lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-NJONLQHESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): CCOC[C@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UJZFSYZNJMWXJO-VWMGCSKSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 590.68, ALogP 4.16, HBA 7, HBD 3, PSA 110.88, QED 0.28
Compound (SMILES): COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: OJCPUZZPOIXSSB-YIOTYYGMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 576.65, ALogP 3.77, HBA 7, HBD 3, PSA 110.88, QED 0.31
Compound (SMILES): COCCOC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F
InChIKey: UFTQHVSGRKPXMV-VVSUHNQASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 620.71, ALogP 3.78, HBA 8, HBD 3, PSA 120.11, QED 0.19
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](N)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: RPVMIXUYCQNVRD-FDOIEUKUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 454.36, ALogP 1.56, HBA 6, HBD 3, PSA 115.64, QED 0.47
Compound (SMILES): CC(C)(C)O[C@H]1C[C@@H]1CN[C@H]1CS(=O)(=O)C[C@@H](Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)[C@@H]1O
InChIKey: RNURIPCMDOBQGW-LBMFQQPPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 3710 nM (pChEMBL 5.429999828338623)
Descriptors: MW 580.56, ALogP 3.39, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): CC(C)(C)c1ccnc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: BXBKECSXPXOHQB-IBZMOEQTSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 601.58, ALogP 4.08, HBA 7, HBD 3, PSA 114.54, QED 0.32
Compound (SMILES): CC(C)(O)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: IWBWMEKXFWHGKV-YWMUFLPLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 602.57, ALogP 3.61, HBA 7, HBD 4, PSA 121.88, QED 0.27
Compound (SMILES): CC(C)(CO)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)c1
InChIKey: RUMOYGYSWPCFLL-WVBUVRCRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 616.6, ALogP 3.66, HBA 7, HBD 4, PSA 121.88, QED 0.25
Compound (SMILES): CC1(C)OCc2ccc(CN[C@H]3CS(=O)(=O)C[C@@H](Cc4cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c4)[C@@H]3O)cc21
InChIKey: OZOLBCYZUXLXMZ-WVBUVRCRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 614.58, ALogP 4.15, HBA 7, HBD 3, PSA 110.88, QED 0.32
Compound (SMILES): Nc1c(F)cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(OC(F)(F)F)c3)[C@H]2O)cc1OC(C(F)(F)F)C(F)(F)F
InChIKey: OCEZDSXYNMWVGV-AZOIQLNYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 628.49, ALogP 4.28, HBA 7, HBD 3, PSA 110.88, QED 0.3
Compound (SMILES): CC(C)(C)Cn1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)cn1
InChIKey: AZZAPLDRNFVCMT-SYNHAJSKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 604.59, ALogP 3.63, HBA 8, HBD 3, PSA 119.47, QED 0.31
Compound (SMILES): CC(C)(C)Cc1cc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c3)[C@@H]2O)no1
InChIKey: JMAIWRCWOGUIRQ-VOWSPCBNSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human recombinant CatD using Mca-GKPILFFRLK(DNP)-dR-NH2 as substrate after 1 hr by fluorescence analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 605.57, ALogP 3.96, HBA 8, HBD 3, PSA 127.68, QED 0.3
Compound (SMILES): CC(=O)c1c(O)c2ccccc2oc1=O
InChIKey: UTZHUXAPJIBIBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.18, ALogP 1.7, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): O=C(O)Cc1ccn(-c2cncc(-n3ncc4ccc(NC5CCCC5)cc43)n2)c1
InChIKey: YQTMYRNBXJDYDN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Competitive inhibition of GST fused human CK2alpha' expressed in Escherichia coli BL21 after 10 mins in presence of ATP
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.46, ALogP 3.59, HBA 7, HBD 2, PSA 97.86, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccccc2n1CC(=O)O
InChIKey: VCLQAHLNTRBSNX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.42, QED 0.51
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2c(F)cccc2n1CC(=O)O
InChIKey: CUNBAWSLGFAXEV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: YMSMSUFAXNUPLK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of [3H]-PGD2 from human DP1 receptor expressed in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2ccc(F)cc2n1CC(=O)O
InChIKey: FIQAQEPQHPAJJF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 388.42, ALogP 3.76, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc([N+](=O)[O-])ccc2n1CC(=O)O
InChIKey: RHDWLMRVAOZBLN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 415.43, ALogP 3.53, HBA 8, HBD 1, PSA 124.56, QED 0.26
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C(F)(F)F)ccc2n1CC(=O)O
InChIKey: UZHHHQVJSCYPJO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.43, ALogP 4.64, HBA 6, HBD 1, PSA 81.42, QED 0.43
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(S(C)(=O)=O)ccc2n1CC(=O)O
InChIKey: YWBPYANLXRRKTL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 448.52, ALogP 3.03, HBA 8, HBD 1, PSA 115.56, QED 0.41
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C(C)=O)ccc2n1CC(=O)O
InChIKey: DDQVZDDZGLJACJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.47, ALogP 3.83, HBA 7, HBD 1, PSA 98.49, QED 0.44
Compound (SMILES): COc1ccc(C(C)=O)cc1CSc1nc2cc(C=O)ccc2n1CC(=O)O
InChIKey: YVVRSTULGBBSJT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 398.44, ALogP 3.44, HBA 7, HBD 1, PSA 98.49, QED 0.35
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: RZHWTUBXTAZZEL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.45, ALogP 4.15, HBA 6, HBD 1, PSA 81.42, QED 0.45
Compound (SMILES): CCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: UZHJIJAZDSBJPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.47, ALogP 4.54, HBA 6, HBD 1, PSA 81.42, QED 0.41
Compound (SMILES): CCCCOc1ccc(C(C)=O)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: VARJKIVVSDZDKA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.5, ALogP 4.93, HBA 6, HBD 1, PSA 81.42, QED 0.28
Compound (SMILES): COc1ccc(C(=O)c2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: IIXKAEWEDOHWGG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.49, ALogP 4.79, HBA 6, HBD 1, PSA 81.42, QED 0.31
Compound (SMILES): CCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: ZPIPOINWYAQODQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 417.46, ALogP 3.31, HBA 6, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CCCCNC(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: PCMUEDIHLGLRQZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by flow cytometric analysis in presence of 50% human plasma
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 445.52, ALogP 4.09, HBA 6, HBD 2, PSA 93.45, QED 0.36
Compound (SMILES): COc1ccc(C(=O)NCc2ccccc2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: IJIRWDLJGHVIOL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 479.53, ALogP 4.49, HBA 6, HBD 2, PSA 93.45, QED 0.34
Compound (SMILES): CCN(CC)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: IUAINRSWZGMCFV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 445.52, ALogP 4.04, HBA 6, HBD 1, PSA 84.66, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(OC)c(CSc2nc3cc(F)ccc3n2CC(=O)O)c1
InChIKey: GNSJEAKEIUXEQQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 507.59, ALogP 5.22, HBA 6, HBD 1, PSA 84.66, QED 0.3
Compound (SMILES): COc1ccc(C(=O)N2CCOCC2)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: CSBBYBLSMFXROG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]-PGD2 from human CRTh2 receptor expressed in HEK293 cells
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 459.5, ALogP 3.03, HBA 7, HBD 1, PSA 93.89, QED 0.54
Compound (SMILES): COc1ccc(C(=O)N2CCc3ccccc32)cc1CSc1nc2cc(F)ccc2n1CC(=O)O
InChIKey: WYTXJLWGOIYXTG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 receptor in human whole blood assessed as inhibition of PGD2-induced eosinophil shape change after 10 mins by flow cytometric analysis in presence of 50% human plasma
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 491.54, ALogP 4.76, HBA 6, HBD 1, PSA 84.66, QED 0.38
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H](CO)C(=O)OC
InChIKey: NZWVESLSBIZISR-VXKWHMMOSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Reporter Gene Assay: The induction of NF-κB in a TLR2-specific reporter gene assay was quantified using HEK-BLUE™ cells as previously described (Wu, W. et al., J. Med. Chem. 2010, 53, 3198-3213). HEK293 cells stably transfected with either human TLR2 or murine TLR2 and alkaline phosphatase (sAP) were obtained from InvivoGen (San Diego, Calif.), and were maintained in HEK-BLUE™ Selection medium containing zeocin and normocin. Stable expression of secreted alkaline phosphatase (sAP) under control of NF-κB promoters is inducible by TLR2 agonists, and extracellular sAP in the supernatant is proportional to NF-κB induction. HEK-Blue cells were incubated at a density of ˜105 cells/mL in a volume of 80 μL/well, in 384-well, flat-bottomed, cell culture-treated microtiter plates until confluency was achieved, and then stimulated with serially-diluted aliquots of compounds for 12 h. sAP was assayed spectrophoto-metrically using an alkaline phosphatase-specific chromogen (present in the HEK-detection medium as supplied by the vendor) at 620 nm. For antagonism assays, HEK-Blue cells were incubated at a density of ˜105 cells/mL in a volume of 80 μL/well and stimulated with either PAM2CS (1 μg/mL) or lipoteichoic acid (1 μg/mL) in the presence of graded concentrations of the test compounds as described for TLR7 previously (Shukla, N. M.; et al., Bioorg. Med. Chem. Lett. 2009, 19, 2211-2214; Shukla, N. M. et al., Bioorg. Med. Chem. 2011, 19, 3801-3811).
Measurement: EC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 600.74, ALogP 4.44, HBA 8, HBD 3, PSA 131.03, QED 0.11
Compound (SMILES): CCCN1CCC(c2ccccc2)CC1
InChIKey: DIXPHRIXQYGPLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN1CCC(c2ccc(Cl)cc2)CC1
InChIKey: VJMHFTWPTBTXRW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 237.77, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCN1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: FFRGZBOVYKMGFL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Displacement of [3H]-Ro 16-6491 from MAO-B receptor in rat cerebral cortex
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 271.33, ALogP 4.29, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CCCN1CCC(c2ccc(N3CCOCC3)cc2)CC1
InChIKey: LAHIGVMDLHPFHD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Displacement of [3H]-Ro 16-6491 from MAO-B receptor in rat cerebral cortex
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 288.44, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.85
Compound (SMILES): CCCN1CCC(c2ccc(OC)cc2)CC1
InChIKey: OWRNMSLOWSHOPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 233.35, ALogP 3.28, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCCOc1ccc(C2CCN(CCC)CC2)cc1
InChIKey: SWWDBQCPSWMYHZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Displacement of [3H]-Ro 16-6491 from MAO-B receptor in rat cerebral cortex
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 275.44, ALogP 4.45, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CCCN1CCN(c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC1
InChIKey: VLEAPBRCZAYLLI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Displacement of [3H]-Ro 16-6491 from MAO-B receptor in rat cerebral cortex
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 352.38, ALogP 2.45, HBA 5, HBD 0, PSA 49.85, QED 0.6
Compound (SMILES): CC(C)Oc1ccc(-c2ccnc(NC(P(=O)(O)O)P(=O)(O)O)c2)cc1
InChIKey: DTXBFSJBRGLOHO-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant N-terminal His6 tagged GGPPS expressed in Escherichia coli BL21 using FPP and [14C]IPP as substrate incubated for 10 mins prior to substrate addition by scintillation counting
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.28, ALogP 2.59, HBA 5, HBD 5, PSA 149.21, QED 0.44
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCC3)cc2)ccn1)P(=O)(O)O
InChIKey: KOTCUKJFDSXHNS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [3H]IPP and GPP as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 414.29, ALogP 2.73, HBA 5, HBD 5, PSA 149.21, QED 0.43
Compound (SMILES): O=P(O)(O)C(Nc1cc(-c2ccc(OC3CCCC3)cc2)ccn1)P(=O)(O)O
InChIKey: ITFGTTSYKBYZIX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant N-terminal-His6 tagged FPPS expressed in Escherichia coli BL21 using [3H]IPP and GPP as substrate measured after 20 mins by liquid scintillation counting
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 428.32, ALogP 3.12, HBA 5, HBD 5, PSA 149.21, QED 0.42
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N2
InChIKey: GCAAWBGPPHFVPO-BLVAWXTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 569.66, ALogP 0.82, HBA 6, HBD 5, PSA 153.86, QED 0.28
Compound (SMILES): Br.N[C@H]1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: OFMRRGXTRGRVSO-LWHRXMGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in HN9.10 cells after 3 hrs by scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 587.68, ALogP 0.73, HBA 7, HBD 6, PSA 188.08, QED 0.18
Compound (SMILES): Br.NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: SVFJEQPYYYYTQB-LWHRXMGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction after 3 mins
Measurement: IC50 = 894.5 nM (pChEMBL 6.050000190734863)
Descriptors: MW 586.69, ALogP 0.13, HBA 7, HBD 6, PSA 193.87, QED 0.17
Compound (SMILES): O=C(CCc1ccccc1)NNc1c(Cl)cncc1Cl
InChIKey: SPGTWQAWMJWXDP-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 310.18, ALogP 3.46, HBA 3, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(CCC1CCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: RLBAFTRGONSHOF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 316.23, ALogP 4.19, HBA 3, HBD 2, PSA 54.02, QED 0.8
Compound (SMILES): O=C(CC1CCCCCC1)NNc1c(Cl)cncc1Cl
InChIKey: WSXOBDFNMARPLU-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 316.23, ALogP 4.19, HBA 3, HBD 2, PSA 54.02, QED 0.65
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4[nH]c5c(c4c3)CCC5CC(=O)O)no2)c1
InChIKey: ODAGRTXRMUHDND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 468.39, ALogP 5.16, HBA 6, HBD 2, PSA 125.03, QED 0.41
Compound (SMILES): N#Cc1cc(OC(F)(F)F)cc(-c2nc(-c3ccc4c(c3)cc3n4CCC3CC(=O)O)no2)c1
InChIKey: HHVPFOZVFPAJBT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity against human S1P1 assessed as accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 468.39, ALogP 5.09, HBA 7, HBD 1, PSA 114.17, QED 0.43
Compound (SMILES): CC(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: OCTRODWZSNQUGG-VWLOTQADSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 643.54, ALogP 5.55, HBA 6, HBD 2, PSA 133.99, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: XYTRSSKMVCVZQA-QFIPXVFZSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 616.48, ALogP 4.01, HBA 6, HBD 3, PSA 160.01, QED 0.28
Compound (SMILES): CNS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LUQRKXJPRPZZOI-QHCPKHFHSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 630.51, ALogP 4.27, HBA 6, HBD 3, PSA 146.02, QED 0.26
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QQSAZMAJLFVCGT-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 644.53, ALogP 4.61, HBA 6, HBD 2, PSA 137.23, QED 0.29
Compound (SMILES): CP(C)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: QPZCYDCQRGXZLP-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 613.43, ALogP 5.61, HBA 5, HBD 2, PSA 116.92, QED 0.26
Compound (SMILES): CC(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: HCVGIQGOPCGGPD-DEOSSOPVSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 579.44, ALogP 5.57, HBA 5, HBD 2, PSA 116.92, QED 0.28
Compound (SMILES): C[C@@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-GYCJOSAFSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): C[C@H](O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1
InChIKey: LXPIKCWBQUZGHG-FYSMJZIKSA-N
Target: Intercellular adhesion molecule (ICAM-1), Integrin alpha-L/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at LFA-1/ICAM-1 in human HuT-78 T-cells assessed as inhibition of cell adhesion after 1 hr by p-nitrophenyl n-acetyl-beta-D-glucosaminide method in presence of 10% human serum
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 581.45, ALogP 5.42, HBA 5, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): O=C1N(c2nnc(N3CCC(N4CCCCC4)CC3)s2)CCN1C1CCCC1
InChIKey: KLQXIWPAVNHWBL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 404.58, ALogP 3.18, HBA 6, HBD 0, PSA 55.81, QED 0.77
Compound (SMILES): O=C1N(c2ccccc2)CCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: OWQZUXOHJOEVBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.59, ALogP 3.83, HBA 6, HBD 0, PSA 55.81, QED 0.74
Compound (SMILES): O=C1CCCCN1c1nnc(N2CCC(N3CCCCC3)CC2)s1
InChIKey: GTDIJQCEVHTETC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 349.5, ALogP 2.51, HBA 6, HBD 0, PSA 52.57, QED 0.84
Compound (SMILES): FC1(F)CCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1
InChIKey: NIJROOKCOFTEPG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human recombinant histamine H3 receptor after 30 mins by scintillation counting
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 357.47, ALogP 2.84, HBA 6, HBD 0, PSA 35.5, QED 0.83
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1C2CC3CC(C2)CC1C3
InChIKey: MEAJMPYJHVKTKS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 340.25, ALogP 3.9, HBA 3, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): O=C(NNc1c(Cl)cncc1Cl)C1C2CC3CC(C2)C(Br)C1C3
InChIKey: USQJUACRNKXLOS-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 419.15, ALogP 4.28, HBA 3, HBD 2, PSA 54.02, QED 0.57
Compound (SMILES): CC12CC3CC(C)(C1)CC(C(=O)NNc1c(Cl)cncc1Cl)(C3)C2
InChIKey: NOCHVNGRKPLDQR-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced IL8 release pretreated for 30 mins before bzATP challenge measured after 30 mins by ELISA
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 368.31, ALogP 4.83, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1
InChIKey: XTNGUQKDFGDXSJ-ZXGKGEBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 444.52, ALogP 2.97, HBA 6, HBD 4, PSA 90.15, QED 0.49
Compound (SMILES): COc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: PCAUEUWLOMHNGF-VLQCVTHLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 358.43, ALogP 1.46, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cccc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: QFTZJLCYYMSCKG-TWGBQZSLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 356.46, ALogP 2.02, HBA 4, HBD 4, PSA 80.92, QED 0.66
Compound (SMILES): OC[C@H]1C[C@@H](c2cccc(Cc3ccc(C4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: ZXMWWEOFNKCIIA-LILXYRQWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 368.47, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: ZKRZVLWZACQQOF-FUOIXIIKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2OC)cc1
InChIKey: ADAINMOCVZQXHL-LDBVRRDLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 402.49, ALogP 1.13, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: RAYPQIFWKYQIKX-HTKBXHQZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 386.49, ALogP 2.03, HBA 5, HBD 4, PSA 90.15, QED 0.61
Compound (SMILES): CCc1ccc(Cc2ccc(OC)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: ZVSKJUCHFDRXDN-LDBVRRDLSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.49, ALogP 1.13, HBA 6, HBD 5, PSA 110.38, QED 0.5
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OODHRJXTEITBEQ-JQGGBATGSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP 2.42, HBA 5, HBD 4, PSA 90.15, QED 0.57
Compound (SMILES): CCOc1ccc(Cc2ccc(CC)cc2)cc1[C@]1(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: XAZOUSZZFSQWHL-REXJZNOJSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.51, ALogP 1.52, HBA 6, HBD 5, PSA 110.38, QED 0.47
Compound (SMILES): CCc1ccc(Cc2ccc(C)c([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: KEUQDWOMTXECKU-GMISPTPDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.49, ALogP 2.33, HBA 4, HBD 4, PSA 80.92, QED 0.65
Compound (SMILES): CCc1ccc(Cc2ccc(C)c([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1
InChIKey: JKLWFGZQDNLBKB-DODNOZFWSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.49, ALogP 1.43, HBA 5, HBD 5, PSA 101.15, QED 0.54
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: WKVPTVMGLXDFTB-OTBWLPETSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.51, ALogP 2.04, HBA 6, HBD 4, PSA 99.38, QED 0.55
Compound (SMILES): CCc1ccc(Cc2cc([C@]3(O)C[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2OC)cc1
InChIKey: YBDASUYOOMCJRA-ASDZUOGYSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO-K1 cells by [14C]AMG uptake assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.51, ALogP 1.14, HBA 7, HBD 5, PSA 119.61, QED 0.45
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1
InChIKey: UUPZYAHONNHULX-CJBSCAABSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Binding affinity to c-IAP1-BIR3 (unknown origin) (124 to 240 residues) expressed in Escherichia coli BL21-Gold (DE3) by surface plasmon resonance assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 576.74, ALogP 3.14, HBA 6, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COC(=O)C1(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: VEBNYMXKXIIGFX-KBXRYBNXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 530.48, ALogP 1.12, HBA 12, HBD 6, PSA 200.28, QED 0.13
Compound (SMILES): COC(=O)C1(O)CC(O)C(O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1
InChIKey: MZNIJRAPCCELQX-HWKANZROSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 58810 nM (pChEMBL 4.230000019073486)
Descriptors: MW 368.34, ALogP -0.56, HBA 9, HBD 5, PSA 153.75, QED 0.27
Compound (SMILES): COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2
InChIKey: YAXTXMBBIHBGPZ-ZBBBDWFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 566.52, ALogP 2.95, HBA 12, HBD 5, PSA 189.28, QED 0.12
Compound (SMILES): CCCCOC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1
InChIKey: QWHMMEKTFNJGTI-GNBMGSNXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 15470 nM (pChEMBL 4.809999942779541)
Descriptors: MW 594.57, ALogP 4.03, HBA 11, HBD 6, PSA 200.28, QED 0.08
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@]2(c3ccc(O)cc3)Oc3cc(O)c4c(c3[C@@]12O)O[C@H](c1ccc(O)cc1)CC4
InChIKey: KVPJDVHJFGPPAB-XOHQIPOJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 542.5, ALogP 3.99, HBA 10, HBD 6, PSA 166.14, QED 0.22
Compound (SMILES): O=C1c2c(O)cc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H]1O
InChIKey: KJXSIXMJHKAJOD-HUUCEWRRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 20270 nM (pChEMBL 4.690000057220459)
Descriptors: MW 320.25, ALogP 0.89, HBA 8, HBD 6, PSA 147.68, QED 0.42
Compound (SMILES): CC(C)CC(=O)OC(C(=O)O)C(C)C
InChIKey: SOJFCTIYHPWXGZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 23320 nM (pChEMBL 4.630000114440918)
Descriptors: MW 202.25, ALogP 1.68, HBA 3, HBD 1, PSA 63.6, QED 0.69
Compound (SMILES): CNC(=O)C(CCc1ccccc1)NC(=O)C(CC(=O)NO)CC(C)C
InChIKey: FQRZOEBSTPAQBJ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain incubated for 20 mins by fluorimetric assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 363.46, ALogP 1.41, HBA 4, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NTVYWMDWZMDGMO-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 534.74, ALogP 2.26, HBA 7, HBD 4, PSA 140.14, QED 0.24
Compound (SMILES): COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: PVZCVLAVJVZPTI-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 549.71, ALogP 0.73, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1cccc(N2CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: MLOLXHMIVVEZPQ-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 549.71, ALogP 0.73, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CC(C)(C)N(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: CCWGAQXMRKCPOK-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: CCWGAQXMRKCPOK-RKSJUUMDSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O.O=C(O)/C=C/C(=O)O
InChIKey: OMNLCEYSIAIWHY-WLHGVMLRSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 875 nM (pChEMBL 6.059999942779541)
Descriptors: MW 577.77, ALogP 1.51, HBA 8, HBD 4, PSA 160.45, QED 0.22
Compound (SMILES): COCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: FYNZPLCEZBFKLK-KHSUFPKSSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 563.74, ALogP 1.12, HBA 8, HBD 4, PSA 160.45, QED 0.23
Compound (SMILES): COCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: UTASKTKHSRWXPN-QWGISHHCSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 549.71, ALogP 1.07, HBA 8, HBD 4, PSA 160.45, QED 0.25
Compound (SMILES): COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: BGFIUTWCDCVZJB-QYOLWLPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 519.69, ALogP 1.1, HBA 7, HBD 4, PSA 151.22, QED 0.32
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: RFXGUINAWHPWCJ-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 489.66, ALogP 1.09, HBA 6, HBD 4, PSA 141.99, QED 0.37
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: HUOATXOBHYGIOC-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 507.65, ALogP 1.23, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O.O=C(O)/C=C/C(=O)O
InChIKey: UCTCHMPKMJRYOA-QWGISHHCSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 503.69, ALogP 1.4, HBA 6, HBD 4, PSA 141.99, QED 0.36
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2Cl)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: ZNYMJZOTYWXNEE-NRYBFVPUSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 524.11, ALogP 1.75, HBA 6, HBD 4, PSA 141.99, QED 0.35
Compound (SMILES): COc1cccc(N2CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1.O=C(O)/C=C/C(=O)O
InChIKey: GTKICQLRMKLTQF-ZOQUUHPPSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.69, ALogP 1.1, HBA 7, HBD 4, PSA 151.22, QED 0.32
Compound (SMILES): CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2cccc(F)c2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O.O=C(O)/C=C/C(=O)O
InChIKey: KBBXDKOBZHNKRR-OFSTUUFMSA-N
Target: Renin (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q6DLS0
Assay: Inhibition of renin in cynomolgus monkey plasma
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 507.65, ALogP 1.23, HBA 6, HBD 4, PSA 141.99, QED 0.35