBA 4, HBD 1, PSA 56.67, QED 0.29
Compound (SMILES): Cc1c(O)c(O)c2c(c1C=O)[C@@H]1O[C@H](O2)c2c(C)c(O)c(O)c(O)c2C1=O
InChIKey: AHNFXMBOWJVAPB-FUHWJXTLSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 374.3, ALogP 1.99, HBA 9, HBD 5, PSA 153.75, QED 0.37
Compound (SMILES): COC1OC(=O)c2c(O)c(O)c(O)c(C)c21
InChIKey: PZBSSTRXBNWBNX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PRK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 226.18, ALogP 0.93, HBA 6, HBD 3, PSA 96.22, QED 0.49
Compound (SMILES): COCc1c(C)c(O)c(O)c(O)c1C=O
InChIKey: WTFXMLVITCJWNE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PRK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.2, ALogP 1.07, HBA 5, HBD 3, PSA 86.99, QED 0.51
Compound (SMILES): Cc1c(O)c(O)c(O)c2c1COC2=O
InChIKey: IREYRQPUBOQACQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PRK1 (unknown origin)
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 196.16, ALogP 0.78, HBA 5, HBD 3, PSA 86.99, QED 0.42
Compound (SMILES): Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1
InChIKey: HTCVSLIHSFBUEL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using Fluor-de-Lys-SIRT1 as substrate by fluorescence assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 358.3, ALogP 2.87, HBA 8, HBD 5, PSA 148.43, QED 0.35
Compound (SMILES): OCC[C@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-SANMLTNESA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor expressed in rat liver
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73
Compound (SMILES): OCC[C@@H]1CN(CC2CCCCC2)CCN1Cc1ccc(-c2ccccc2)cc1
InChIKey: HYJVYRBGCPGOSX-AREMUKBSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Binding affinity to sigma 2 receptor expressed in rat liver
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 392.59, ALogP 4.8, HBA 3, HBD 1, PSA 26.71, QED 0.73