lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1cnc(N2CCC(C3Cc4cc(C5CCN(S(C)(=O)=O)CC5)ncc4O3)CC2)nc1
InChIKey: ACOOCLBBJBYZLG-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP concentration after 45 mins by Alphascreen analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 471.63, ALogP 2.79, HBA 7, HBD 0, PSA 88.52, QED 0.66
Compound (SMILES): CCc1cnc(N2CCC(C3Cc4cc(-c5ccc(C(=O)N6CC(F)(F)C6)cc5)ccc4O3)CC2)nc1
InChIKey: FOJPWGYUEJZZID-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP concentration after 45 mins by Alphascreen analysis
Measurement: EC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 504.58, ALogP 5.02, HBA 5, HBD 0, PSA 58.56, QED 0.49
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C2CCN(c4ncc(C5CC5)cn4)CC2)C3)CC1
InChIKey: GPHDDBOESAIKHK-HSZRJFAPSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP concentration after 45 mins by Alphascreen analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.62, ALogP 3.02, HBA 7, HBD 0, PSA 88.52, QED 0.65
Compound (SMILES): C[C@@]1(C2CCN(c3ncc(C(F)(F)F)cn3)CC2)Cc2cc(C3=CCN(S(C)(=O)=O)CC3)ncc2O1
InChIKey: ADGJUTULKDDKNB-QHCPKHFHSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP concentration after 45 mins by Alphascreen analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.58, ALogP 3.55, HBA 7, HBD 0, PSA 88.52, QED 0.61
Compound (SMILES): CS(=O)(=O)N1CC=C(c2cc3c(cn2)O[C@@H](C2CCN(c4ncc(C(F)(F)F)cc4F)CC2)C3)CC1
InChIKey: VBOWIIBNJFCQGR-OAQYLSRUSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in MIN6 cells assessed as intracellular cAMP concentration after 45 mins by Alphascreen analysis
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 526.56, ALogP 3.9, HBA 6, HBD 0, PSA 75.63, QED 0.56
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIKey: XGJZRVVCWLCQCJ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in CHO-K1 cells assessed as cAMP level after 1 hr by homogenous time-resolved fluorescence assay
Measurement: EC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 489.5, ALogP 4.17, HBA 8, HBD 1, PSA 100.28, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)(C)F)no4)CC3)c2F)c(F)c1
InChIKey: FMRPIGDLTFIDAK-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in CHO-K1 cells assessed as cAMP level after 1 hr by homogenous time-resolved fluorescence assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.48, ALogP 3.83, HBA 8, HBD 2, PSA 109.07, QED 0.55
Compound (SMILES): CC(C)(F)c1noc(C2CCN(c3ncnc(Nc4ccc(C(N)=O)cc4F)c3F)CC2)n1
InChIKey: RHYMOJWEUNUDFE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at GPR119 expressed in CHO-K1 cells assessed as cAMP level after 1 hr by homogenous time-resolved fluorescence assay
Measurement: EC50 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 461.45, ALogP 3.57, HBA 8, HBD 2, PSA 123.06, QED 0.57
Compound (SMILES): Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1
InChIKey: UWEWDAUOURLDRE-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 480.5, ALogP 2.99, HBA 10, HBD 0, PSA 123.98, QED 0.53
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)CC1
InChIKey: SDGHYCIXEZKBLQ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119
Measurement: Ki = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 448.49, ALogP 2.64, HBA 10, HBD 0, PSA 123.98, QED 0.56
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1
InChIKey: BGLRWXCBFWYRFO-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 456.51, ALogP 2.5, HBA 11, HBD 0, PSA 123.46, QED 0.41
Compound (SMILES): CCc1cnc(N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)nc1
InChIKey: SFWORIUDBFNINU-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119
Measurement: Ki = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 431.48, ALogP 3.54, HBA 8, HBD 0, PSA 103.65, QED 0.59
Compound (SMILES): CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C#N)cc4F)c3C#N)CC2)CC1
InChIKey: SVMYAXGNZKJUKV-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Binding affinity to human GPR119
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 423.45, ALogP 3.67, HBA 7, HBD 0, PSA 104.17, QED 0.73
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChIKey: ULNXAWLQFZMIHX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccnc(N4CCN(C)CC4)c3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: YRODTWDCXBRTDY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: WCKDYPHUXUBMEB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 methyltransferase activity (unknown origin) in PRC2 complex using 3H-SAM as substrate by Scintillation proximity assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 541.7, ALogP 4.31, HBA 7, HBD 2, PSA 99.15, QED 0.34
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: BAVPIUIORBFWSR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated proliferation of human LNCaP cells after 6 days by chemiluminescence analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 513.65, ALogP 3.67, HBA 7, HBD 2, PSA 99.15, QED 0.41
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(C3CC3)cc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: CXHIBWJWKWWABQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2-mediated nuclear H3K27 methylation in human HCC1806 cells after 72 hrs by immunofluorescence analysis
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.48, ALogP 3.73, HBA 4, HBD 2, PSA 79.78, QED 0.71
Compound (SMILES): CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
InChIKey: YTVGSCZIHGRVAV-IYAQLQCNSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to TNF-alpha (unknown origin)
Measurement: Kd = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 514.66, ALogP 4.34, HBA 6, HBD 2, PSA 125.81, QED 0.54
Compound (SMILES): CC(=O)O[C@H]1C[C@H]([C@H](C)CC/C=C(\C)C(=O)O)[C@@]2(C)CC=C3C(=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]34C)[C@]12C
InChIKey: YCWGPALSXRBKTM-FKJOTFDOSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2a in human HuH7 cells
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 512.73, ALogP 6.86, HBA 4, HBD 2, PSA 83.83, QED 0.3
Compound (SMILES): COc1cc(C(F)(F)C(=O)N2CCCC[C@H]2C(=O)OC(CCCc2ccccc2)CCCc2cccnc2)cc(OC)c1OC
InChIKey: NBYCDVVSYOMFMS-XIJSCUBXSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of FKBP12
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 624.73, ALogP 6.54, HBA 7, HBD 0, PSA 87.19, QED 0.18
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: VKVMSKUQTLLUGF-WKSYWPMYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 733.88, ALogP 3.85, HBA 8, HBD 4, PSA 162.49, QED 0.21
Compound (SMILES): CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N[C@H]([C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(F)(F)F)C(C)(C)C)C(=O)C(=O)NC1CC1
InChIKey: VKVMSKUQTLLUGF-UWDMIKRTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 733.88, ALogP 3.85, HBA 8, HBD 4, PSA 162.49, QED 0.21
Compound (SMILES): Cc1cccc(NC(=S)NC2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: ROBFJTHBLVFFRU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.54, ALogP 2.28, HBA 3, HBD 2, PSA 64.68, QED 0.78
Compound (SMILES): Cc1cccc(N/C(=C\[N+](=O)[O-])NC2CCCCN(CC(=O)N3CCCC3)C2=O)c1
InChIKey: GBVMXOSKPULQIA-XMHGGMMESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 415.49, ALogP 2.08, HBA 6, HBD 2, PSA 107.82, QED 0.52
Compound (SMILES): COC(=O)/C(C#N)=C(\Nc1ccc2oc(C)cc2c1)NC1CCCCN(CC(=O)N2CCCC2)C1=O
InChIKey: PIVFNDQNSMRTNC-HIXSDJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 493.56, ALogP 2.65, HBA 8, HBD 2, PSA 127.91, QED 0.34
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(F)cc21
InChIKey: ZYXHFBAQRDHEJZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 360.23, ALogP 3.51, HBA 2, HBD 0, PSA 46.5, QED 0.78
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(C(F)(F)F)cc21
InChIKey: YNELQQJKQGMKNY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 410.24, ALogP 4.39, HBA 2, HBD 0, PSA 46.5, QED 0.7
Compound (SMILES): N#Cc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: ZXFJKUJFFQDHCO-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 367.25, ALogP 3.24, HBA 3, HBD 0, PSA 70.29, QED 0.78
Compound (SMILES): CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=S2c1ccc(Br)cc1
InChIKey: FTHJFVFBNZYSBE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 435.35, ALogP 2.74, HBA 4, HBD 1, PSA 92.67, QED 0.8
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccc(NS(=O)(=O)c3ccccc3)cc21
InChIKey: ZXSXVMOHFUGVOY-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 497.42, ALogP 4.17, HBA 4, HBD 1, PSA 92.67, QED 0.59
Compound (SMILES): O=S1(=O)N=S(c2ccc(Br)cc2)c2ccncc21
InChIKey: UHNMDZJZAUMGNI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 343.23, ALogP 2.77, HBA 3, HBD 0, PSA 59.39, QED 0.8
Compound (SMILES): Cc1ccc(Sc2cc(C)ccc2N2CCNCC2)c(C)c1.Cl
InChIKey: JSQWHKSZJJCLBC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2c(C)cccc2N2CCNCC2)c(C)c1.Cl
InChIKey: IJONBIKCSKCKEI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.48, ALogP 4.17, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCN(C)CC2)c(C)c1.Cl
InChIKey: RLFBHQCZNZAQCK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.48, ALogP 4.21, HBA 3, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCCNCC2)c(C)c1.Cl
InChIKey: HJUJYONTBWEAKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.48, ALogP 4.25, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Oc2ccccc2N2CCNCC2)c(C)c1.Cl
InChIKey: NHOSAEPFSIDHPV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 282.39, ALogP 3.51, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2)c(N2CCNCC2)c1.Cl
InChIKey: DGKFZZQCWFNWRZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: OIMAWSBVYIVFBR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.45, ALogP 3.56, HBA 4, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(Cl)cc2)c(N2CCNCC2)c1.Cl
InChIKey: QFTFRCOFPNGFPT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 318.87, ALogP 4.21, HBA 3, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1ccc(Sc2ccc(F)cc2)c(N2CCNCC2)c1.Cl
InChIKey: MUIUIEFHOZRYHZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 302.42, ALogP 3.69, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccc(C)cc2N2CCNCC2)cc1.Cl
InChIKey: BNICWFRCIZHJEK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: RZJQKGRFQHFVDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 270.4, ALogP 3.25, HBA 3, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: AAOXNOFJAOMEGO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XUMDENDMRHWGGR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.85, ALogP 3.9, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.Fc1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: XJSIHFKFXLFZEG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.39, ALogP 3.39, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: TYKBKDLIAKRVRZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): Cl.FC(F)(F)c1ccc(Sc2ccccc2N2CCNCC2)cc1
InChIKey: YTJNKAUGQNPJTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 338.4, ALogP 4.27, HBA 3, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(Sc2ccccc2N2CCNCC2)cc1.Cl
InChIKey: JBYIRSHDOBNQGW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.51, ALogP 4.54, HBA 3, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: SIKLZAAJSXLXIN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1cccc(Sc2ccccc2N2CCNCC2)c1.Cl
InChIKey: YTAWEBKOATVAHD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: MLLYZTIIRALMMQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 300.43, ALogP 3.26, HBA 4, HBD 1, PSA 24.5, QED 0.94
Compound (SMILES): Cc1ccccc1Sc1ccccc1N1CCNCC1.Cl
InChIKey: FSPHPGLLPWMVAT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 284.43, ALogP 3.56, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): COc1ccc(Sc2ccccc2N2CCNCC2)cc1OC.Cl
InChIKey: QUHLMVHMAHPVMC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 330.45, ALogP 3.26, HBA 5, HBD 1, PSA 33.73, QED 0.91
Compound (SMILES): Cl.Clc1ccc(Sc2ccccc2N2CCNCC2)cc1Cl
InChIKey: JNDJUERZLVTHAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated [3H]5HT uptake in rat synaptosomes by scintillation counting
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 339.29, ALogP 4.55, HBA 3, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccccc2N2CCNCC2)cc1C.Cl
InChIKey: VHKBDODTXKHVJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 using resorufin benzyl ether after 30 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 298.46, ALogP 3.86, HBA 3, HBD 1, PSA 15.27, QED 0.93
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H]1C2.[I-]
InChIKey: PHDHKGLNVSRJCS-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 380.98, ALogP 6.58, HBA 0, HBD 0, PSA 0, QED 0.41
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cc(Cl)cc(Cl)c4)cc3)[C@@H]1C2.[I-]
InChIKey: BJHUNXBWVOEFQS-TUYUPMGOSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.43, ALogP 7.23, HBA 0, HBD 0, PSA 0, QED 0.36
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccoc4)cc3)[C@@H]1C2.[I-]
InChIKey: HWEICWLCJGDWJG-VROPFNGYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 336.5, ALogP 5.52, HBA 1, HBD 0, PSA 13.14, QED 0.52
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccsc4)cc3)[C@@H]1C2.[I-]
InChIKey: PBJPSDBTZCHOLS-VROPFNGYSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL11 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 352.57, ALogP 5.98, HBA 1, HBD 0, PSA 0, QED 0.46
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(F)c4)cc3)[C@@H]1C2.[I-]
InChIKey: FJOYRFNTXRAEQF-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 364.53, ALogP 6.06, HBA 0, HBD 0, PSA 0, QED 0.45
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(C(F)(F)F)c4)cc3)[C@@H]1C2.[I-]
InChIKey: LYLDADBBFSJVIB-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.54, ALogP 6.94, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)[C@@H]1C2.[I-]
InChIKey: GMMRHYCJNNATMS-UKOKCHKQSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.54, ALogP 6.94, HBA 0, HBD 0, PSA 0, QED 0.37
Compound (SMILES): COC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIKey: DJLYKKIXRUFSHJ-DKIIUIKKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 404.57, ALogP 5.71, HBA 2, HBD 0, PSA 26.3, QED 0.35
Compound (SMILES): CC(=O)c1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIKey: LUNWKDKOTHXBHZ-CCQIZPNASA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.58, ALogP 6.13, HBA 1, HBD 0, PSA 17.07, QED 0.33
Compound (SMILES): COc1ccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)cc1OC.[I-]
InChIKey: OLNNENIJWVENKV-UKOKCHKQSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 406.59, ALogP 5.94, HBA 2, HBD 0, PSA 18.46, QED 0.42
Compound (SMILES): Cc1cccc(-c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1.[I-]
InChIKey: WWYAVYCAZONEAW-DKIIUIKKSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 360.57, ALogP 6.23, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc([N+](=O)[O-])c4)cc3)[C@@H]1C2.[I-]
InChIKey: QGEXEJTVSBGIJD-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.54, ALogP 5.83, HBA 2, HBD 0, PSA 43.14, QED 0.27
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(O)c4)cc3)[C@@H]1C2.[I-]
InChIKey: JQMHPWNSQYATGL-XYOGLKKJSA-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 HEK293 cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.54, ALogP 5.63, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(-c4cccc(N)c4)cc3)[C@@H]1C2.[I-]
InChIKey: YZXPXDDHYKXMPI-XYOGLKKJSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.55, ALogP 5.5, HBA 1, HBD 1, PSA 26.02, QED 0.42
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc(O)c2)cc1
InChIKey: INMRANPMJKWGJW-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.5, ALogP 5.48, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc(N)c2)cc1
InChIKey: ZBRHRSJNDLGKPP-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 29.26, QED 0.58
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIKey: XLQSIXAZWAVIRG-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.95, ALogP 6.43, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: DODFQCGVPIJAQJ-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 365.95, ALogP 6.43, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1
InChIKey: GGYSVONICGWRAY-REWPJTCUSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 400.39, ALogP 7.08, HBA 1, HBD 0, PSA 3.24, QED 0.48
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccoc2)cc1
InChIKey: LYQFMJUCEGKGNU-SFTDATJTSA-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 HEK293 cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.46, ALogP 5.37, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccsc2)cc1
InChIKey: QBJVCTUQMUSOQF-SFTDATJTSA-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 HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.53, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3cccc(-c4ccccc4)c3)[C@@H]1C2.[I-]
InChIKey: MZYVKXGFJXOCJV-UKOKCHKQSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.54, ALogP 5.92, HBA 0, HBD 0, PSA 0, QED 0.47
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc(Oc4ccccc4)cc3)[C@@H]1C2.[I-]
InChIKey: BLBXQPMOSRDHRJ-TUYUPMGOSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 362.54, ALogP 6.05, HBA 1, HBD 0, PSA 9.23, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2ccc(C[N+](C)(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc21.[I-]
InChIKey: NGAXIULFAOMSMY-WCRWPNQISA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 373.56, ALogP 5.9, HBA 1, HBD 0, PSA 4.93, QED 0.4
Compound (SMILES): CC1(C)[C@H]2CC=C(C[N+](C)(C)Cc3ccc4oc5ccccc5c4c3)[C@@H]1C2.[I-]
InChIKey: RPUAKMSOYHFDOE-CQERKEQDSA-M
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]-CXCL10 from human CXCR3 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.52, ALogP 6.15, HBA 1, HBD 0, PSA 13.14, QED 0.4
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc2c(c1)Cc1ccccc1-2
InChIKey: QVJJBJLTAASBMH-URXFXBBRSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 343.51, ALogP 5.68, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc2c3ccccc3n(C)c2c1
InChIKey: AYKFDWKEWAPUEU-UGKGYDQZSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 358.53, ALogP 5.76, HBA 2, HBD 0, PSA 8.17, QED 0.54
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc2oc3ccccc3c2c1
InChIKey: GKXAJJBHVDWLLF-RXVVDRJESA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 345.49, ALogP 6.01, HBA 2, HBD 0, PSA 16.38, QED 0.54
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc(F)c2)cc1
InChIKey: LZQAJCOHWUOAEW-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.49, ALogP 5.92, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccccc2F)cc1
InChIKey: OIDGGLMDUTWDSB-UNMCSNQZSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 349.49, ALogP 5.92, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: JQSSOYRLBSUNKQ-GMAHTHKFSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 399.5, ALogP 6.8, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIKey: HOVIXOIAXUTYDI-GOTSBHOMSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 399.5, ALogP 6.8, HBA 1, HBD 0, PSA 3.24, QED 0.5
Compound (SMILES): COC(=O)c1cccc(-c2ccc(CN(C)CC3=CC[C@H]4C[C@@H]3C4(C)C)cc2)c1
InChIKey: PEFGBFJQNYBVEP-ZEQRLZLVSA-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 HEK293 cells
Measurement: Ki > 316.23 nM (pChEMBL 6.5)
Descriptors: MW 389.54, ALogP 5.56, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): COc1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: QGCORDIPOBZNKC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 3.64, HBA 4, HBD 0, PSA 40.58, QED 0.72
Compound (SMILES): Cc1c(Cc2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: VJLJFFFALNWDKB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 471.94, ALogP 5.04, HBA 5, HBD 1, PSA 77.12, QED 0.38
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2cc(F)ccc2n1CC(=O)O
InChIKey: OWSSCBDNRSPVSB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.46, ALogP 4.6, HBA 5, HBD 1, PSA 77.12, QED 0.43
Compound (SMILES): Cc1c(C2=NN(Cc3ccccc3)C(=O)C3CCCCC23)c2cc(F)ccc2n1CC(=O)O
InChIKey: YEUCKJPQRHLXHN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.51, ALogP 4.73, HBA 4, HBD 1, PSA 74.9, QED 0.61
Compound (SMILES): Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: ZBVLHHFFWDGYDK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 405.43, ALogP 3.37, HBA 5, HBD 1, PSA 77.12, QED 0.53
Compound (SMILES): Cc1c(CC2=NN(Cc3ccccc3)C(=O)CC2)c2cc(F)ccc2n1CC(=O)O
InChIKey: RAIPCZDMNHSRRS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 407.45, ALogP 3.89, HBA 4, HBD 1, PSA 74.9, QED 0.67
Compound (SMILES): Cc1c(-c2nn(CCOc3ccc(Cl)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)O
InChIKey: JWMGFDIZFPPEGE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 522.39, ALogP 5.8, HBA 6, HBD 1, PSA 86.35, QED 0.29
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccc(F)cc3)n2)c2cc(F)ccc2n1CC(=O)O
InChIKey: VNMNGGYCMZKHPE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.39, ALogP 3.58, HBA 5, HBD 1, PSA 77.12, QED 0.55
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)O
InChIKey: AUNFSGBNGQTFLQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 423.47, ALogP 4.46, HBA 5, HBD 1, PSA 77.12, QED 0.45
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(N)=O
InChIKey: DEACCKDWGGULGI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.49, ALogP 3.86, HBA 5, HBD 1, PSA 82.91, QED 0.47
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)N(C)C
InChIKey: IWXHWANPQXIDBS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.54, ALogP 4.46, HBA 5, HBD 0, PSA 60.13, QED 0.4
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)N1CCCC1
InChIKey: OAEAZXYOKITOSI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 476.58, ALogP 5, HBA 5, HBD 0, PSA 60.13, QED 0.36
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CC(=O)NS(C)(=O)=O
InChIKey: WLQMNYYNARACKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 500.58, ALogP 3.45, HBA 7, HBD 1, PSA 103.06, QED 0.38
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1-c1nn[nH]n1
InChIKey: PKLKEFVLJVXDEP-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.48, ALogP 3.88, HBA 7, HBD 1, PSA 94.28, QED 0.46
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CCO
InChIKey: VVUUJKSPNFODDT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 409.49, ALogP 4.37, HBA 5, HBD 1, PSA 60.05, QED 0.47
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1C(C)C(=O)O
InChIKey: WNFCPRXLLMTDPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 5.02, HBA 5, HBD 1, PSA 77.12, QED 0.42
Compound (SMILES): Cc1c(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)c2ccccc2n1CCC(=O)O
InChIKey: ARWHFKVLYOLLCT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 4.85, HBA 5, HBD 1, PSA 77.12, QED 0.41
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)O
InChIKey: ZXVKNJSXTQVIIZ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 373.41, ALogP 3.31, HBA 5, HBD 1, PSA 77.12, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(=O)n(Cc3ccccc3)n2)c2cc(Br)ccc2n1CC(=O)O
InChIKey: ZYPOQHXVFDAYBK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from recombinant human CRTH2 receptor expressed in CHO-K1 cells after 30 min by FRET method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.31, ALogP 4.07, HBA 5, HBD 1, PSA 77.12, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2
InChIKey: RCWNBHCZYXWDOV-VSFMGBBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate incubated for 10 mins measured for 30 mins by spectrometric analysis
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 630.78, ALogP 7.27, HBA 7, HBD 3, PSA 130.36, QED 0.18
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nc(C)cs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IBQBCHBBSWVJOQ-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 592.81, ALogP 5.17, HBA 8, HBD 3, PSA 105.6, QED 0.28
Compound (SMILES): C#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: NVMABPBDYKXNKD-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 519.69, ALogP 3.72, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): CC#Cc1cccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)c1
InChIKey: ODTHBEGKDAPUFY-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 533.71, ALogP 4.11, HBA 6, HBD 3, PSA 92.71, QED 0.4
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(-c2nccs2)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IANAVLJQRMMYRG-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 578.78, ALogP 4.86, HBA 8, HBD 3, PSA 105.6, QED 0.3
Compound (SMILES): C#Cc1ccc(C[C@H](NC(=O)COC)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1
InChIKey: FUDKQBKYDLVSHY-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human HEK293 cells expressing APP Swedish mutant assessed as inhibition of amyloid beta 40 production after overnight incubation by sandwich ELISA
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 519.69, ALogP 3.72, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): COCC(=O)N[C@@H](Cc1cccc(-c2nccs2)c1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: IVHJMOJHRRFXHT-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 596.77, ALogP 5, HBA 8, HBD 3, PSA 105.6, QED 0.29
Compound (SMILES): COCC(=O)N[C@@H](Cc1ccc(F)c(-c2nccs2)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: XSFWBOOLWAKDFI-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 using Glu-Ile-Asp-Leu-Met-Val-Leu-Asp as substrate incubated for 60 mins prior to substrate addition measured after 60 mins by FRET assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 596.77, ALogP 5, HBA 8, HBD 3, PSA 105.6, QED 0.29