lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O
InChIKey: ZLHFILGSQDJULK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A in human U-266 cells assessed as reduction of cell growth incubated for 72 hrs by CellTiter 96 aqueous one solution cell proliferation assay
Measurement: IC50 = 1097.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 518.93, ALogP 5.75, HBA 7, HBD 2, PSA 105.93, QED 0.33
Compound (SMILES): COC(=O)c1ccc([C@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: YGYBYQYARMLNPQ-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.29, ALogP 3.13, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): COC(=O)c1ccc([C@@H](N)Cc2cc(F)c(F)cc2F)cc1
InChIKey: YGYBYQYARMLNPQ-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.29, ALogP 3.13, HBA 3, HBD 1, PSA 52.32, QED 0.7
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-AKZNPFCJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-ZQGJOIPISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](SCc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: WEAYCSPHFSYTEA-YSFPZDHXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 600.63, ALogP 0.23, HBA 15, HBD 1, PSA 205.3, QED 0.29
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H]([S+]([O-])Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: RZSYRRUMXADKCN-YLRKEXAFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 616.63, ALogP -0.75, HBA 15, HBD 1, PSA 228.36, QED 0.2
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)Cc2cn(-c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: BVMWXWLCRAKYDJ-YSFPZDHXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 632.63, ALogP -1.09, HBA 16, HBD 1, PSA 239.44, QED 0.24
Compound (SMILES): Cc1ccc(NC(=O)NCCSCc2ccc(CN(C)C)o2)cc1Cl
InChIKey: WEYNBWVKOYCCQT-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Inhibition of HIV1 capsid
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 381.93, ALogP 4.36, HBA 4, HBD 2, PSA 57.51, QED 0.67
Compound (SMILES): CNC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: JJOYOVPAXNTTES-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 407.86, ALogP 3.78, HBA 4, HBD 4, PSA 106.97, QED 0.38
Compound (SMILES): CCNC(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IUARBIFUFCHZPF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.89, ALogP 4.17, HBA 4, HBD 4, PSA 106.97, QED 0.35
Compound (SMILES): CCN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: LADPANBPFBHFFK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 435.92, ALogP 4.52, HBA 4, HBD 3, PSA 98.18, QED 0.39
Compound (SMILES): COc1ccc(CN2CCC(N[C@@H]3C[C@H]4CC[C@]3(C)C4(C)C)CC2)c(F)c1
InChIKey: VMMQPLXBEYNKBU-OAOOKAIFSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.54, ALogP 4.6, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): CC1(C)C2CC[C@@]1(C)C(CNC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: ZQCZECKVRKCYBE-KXXGJQBSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.99, ALogP 5.5, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: WFTJNWLBHXDWAN-CNDZOEFASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 378.96, ALogP 5.25, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccccc3)CC1)C2
InChIKey: DHFQWVUXNCCHPG-UZKOGDIHSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 326.53, ALogP 4.46, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccccn3)CC1)C2
InChIKey: NRFMKPMUTVPZQS-BSIFCXSSSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.52, ALogP 3.85, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cc(=S)c(O)co1
InChIKey: FBFLGERGLQVEPE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human MMP1 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 337.4, ALogP 4.31, HBA 4, HBD 2, PSA 62.47, QED 0.7
Compound (SMILES): COc1ccc(CNC(=O)c2cc(=S)c(O)co2)cc1
InChIKey: LEYALAQCHLCNCR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human MMP3 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 291.33, ALogP 2.65, HBA 5, HBD 2, PSA 71.7, QED 0.85
Compound (SMILES): Cc1occ(O)c(=S)c1C(=O)NCc1ccc(-c2ccccc2)cc1
InChIKey: NSHZQFVEIUWJLE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 catalytic domain by fluorescent substrate assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 351.43, ALogP 4.62, HBA 4, HBD 2, PSA 62.47, QED 0.67
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1
InChIKey: SIOLQIIMQYCBEE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 337.34, ALogP 2.23, HBA 3, HBD 4, PSA 111.29, QED 0.57
Compound (SMILES): CC(C)C(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: LWXQAQCBSRALPS-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 379.42, ALogP 3.26, HBA 3, HBD 4, PSA 111.29, QED 0.53
Compound (SMILES): CC(C)CC(NC(=O)c1ccccc1NC(=O)c1cc2ccccc2[nH]1)C(=O)O
InChIKey: IRVQMFFWCSCWMQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Displacement of [125I]BH-CCK8 from CCK1 receptor in Sprague-Dawley rat pancreatic acinar cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 393.44, ALogP 3.65, HBA 3, HBD 4, PSA 111.29, QED 0.49
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: VAKYOJMRXOMWEJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 385.42, ALogP 4.3, HBA 4, HBD 1, PSA 68.54, QED 0.5
Compound (SMILES): O=C(NNc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: OSWDDFNVOXEAGK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 386.41, ALogP 4.13, HBA 5, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccc(OCc4ccc(F)cc4)cc3oc2=O)c(F)c1F
InChIKey: TWDNLHLTPOULJC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 58490 nM (pChEMBL 4.230000019073486)
Descriptors: MW 486.35, ALogP 5.19, HBA 5, HBD 1, PSA 92.33, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1Cc1ccccc1)c1cc2ccc(OCc3ccc(F)cc3)cc2oc1=O
InChIKey: UYPLGNSBYMWJFY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 55830 nM (pChEMBL 4.25)
Descriptors: MW 479.51, ALogP 6.35, HBA 4, HBD 1, PSA 68.54, QED 0.28
Compound (SMILES): CNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: XTLIQDCPMANARA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 504.81, ALogP 6.21, HBA 6, HBD 1, PSA 85.84, QED 0.36
Compound (SMILES): CCNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VTQSIOFNHIMIOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 518.83, ALogP 6.6, HBA 6, HBD 1, PSA 85.84, QED 0.32
Compound (SMILES): CCCNC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PVUSKFCCXUTIMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 5.72 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.86, ALogP 6.99, HBA 6, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): CC(C)NC(=O)c1c(-c2nnc(C(C)(C)C)o2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PTLJQSOUPRXVRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 9.31 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.86, ALogP 6.99, HBA 6, HBD 1, PSA 85.84, QED 0.3
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCCCC1
InChIKey: NVHDZUJODMCISU-IZZDOVSWSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 317.3, ALogP 1.93, HBA 6, HBD 2, PSA 127.7, QED 0.29
Compound (SMILES): N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)N1CCOCC1
InChIKey: JWYJDCMJFRCPCR-BJMVGYQFSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 319.27, ALogP 0.77, HBA 7, HBD 2, PSA 136.93, QED 0.28
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCS(N)(=O)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: UUEPOYYXFQQVJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 480.52, ALogP 1.54, HBA 7, HBD 3, PSA 182.33, QED 0.34
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: FKUXHXTYZGJMGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 484, ALogP 2.68, HBA 5, HBD 3, PSA 139.19, QED 0.49
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)CS(N)(=O)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: MJLVOIVXLAWOLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.45, ALogP 2.79, HBA 5, HBD 3, PSA 139.19, QED 0.45
Compound (SMILES): COc1cc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)ccc1O
InChIKey: RNIKCEGIODQELD-RIYZIHGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 335.32, ALogP 1.73, HBA 5, HBD 2, PSA 102.66, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)cc1O
InChIKey: UYQPSZSLHHDCSW-RIYZIHGNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 335.32, ALogP 1.73, HBA 5, HBD 2, PSA 102.66, QED 0.66
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3ccccc3OC)C2=O)cc1
InChIKey: PKIMDDFUWCJIKX-RVDMUPIBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 2.17, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3cccc(OC)c3)C2=O)cc1
InChIKey: SRLNVDNGUHDFAR-LFIBNONCSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 2.17, HBA 4, HBD 1, PSA 67.87, QED 0.69
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3ccccc3F)C2=O)cc1
InChIKey: XWLNHSCKJPPJKB-GXDHUFHOSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 312.3, ALogP 2.3, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): COc1ccc(N2NC(=O)/C(=C\c3cccc(Cl)c3Cl)C2=O)cc1
InChIKey: HVNVHHLLVFFHNN-UKTHLTGXSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.2, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): NC[C@H](Cc1ccncc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: CYBHYLPLXYMGPJ-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.37, ALogP 3.75, HBA 5, HBD 3, PSA 96.69, QED 0.41
Compound (SMILES): COc1ccc(C[C@@H](CN)NC(=O)c2cc(Br)c(-c3ccnc4[nH]ccc34)s2)cc1
InChIKey: NFDAXVLLAADPOQ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 485.41, ALogP 4.36, HBA 5, HBD 3, PSA 93.03, QED 0.36
Compound (SMILES): NC[C@H](Cc1ccccc1F)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: RPLOLSBTEYRLOE-ZDUSSCGKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1cccc(F)c1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: KEBMSGAJMPWLNS-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: MVWYIUZSZIETFZ-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 473.37, ALogP 4.49, HBA 4, HBD 3, PSA 83.8, QED 0.39
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)c1ccncc1
InChIKey: YOTFZLCOHHPLRI-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 252.24, ALogP 2.74, HBA 2, HBD 1, PSA 38.91, QED 0.85
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCNCC1
InChIKey: MQSDKIHWNPNOSU-CYBMUJFWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.29, ALogP 1.97, HBA 2, HBD 2, PSA 38.05, QED 0.81
Compound (SMILES): CC(C)(C)OC(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: SMWIXKKUHQMTCS-MRXNPFEDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 358.4, ALogP 3.62, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIKey: STFHIKMAENHFJY-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 398.38, ALogP 3.8, HBA 2, HBD 1, PSA 46.33, QED 0.63
Compound (SMILES): N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)c2cc3ccccc3cn2)CC1
InChIKey: ATBDAPSSXMURMK-OAQYLSRUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 413.44, ALogP 4.07, HBA 3, HBD 1, PSA 59.22, QED 0.66
Compound (SMILES): Nc1nccnc1C(=O)N1CCC([C@H](N)Cc2cc(F)c(F)cc2F)CC1
InChIKey: BPGDDGKPEQFUFU-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.39, ALogP 1.9, HBA 5, HBD 2, PSA 98.13, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-QMIVOQANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-QJFGALSTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS(=O)(=O)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: RZPFPVJFFHHVJK-QMIVOQANSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 464.48, ALogP -3.37, HBA 12, HBD 5, PSA 215.16, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(CS[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: KXJZCUXKVOHUTN-FQKPHLNHSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 by stopped flow CO2 hydration assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 432.48, ALogP -2.05, HBA 11, HBD 5, PSA 181.02, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(C[S+]([O-])[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: ZEGZELDRYWOPRH-ZGQBOVLHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 by stopped flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 448.48, ALogP -3.04, HBA 11, HBD 5, PSA 204.08, QED 0.28
Compound (SMILES): Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: YKROIMGVWWTHPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.7, ALogP 3.14, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CN(C)c1cc2c(NC3CCCCC3)ncnc2cn1
InChIKey: BIHNHSWAESOZQF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.37, ALogP 2.84, HBA 5, HBD 1, PSA 53.94, QED 0.93
Compound (SMILES): C[C@H](Nc1ncnc2cnc(N(C)C)cc12)c1ccccc1
InChIKey: UHPWLWZLBWNVGP-LBPRGKRZSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 293.37, ALogP 3.26, HBA 5, HBD 1, PSA 53.94, QED 0.8
Compound (SMILES): CCCC(C)Nc1ncnc2cnc(N(C)C)cc12
InChIKey: ITXSJSUWVPCLHX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 259.36, ALogP 2.69, HBA 5, HBD 1, PSA 53.94, QED 0.89
Compound (SMILES): CN(C)c1cc2c(NC3Cc4ccccc4C3)ncnc2cn1
InChIKey: BZLZDCUXBFCPAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Antagonist activity at rat mGluR1a expressed in CHO cells assessed as inhibition of glutamate-evoked increase in calcium internalization preincubated 5 mins before glutamate challenge
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 305.39, ALogP 2.67, HBA 5, HBD 1, PSA 53.94, QED 0.81
Compound (SMILES): CCCN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: BEUGAPZWQJZYFX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.94, ALogP 4.91, HBA 4, HBD 3, PSA 98.18, QED 0.35
Compound (SMILES): CCN(CC)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NXYGOSJGMZNVSR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 449.94, ALogP 4.91, HBA 4, HBD 3, PSA 98.18, QED 0.35
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCC1
InChIKey: RWNHQNVWRHMYOS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.9, ALogP 4.27, HBA 4, HBD 3, PSA 98.18, QED 0.41
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCC1
InChIKey: PVPAFXOMCGSNCZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Factor 10a
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 447.93, ALogP 4.66, HBA 4, HBD 3, PSA 98.18, QED 0.39
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3cccnc3)CC1)C2
InChIKey: RKANFLRHNLHCOX-QFUCXCTJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.52, ALogP 3.85, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccco3)CC1)C2
InChIKey: AEBAXYGOMZJIJV-ZTNFWEORSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.49, ALogP 4.05, HBA 3, HBD 1, PSA 28.41, QED 0.91
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(F)c(C(F)(F)F)c3)CC1)C2
InChIKey: DXFBFHFUPCDIJH-CNDZOEFASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.51, ALogP 5.61, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3cc(F)cc(C(F)(F)F)c3)CC1)C2
InChIKey: YVFGWBFINQJJPD-CNDZOEFASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 412.51, ALogP 5.61, HBA 2, HBD 1, PSA 15.27, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NC1CCN(Cc3ccc(F)cc3F)CC1)C2
InChIKey: VCOOTZBAKHCZJY-CNDZOEFASA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.51, ALogP 4.73, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: SSXZWAYXQSKEMV-FMIVXFBMSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.29, ALogP 3.89, HBA 1, HBD 0, PSA 17.07, QED 0.57
Compound (SMILES): COc1ccc(C(=O)/C=C/c2ccccn2)cc1
InChIKey: PUUXTLUBRGYYIL-JXMROGBWSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia coli by microtiter plate scintillation counting
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIKey: HPUWDQDUZQWGIJ-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 7800.01 nM (pChEMBL 5.110000133514404)
Descriptors: MW 446.54, ALogP 2.45, HBA 8, HBD 1, PSA 103.91, QED 0.44
Compound (SMILES): CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O
InChIKey: BMZVUMSBUURNOU-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 460.56, ALogP 2.84, HBA 8, HBD 1, PSA 103.91, QED 0.41
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1
InChIKey: UMNUGEIXQBLVCO-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 479.34, ALogP 2.49, HBA 7, HBD 1, PSA 103.91, QED 0.55
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)c1cnccn1
InChIKey: NTJSAWYQEMEWSC-ICSRJNTNSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 4.37 nM (pChEMBL 8.359999656677246)
Descriptors: MW 436.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCc2ccccc21)B(O)O
InChIKey: HLDAUCRRBXUURL-VABKMULXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 436.36
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2c1CCCC2)B(O)O
InChIKey: MZHTUAPXZCUHOQ-GOTSBHOMSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin like activity of human 20S proteasome using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 10 mins followed by substrate addition measured after 1 hr by spectrofluorimetric analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 436.36
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
InChIKey: GXJABQQUPOEUTA-DOTOQJQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 384.25
Compound (SMILES): c1ccc(COc2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: GYDLRVPDXNYOOH-IYBDPMFKSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 295.39, ALogP 2.32, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): CC(C)Oc1cncc(N2C[C@H]3CNC[C@H]3C2)c1.O=C(O)/C=C/C(=O)O
InChIKey: OYALULUKAWLEFE-HPJNZGNTSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 247.34, ALogP 1.52, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ncc(N2C[C@H]3CNC[C@H]3C2)cc1N1CCOCC1
InChIKey: TUWUBUQGFLRRTH-KJSAPPNASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 274.37, ALogP 0.57, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): O=C(O)C(F)(F)F.c1ccc(-c2cncc(N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIKey: YLXVCKPALXOVRF-FAESNJTISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nicotinic acetylcholine receptor in rat brain minus cerebellum membrane
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 265.36, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.9
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChIKey: GRTOGORTSDXSFK-DLLGKBFGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.43, ALogP 3.18, HBA 4, HBD 1, PSA 54.56, QED 0.8
Compound (SMILES): OCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
InChIKey: VQRBHGFKZAPWHE-LTHFBJLESA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 501.48, ALogP -6.93, HBA 15, HBD 11, PSA 251.25, QED 0.14
Compound (SMILES): C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: ZEWFPWKROPWRKE-XUUWZHRGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase assessed as D-glucose release after 30 mins by Glucose B-test
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 177.2, ALogP -2.58, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N21
InChIKey: PIBHCJDPQRCONN-FJYMVOSHSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine epididymis alpha-L-fucosidase assessed as p-nitrophenol release after 30 mins by spectrophotometry
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 203.24, ALogP -2.09, HBA 5, HBD 4, PSA 84.16, QED 0.39
Compound (SMILES): O/N=C/c1ccc(-c2ccc(O)cc2)cc1F
InChIKey: MTXLTZQHMBVGGI-OVCLIPMQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol from human recombinant ERalpha by fluorescence polarization assay
Measurement: IC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 231.23, ALogP 3.01, HBA 3, HBD 2, PSA 52.82, QED 0.47
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccccc1)c1ccc(-c2ccc(O)cc2)cc1F
InChIKey: QSQRGPNATDSYJG-QQSVUBKYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescein-labeled estradiol from human recombinant ERalpha by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.52, ALogP 6.5, HBA 2, HBD 2, PSA 49.33, QED 0.44
Compound (SMILES): CCCC[C@@H]1C[C@H]1[C@@H](N)c1ccc(-c2ccc(O)cc2)cc1F.Cl
InChIKey: UTELHVYQPAXYIC-FOSCJKOFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estradiol from human recombinant ERbeta by fluorescence polarization assay
Measurement: IC50 = 15030 nM (pChEMBL 4.820000171661377)
Descriptors: MW 313.42, ALogP 5.02, HBA 2, HBD 2, PSA 46.25, QED 0.79
Compound (SMILES): CC(C)=CCc1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: WBPLJGAAZCZXSP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 0.308 nM (pChEMBL 9.510000228881836)
Descriptors: MW 526.64, ALogP 5.48, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): C=C(C)/C=C\c1ccc(-c2ccc(C(=O)NCC(C)C)cc2C(=O)O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JFLGQUGULDSYQV-WAYWQWQTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 524.62, ALogP 5.56, HBA 4, HBD 5, PSA 145.37, QED 0.13
Compound (SMILES): CC(C)CNC(=O)c1ccc(-c2ccc(/C=C/CO)cc2C(=O)Nc2ccc(C(=N)N)cc2)c(C(=O)O)c1
InChIKey: RMVFYPMRRGCHJM-ONEGZZNKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 6.62 nM (pChEMBL 8.180000305175781)
Descriptors: MW 514.58, ALogP 3.98, HBA 5, HBD 6, PSA 165.6, QED 0.18
Compound (SMILES): C=CCOc1ccc(Cn2cc(C[C@@H](NS(=O)(=O)c3ccc(OCC#CC)cc3)C(=O)O)c3ccccc32)cc1
InChIKey: WJTLWRHMCRMRAJ-GDLZYMKVSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 558.66, ALogP 4.63, HBA 6, HBD 2, PSA 106.86, QED 0.18
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(Cc3cc(OC)cc(OC)c3)c3ccccc23)C(=O)O)cc1
InChIKey: RQJNXADKPTYING-MUUNZHRXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 562.64, ALogP 4.08, HBA 7, HBD 2, PSA 116.09, QED 0.25
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1C
InChIKey: XSDWSIBQQPTUOF-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 582.67, ALogP 5.06, HBA 5, HBD 4, PSA 93.7, QED 0.24
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCC2=O)c1OC
InChIKey: GKNLPEWXTIMDRO-LBNVMWSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 598.67, ALogP 4.76, HBA 6, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1C
InChIKey: GYMHELIUJKCORO-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 632.75, ALogP 4.87, HBA 6, HBD 4, PSA 110.77, QED 0.23
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1OC
InChIKey: GDPXKICHFRFONP-LITSAYRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 648.75, ALogP 4.57, HBA 7, HBD 4, PSA 120, QED 0.21
Compound (SMILES): CCn1cnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JTMOMHWUYKYKBN-LBNVMWSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: BJAZGJCGTUFTCO-BHBYDHKZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 592.66, ALogP 5.3, HBA 5, HBD 3, PSA 86.6, QED 0.22
Compound (SMILES): CCc1c[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: MHUJDBRPTZFLGV-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.66, ALogP 5.37, HBA 4, HBD 4, PSA 97.46, QED 0.19
Compound (SMILES): CCn1ncc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: JWSLPJZVLFZEJV-LITSAYRRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 593.65, ALogP 4.69, HBA 6, HBD 3, PSA 99.49, QED 0.23
Compound (SMILES): CCn1nnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc21
InChIKey: WJVIKTWKVRMSDW-RPLLCQBOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 594.64, ALogP 4.09, HBA 7, HBD 3, PSA 112.38, QED 0.24
Compound (SMILES): CCc1cn(C)c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LETZXDGOOFGVHV-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 606.69, ALogP 5.38, HBA 5, HBD 3, PSA 86.6, QED 0.21
Compound (SMILES): CCc1coc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: LXQLUGGTPKXSBK-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 593.65, ALogP 5.63, HBA 5, HBD 3, PSA 94.81, QED 0.21
Compound (SMILES): CCc1ccnc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(C(F)(F)F)c3)cc12
InChIKey: YDNCUOPJVVQEMT-MFMCTBQISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 604.67, ALogP 5.43, HBA 5, HBD 3, PSA 94.56, QED 0.21
Compound (SMILES): CCn1c(=O)[nH]c2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNCc3cccc(OC)c3)cc21
InChIKey: RQAUBIXATGJXNE-LBNVMWSVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 571.68, ALogP 2.98, HBA 7, HBD 4, PSA 128.69, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: LQKSXPXJHUCHMO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 646.78, ALogP 5.29, HBA 6, HBD 4, PSA 110.77, QED 0.21
Compound (SMILES): CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cncc(C#N)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: YNNNGZRXTAOFAM-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 576.72, ALogP 2.81, HBA 8, HBD 4, PSA 147.45, QED 0.26
Compound (SMILES): CCn1ccc2c(N3CCCC3=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(OC)c3)cc21
InChIKey: KPCQJMOTOVCVKD-BHDXBOSCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 582.75, ALogP 5.02, HBA 6, HBD 3, PSA 95.83, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: BQIQGKVCYJEMCK-QBCKSJLUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 624.74, ALogP 2.06, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: BIERXFYJHDFLQZ-OSWHCFOWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 624.74, ALogP 1.92, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: NLPFVHSFBAGUCS-ASVWTAOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 400.6 nM (pChEMBL 6.400000095367432)
Descriptors: MW 624.74, ALogP 1.92, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C1
InChIKey: KQYPXJSQDNSMCF-FOLATPDUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 652.8, ALogP 2.54, HBA 6, HBD 6, PSA 183.64, QED 0.14
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: LEKQQUFWURMAGM-DZUOILHNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 79.95 nM (pChEMBL 7.099999904632568)
Descriptors: MW 585.71, ALogP 1.58, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: UBEPHAJMCADHJZ-ZIZDPRJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 585.71, ALogP 1.44, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C=O)C1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: BFEPZXGWESGXTC-DTXPUJKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membrane
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 585.71, ALogP 1.54, HBA 6, HBD 4, PSA 159.06, QED 0.22