lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12
InChIKey: HXMNQTSLKJZKIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 4667 nM (pChEMBL 5.329999923706055)
Descriptors: MW 330.43, ALogP 2.94, HBA 4, HBD 2, PSA 70.25, QED 0.88
Compound (SMILES): CC(C)CN(C(=O)c1ccc2ccccc2c1)[C@H]1CCNC1
InChIKey: CEUJKSVEPJAVKD-SFHVURJKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.41, ALogP 3.3, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CCC(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: RCMGBZYHSPTETA-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 282.39, ALogP 2.94, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: XLOCOAMWTNHUNQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 373.5, ALogP 6.3, HBA 2, HBD 1, PSA 38.33, QED 0.53
Compound (SMILES): CCCOc1cccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cc2)c1
InChIKey: INITZJYAMOMMSL-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 441.53, ALogP 6.15, HBA 4, HBD 2, PSA 76.24, QED 0.33
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cc2)cc1
InChIKey: YCYHYYKMSYCYJJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 419.52, ALogP 6.74, HBA 4, HBD 1, PSA 56.79, QED 0.42
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)COC)cc3)cn2)cc1
InChIKey: GIFITHLBBCNHQQ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 420.51, ALogP 5.15, HBA 5, HBD 1, PSA 69.68, QED 0.49
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)c4cn[nH]c4)cc3)cn2)cc1
InChIKey: DEACLVSHQUYFSZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 442.52, ALogP 5.54, HBA 5, HBD 2, PSA 89.13, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: BZWCJGOYMPDERD-QFIPXVFZSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O00398
Assay: Agonist activity at P2Y10 (unknown origin) transfected in HEK293A cells after 1 hr by TGFalpha shedding assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 509.62, ALogP 5.73, HBA 7, HBD 3, PSA 145.38, QED 0.08
Compound (SMILES): COc1ccccc1Nc1ncc(C(=O)N2CCOCC2)c2c(C)c[nH]c12
InChIKey: XWJUTMNFVDNIKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 366.42, ALogP 3.1, HBA 5, HBD 2, PSA 79.48, QED 0.74
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(Cc4ccccc4)cc3)cc2)cc1
InChIKey: YGYXUPPPDWDIKF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 421.54, ALogP 6.93, HBA 2, HBD 1, PSA 38.33, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NCC3CCOCC3)c12
InChIKey: CTYHIWSJNUVLGR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.89, ALogP 4.42, HBA 4, HBD 3, PSA 79.04, QED 0.59
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NC3CCOCC3)c12
InChIKey: BWGPOUWREKOMMQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 1705 nM (pChEMBL 5.769999980926514)
Descriptors: MW 384.87, ALogP 4.18, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: DVCVBMAAHFGXPO-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 562.74, ALogP 4.81, HBA 7, HBD 1, PSA 74.35, QED 0.34
Compound (SMILES): COC(=O)C1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21
InChIKey: JNWDNAASYHRXMG-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Binding affinity to Trypanosoma cruzi recombinant triosephosphate isomerase
Measurement: Kd = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 306.23, ALogP 0.75, HBA 8, HBD 3, PSA 134.27, QED 0.52
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2C)cc1
InChIKey: TZCPNCKHYGHIPU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 403.52, ALogP 6.44, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)OCC)cc3)cn2)cc1
InChIKey: MUOOVYXKSHJVBJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 420.51, ALogP 6.14, HBA 5, HBD 1, PSA 69.68, QED 0.45
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc([C@H](C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-KRWDZBQOSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNCc2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: NMPBLSGROAKOMM-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 548.75, ALogP 5.17, HBA 7, HBD 1, PSA 57.28, QED 0.32
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCN(C)S(=O)(=O)c2cccs2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PKYMOQVCDUAWSB-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 612.82, ALogP 4.71, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): CCN(C(=O)c1ccc(Cl)c(Cl)c1C)[C@@H]1CCNC1
InChIKey: XQHYQPRYOHIDGH-SNVBAGLBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 301.22, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: CEGZSNXAGWBEFK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 375.47, ALogP 5.74, HBA 3, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)c(C)c1
InChIKey: WKXMYIRBKKGIKP-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 403.52, ALogP 6.44, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2C)c(C)c1
InChIKey: IOVJFHDRCUVSHG-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.55, ALogP 6.75, HBA 3, HBD 1, PSA 47.56, QED 0.46
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc([C@@H](C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-QGZVFWFLSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1cccc(Nc2ncc(C(=O)N3CCOCC3)c3c(C)c[nH]c23)c1
InChIKey: QOHJHNMPMYRTGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.42, ALogP 3.1, HBA 5, HBD 2, PSA 79.48, QED 0.74
Compound (SMILES): Cc1c[nH]c2c(Nc3ccccc3Cl)ncc(C(=O)N3CCOCC3)c12
InChIKey: XIDMLUXASTZZJT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 370.84, ALogP 3.74, HBA 4, HBD 2, PSA 70.25, QED 0.74
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIKey: CMIWIFCLMXWFBM-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 584.76, ALogP 3.97, HBA 8, HBD 1, PSA 91.42, QED 0.36
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
InChIKey: PCEKCLOOCOQZJD-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 598.79, ALogP 4.32, HBA 8, HBD 0, PSA 82.63, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C(C)C)CC3)C2=O)cc1OC
InChIKey: HNHVMPSSZUKSGA-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 626.85, ALogP 5.09, HBA 8, HBD 0, PSA 82.63, QED 0.28
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
InChIKey: WKSXYCNWZUFKAC-HHHXNRCGSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 624.83, ALogP 4.85, HBA 8, HBD 0, PSA 82.63, QED 0.29
Compound (SMILES): COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C4CCC4)CC3)C2=O)cc1OC
InChIKey: OALICVBQMFNIMZ-MUUNZHRXSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 638.86, ALogP 5.24, HBA 8, HBD 0, PSA 82.63, QED 0.27
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)c2c(C)n[nH]c2C)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: MCLMTVYPCCWVBH-AREMUKBSSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 574.73, ALogP 4.09, HBA 7, HBD 2, PSA 103.03, QED 0.33
Compound (SMILES): COc1ccc([C@@H](CCCNC(=O)c2cnoc2C)N2Cc3c(cccc3N3CCN([C@H](C)c4ccccc4)CC3)C2=O)cc1OC
InChIKey: WYGHIDQLPZLSFF-NLGDKJDOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 637.78, ALogP 5.79, HBA 8, HBD 1, PSA 100.38, QED 0.2
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNS(=O)(=O)c2c[nH]cn2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: CLJZHEOPHRWZIL-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 582.73, ALogP 3.02, HBA 8, HBD 2, PSA 120.1, QED 0.31
Compound (SMILES): CCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cn2)cc1
InChIKey: DRTUNMDRLGLSSU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 376.46, ALogP 5.14, HBA 4, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cn2)cc1
InChIKey: LXMIRMYOAUVODD-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)NCc3ccc(F)cc3)c12
InChIKey: MVMBCYNMVFFMSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 408.86, ALogP 5.34, HBA 3, HBD 3, PSA 69.81, QED 0.42
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCC3)c12
InChIKey: SEUAWPORDBCNHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 340.81, ALogP 4.11, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Cc1c[nH]c2c(Nc3ccccc3OC(C)C)ncc(C(=O)N3CCOCC3)c12
InChIKey: HEGRYZZKOBXYNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 394.48, ALogP 3.87, HBA 5, HBD 2, PSA 79.48, QED 0.69
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: HMHCXYKWVOBPPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCC3)c12
InChIKey: FAUSTTMLUSMDPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 354.84, ALogP 4.5, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): COc1cc(-c2cn(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cn2)cc(OC)c1O
InChIKey: BEQAGKWUABUSFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.5, ALogP 1.12, HBA 12, HBD 1, PSA 120.12, QED 0.56
Compound (SMILES): COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O
InChIKey: XYCSUHCWBVIYOT-FYJGNVAPSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.48, ALogP 0.71, HBA 12, HBD 2, PSA 126.69, QED 0.46
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)cc(C)n1
InChIKey: VZUJLUOMSWRIQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 305.42, ALogP 2.6, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): Cc1c(C(=O)N(C(C)C)[C@@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: WDVSSBLBRVMZEM-LLVKDONJSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.24, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: GGEWDGSDLZRPAR-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.5
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)cc2)cc1
InChIKey: OHONHHXDCRUFGB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 389.5, ALogP 6.13, HBA 3, HBD 1, PSA 47.56, QED 0.53
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(Oc4ccccc4)c3)cc2)cc1
InChIKey: DHWLHEZSZUAUCO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.51, ALogP 7.14, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CC)cc3)cc2)cc1
InChIKey: ZUEHUXGLIMQQDX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.52, ALogP 6.52, HBA 3, HBD 1, PSA 47.56, QED 0.44
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OC(C)C)cc3)nc2)cc1
InChIKey: DLTLJLULXOGJLO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 390.48, ALogP 5.53, HBA 4, HBD 1, PSA 60.45, QED 0.58
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3cccc(Oc4ccccc4)c3)nc2)cc1
InChIKey: IMNLLULRLRVSSI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 424.5, ALogP 6.53, HBA 4, HBD 1, PSA 60.45, QED 0.37
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(Cl)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: PUAHOGRCDQZHHA-XMMPIXPASA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 565.12, ALogP 4.88, HBA 8, HBD 1, PSA 83.06, QED 0.33
Compound (SMILES): CCN1CCN(c2cccc3c2CN([C@H](CCCNc2cncc(OC)n2)c2ccc(OC)c(OC)c2)C3=O)CC1
InChIKey: XBIUSFLVEVUSLU-RUZDIDTESA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 560.7, ALogP 4.23, HBA 9, HBD 1, PSA 92.29, QED 0.33
Compound (SMILES): CCc1cnc(NC(=O)C(C)(C)CC)cc1CN1CCOCC1
InChIKey: YUXHSFFVUBPHAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55960 from human cloned CB2 receptor after 60 mins by scintillation spectroscopy
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.45, ALogP 2.85, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C#N)cn1
InChIKey: ZLNCKCGHGNMTJQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 316.41, ALogP 2.16, HBA 5, HBD 1, PSA 78.25, QED 0.9
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIKey: MOXIYARTZKLEBO-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 423.51, ALogP 7.14, HBA 3, HBD 1, PSA 47.56, QED 0.34
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CCC)cc3)cc2)cc1
InChIKey: SLUJFMNQYLRPPU-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.55, ALogP 6.91, HBA 3, HBD 1, PSA 47.56, QED 0.39
Compound (SMILES): CCCCC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCCC)cc3)cc2)cc1
InChIKey: OLXZHWDLQVSTGZ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.58, ALogP 7.3, HBA 3, HBD 1, PSA 47.56, QED 0.35
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCC3)c12
InChIKey: UAZJIHKIKOFYKU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 368.87, ALogP 4.89, HBA 3, HBD 2, PSA 61.02, QED 0.69
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCCCCC3)c12
InChIKey: RDFKTYTWUPAVOR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 382.9, ALogP 5.28, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): Cc1c[nH]c2c(Nc3cccc(C(F)(F)F)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: GQOWRGJDUDQRIR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 404.39, ALogP 4.11, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1cc(-c2csc(-c3ccnc(N4CCOCC4)n3)n2)cc(OC)c1O
InChIKey: LIXPHSWBUVFNRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 2.83, HBA 9, HBD 1, PSA 89.83, QED 0.7
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIKey: XXJLQMJCKKIIFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 437.54, ALogP 6.92, HBA 3, HBD 1, PSA 47.56, QED 0.33
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(OCc4ccccc4)cc3)nc2)cc1
InChIKey: MPXDACBIPNMNOF-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.53, ALogP 6.32, HBA 4, HBD 1, PSA 60.45, QED 0.35
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)CC)cc3)cn2)cc1
InChIKey: DPOSUPYMANQIIJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 494 nM (pChEMBL 6.309999942779541)
Descriptors: MW 404.51, ALogP 5.92, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): Cc1cn(C)c2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c12
InChIKey: WBVXNTIOPAQNPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 384.87, ALogP 3.75, HBA 5, HBD 1, PSA 59.39, QED 0.75
Compound (SMILES): Cn1ccc2c(Nc3cccc(Cl)c3)ncc(C(=O)N3CCOCC3)c21
InChIKey: VARGWBUXBMFVJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant cannabinoid CB2 receptor expressed in MMY23 Saccharomyces cerevisiae assessed as degradation of FDGlu to fluorescein after 24 hrs by spectrofluorimetry
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.84, ALogP 3.44, HBA 5, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): COc1cc(-c2ccc(-c3ccnc(N4CCOCC4)n3)o2)cc(OC)c1O
InChIKey: HCRGRNXZXJGHHO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.4, ALogP 2.96, HBA 8, HBD 1, PSA 90.08, QED 0.72
Compound (SMILES): Cc1c(C(=O)N(CC(C)(C)C)[C@H]2CCNC2)ccc(Cl)c1Cl
InChIKey: JVIKPFIJPCEZJS-LBPRGKRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 343.3, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: MOEMPBAHOJKXBG-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 304.42, ALogP 1.96, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cc1c(CN([C@@H]2CCNC2)S(C)(=O)=O)ccc2cc(F)ccc12
InChIKey: LNIDNIKEDAQTOW-MRXNPFEDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 735 nM (pChEMBL 6.130000114440918)
Descriptors: MW 336.43, ALogP 2.41, HBA 3, HBD 1, PSA 49.41, QED 0.93
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIKey: RIQQCLOPZLQSKX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 435.52, ALogP 6.57, HBA 3, HBD 1, PSA 55.4, QED 0.33
Compound (SMILES): COCCc1ccc(Oc2ccc(-c3ccc(C(C)NC(C)=O)cc3)cc2)cc1
InChIKey: NWGBBWJTHKXIFA-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 389.5, ALogP 5.53, HBA 3, HBD 1, PSA 47.56, QED 0.55
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)C)cc3)cn2)cc1
InChIKey: HXPDGARYOTZGOE-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 418.54, ALogP 6.16, HBA 4, HBD 1, PSA 60.45, QED 0.45
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1
InChIKey: WYJCYXOCHXWTHG-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]-U2 from recombinant human urotensin2 receptor expressed in human U2OS cells after 30 mins by gamma counting analysis
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KCYDLXWKBUOGOM-SKGSPYGFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Displacement of [125I]urotensin 2 from rat urotensin 2 receptor expressed in CHOK1 cells by scintillation proximity assay
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 922.15, ALogP 2.29, HBA 10, HBD 9, PSA 259.5, QED 0.07
Compound (SMILES): COc1cc(-c2ccc(-c3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc(OC)c1O
InChIKey: UWALXXDIVYDBPB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.51, ALogP 2.8, HBA 10, HBD 1, PSA 102.55, QED 0.58
Compound (SMILES): Cc1cnc(NC(=O)C(C)(C)C)cc1CN1CCOCC1
InChIKey: QJLZKNFBWRBWEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 291.4, ALogP 2.21, HBA 4, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): CCCN(C(=O)c1ccc2ccccc2c1)C1CCNCC1
InChIKey: KPOGSLKDEJXGPM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 296.41, ALogP 3.44, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)C1CCNCC1
InChIKey: AZTPZTRJVCAAMX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 308.43, ALogP 3.59, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CC(C)N(C(=O)c1ccc2ccccc2c1)[C@@H]1CCNC1
InChIKey: ZQHFQDYTXXQENI-QGZVFWFLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 282.39, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): CS(=O)(=O)N(Cc1ccc2ccccc2c1)C1CCNCC1
InChIKey: HZPZVEJWTPAYPU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 318.44, ALogP 2.35, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): CC(=O)NC(C)c1ccc(-c2ccc(Oc3ccc(-c4c(O)ccc5c4CCCC5)cc3)cc2)cc1
InChIKey: GVMSBKHRTUUAPS-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of human recombinant ACC 1 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.6, ALogP 7.59, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): CCCOc1ccc(Oc2ccc(-c3ccc(C(C)NC(=O)C(C)C)cc3)cc2)cc1
InChIKey: HQBFQVIUPTYFMW-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of human recombinant ACC 2 expressed in baculovirus expression system by FAS-coupled assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 417.55, ALogP 6.77, HBA 3, HBD 1, PSA 47.56, QED 0.42
Compound (SMILES): CCN1CCN(c2cccc3c2[C@H]2CCC[C@H](c4ccc(OC)c(OC)c4)N2C3=O)CC1
InChIKey: XXLZOSHJTIIOHX-IFMALSPDSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Displacement of [125I]urotensin 2 from urotensin 2 receptor in human RMS13 cells by scintillation proximity assay
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.57, ALogP 4.27, HBA 5, HBD 0, PSA 45.25, QED 0.7
Compound (SMILES): CCCC(C)(C)C(=O)Nc1cc(CN2CCOCC2)c(C)cn1
InChIKey: QZIONUOYWZONRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 319.45, ALogP 2.99, HBA 4, HBD 1, PSA 54.46, QED 0.88
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CC1
InChIKey: BZGJXNGJNPKUIC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.41, ALogP 2.35, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): CCC1(C(=O)Nc2cc(CN3CCOCC3)c(C)cn2)CCC1
InChIKey: NRDHQJDUDWUWNM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Agonist activity at CB2 receptor in rat cerebellar membrane assessed as WIN-55212-2-stimulated [35S]GTPgammaS binding after 6 hrs by scintillation spectrometry
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.43, ALogP 2.74, HBA 4, HBD 1, PSA 54.46, QED 0.91
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(C1CCC1)[C@@H]1CCNC1
InChIKey: IMHRUEORWKDPGA-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of noradrenaline reuptake at human noradrenaline transporter expressed in HEK293 cells after 15 mins by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.4, ALogP 3.2, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3cc(Cl)ccc3c3ccccc3c2[nH]1
InChIKey: WYRMTLFEMAGGSG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.24, ALogP 6.98, HBA 1, HBD 1, PSA 28.68, QED 0.31
Compound (SMILES): N#CCCCOc1ccc2c(c1)c1cc(Cl)ccc1c1nc(-c3c(C#N)cccc3C#N)[nH]c21
InChIKey: GISCEVADMJJDKN-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.91, ALogP 6.62, HBA 5, HBD 1, PSA 109.28, QED 0.23
Compound (SMILES): CCOCCn1cc(C(=O)NCc2ccc(Cl)cc2Cl)ccc1=O
InChIKey: NAWKKCKJNQCCAO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.25, ALogP 3.12, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): CCOCCn1cc(C(=O)NCCC(c2ccccc2)c2ccccc2)ccc1=O
InChIKey: FRFOVMCWEGGFDM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 404.51, ALogP 3.84, HBA 4, HBD 1, PSA 60.33, QED 0.52
Compound (SMILES): CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1
InChIKey: MCPUZZJBAHRIPO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Mixed non-competitive inhibition of HIV1 reverse transcriptase activity
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 310.36, ALogP 2.54, HBA 6, HBD 1, PSA 94.86, QED 0.88
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3ccc(Br)cc3c3ccccc3c2[nH]1
InChIKey: ZBUBIVSOEBZSHJ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1cccc(Br)c12
InChIKey: XFNJYWWMGGRZQM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(C#CC4(O)CCCC4)ccc3c2[nH]1
InChIKey: XWRPIRJFMJRNAS-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 486.96, ALogP 6.59, HBA 4, HBD 2, PSA 96.49, QED 0.21
Compound (SMILES): CC(C)(O)Cc1ccc2c(c1)c1cc(OCCC3CC3)ccc1c1nc(-c3c(C#N)cc(F)cc3C#N)[nH]c21
InChIKey: PYRKKGOKRMZEIT-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibition of human PGES2
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 518.59, ALogP 6.91, HBA 5, HBD 2, PSA 105.72, QED 0.23
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCC(=O)O)nc2s1
InChIKey: JIPKQZYNJJHJGL-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.64, ALogP 4.77, HBA 7, HBD 2, PSA 98.66, QED 0.35
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: DVIDHYLSGUCRCN-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 496.59, ALogP 2.74, HBA 7, HBD 3, PSA 127.76, QED 0.44
Compound (SMILES): CCc1cc2c(N3CCN(C(=O)CCOc4ccccc4)CC3)nc(NC(=O)NCCC(=O)O)nc2s1
InChIKey: AHEBWSLJMXSMMY-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Binding affinity to human recombinant P2Y12 receptor expressed on CHO cell membrane
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 526.62, ALogP 2.97, HBA 8, HBD 3, PSA 136.99, QED 0.37
Compound (SMILES): O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1
InChIKey: LJFWFXNKDGUYNX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 426.79, ALogP 2.97, HBA 7, HBD 1, PSA 94.82, QED 0.62
Compound (SMILES): Fc1cccc(Cl)c1-c1nc2c3cc(Br)ccc3c3ccccc3c2[nH]1
InChIKey: CZSJRBHEYZEHGA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.69, ALogP 7.09, HBA 1, HBD 1, PSA 28.68, QED 0.29
Compound (SMILES): COc1ccc2c(c1)c1cc(Br)ccc1c1nc(-c3c(F)cccc3Cl)[nH]c21
InChIKey: JVLYINCCFPIQIX-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 455.71, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.29
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)c1ccc(OCC(F)(F)F)nc1
InChIKey: CQQHCCHCAFBVMX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 379.17, ALogP 4.26, HBA 3, HBD 1, PSA 51.22, QED 0.84
Compound (SMILES): O=C(NCCC(c1ccccc1)c1ccccc1)c1ccc(OCC(F)(F)F)nc1
InChIKey: ZATALYYKPYBDOS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble EH
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 414.43, ALogP 4.97, HBA 3, HBD 1, PSA 51.22, QED 0.57
Compound (SMILES): O=C(CCn1c(=O)oc2cc(Cl)ccc21)Nc1ccccc1
InChIKey: IFGADUDXQDUHBO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Mus musculus
UniProt: P42337
Assay: Inhibition of mouse recombinant PI3Kalpha expressed in baculovirus-infected Sf21 cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 316.74, ALogP 3.28, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3cc(OCCn4cccc4)ccc3c2[nH]1
InChIKey: FSEKJCKAEXKZSZ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 487.95, ALogP 6.81, HBA 5, HBD 1, PSA 90.42, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3c(c2)c2cc(Cl)ccc2c2nc(-c4c(C#N)cccc4C#N)[nH]c32)cc1
InChIKey: JZLICPAMRXXVHH-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 in IL-1-beta-stimulated human A549 cells assessed as blockade of PGH2 to PGE2 conversion in presence of 50% fetal bovine serum
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.01, ALogP 7, HBA 5, HBD 1, PSA 110.4, QED 0.25