lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccc(O)c([N+](=O)[O-])c1)C1CC=CC21
InChIKey: GQCJWYDFODGKMZ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.35, ALogP 3.83, HBA 5, HBD 3, PSA 112.7, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(O)c(O)c1
InChIKey: CUEWOYAEVHHUTJ-XVNBXDOJSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): O=C(O)c1cccc2c1NC(c1cccc(Br)c1)C1CC=CC21
InChIKey: VXYQVSHWFNVJAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 370.25, ALogP 4.97, HBA 2, HBD 2, PSA 49.33, QED 0.73
Compound (SMILES): O=C(O)C1Nc2ccc(Cl)cc2C2C=CCC12
InChIKey: XQVYWCCDLAHPNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 249.7, ALogP 2.88, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
InChIKey: JOZNTJPBSFTJGV-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 299.36, ALogP 3.55, HBA 6, HBD 4, PSA 91.4, QED 0.44
Compound (SMILES): Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)o1
InChIKey: XGFCWODMRSKYBM-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 361.4, ALogP 3.4, HBA 6, HBD 2, PSA 90.98, QED 0.64
Compound (SMILES): Cn1c(=O)c(C(=O)Nc2ccncc2)c(O)c2ccccc21
InChIKey: CBGWCLUHHSTLLQ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 1.89, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)NC3=O)o2)cc1
InChIKey: YFJDSQQSNYMVOP-MDWZMJQESA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 345.4, ALogP 3.22, HBA 6, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): O=c1c([N+](=O)[O-])c(Cl)c2ccccc2n1Cc1ccccc1
InChIKey: LPQZIJMSKXXKMU-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 314.73, ALogP 3.61, HBA 4, HBD 0, PSA 65.14, QED 0.55
Compound (SMILES): O=C(O)c1cccc2c1NC(c1ccccc1F)C1CC=CC21
InChIKey: HNGWMZYTSLWJBN-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 309.34, ALogP 4.35, HBA 2, HBD 2, PSA 49.33, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)c1ccc(NC(=O)c2cccs2)cc1
InChIKey: CXQWHHBXWSSEMB-MDZDMXLPSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.37, ALogP 4.49, HBA 4, HBD 1, PSA 59.31, QED 0.56
Compound (SMILES): COc1cccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(O)cc3)C2=O)c1
InChIKey: XZEKMADIXHRQMG-SFQUDFHCSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 414.51, ALogP 3.63, HBA 6, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CNC(=O)Oc1c(Br)cc2sc(=O)oc2c1Br
InChIKey: CBMKMDVBNRIOAA-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 383.02, ALogP 3.1, HBA 5, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
InChIKey: LWFHKGBDMPFXCS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 417.38, ALogP 3.35, HBA 6, HBD 2, PSA 129.85, QED 0.28
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(O)c3ncccc23)cc1
InChIKey: OCXFJDVCUIFSSJ-RGVLZGJSSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in native refolded rhodanese-mediated thiocyanate production by micro plate reader analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 321.34, ALogP 2.71, HBA 5, HBD 2, PSA 83.81, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc[nH]c2n1)c1ncc(F)cn1
InChIKey: QHXBWJSQXSYAGG-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 V617F mutant in human UKE1 cells assessed as inhibition of STAT5 phosphorylation after 1 hr by Western blotting analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C)c2n1)c1ncc(F)cn1
InChIKey: IGCWHAZMGYJLQW-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 367.39, ALogP 2.55, HBA 9, HBD 2, PSA 98.37, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1
InChIKey: MXIBMXWJAOYHPZ-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.43, ALogP 3.35, HBA 9, HBD 2, PSA 98.37, QED 0.52
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cn[nH]c2n1)c1ncc(F)cn1
InChIKey: MLPFLKLPZSACMH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.35, ALogP 1.93, HBA 9, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cnn(C)c2n1)c1ncc(F)cn1
InChIKey: LGZHHNWKOWOUKT-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 368.38, ALogP 1.94, HBA 10, HBD 2, PSA 111.26, QED 0.55
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2[nH]ccc2n1)c1ncc(F)cn1
InChIKey: OUALHPDZWRDTBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 353.37, ALogP 2.54, HBA 8, HBD 3, PSA 109.23, QED 0.51
Compound (SMILES): Cc1csc2c(Nc3cn(C)cn3)nc(N[C@@H](C)c3ncc(F)cn3)nc12
InChIKey: DVWTWOHVDUVPJV-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 384.44, ALogP 3.58, HBA 9, HBD 2, PSA 93.44, QED 0.54
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccccc2n1)c1ncc(F)cn1
InChIKey: ICKCIQUITBJRKI-NSHDSACASA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.39, ALogP 3.21, HBA 8, HBD 2, PSA 93.44, QED 0.56
Compound (SMILES): COc1ccc2nc(NC(C)c3ncc(F)cn3)nc(Nc3cn(C)cn3)c2c1
InChIKey: SMHWNMNBXBTYPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.41, ALogP 3.22, HBA 9, HBD 2, PSA 102.67, QED 0.51
Compound (SMILES): COc1ccc2c(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cn3)nc2c1
InChIKey: XIUNXTXIMGZQFU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 394.41, ALogP 3.22, HBA 9, HBD 2, PSA 102.67, QED 0.51
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2cccnc2n1)c1ncc(F)cn1
InChIKey: DFOVHOILEQUUQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc(F)cnc2n1)c1ncc(F)cn1
InChIKey: HWMRIZDUVJSJGB-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 383.37, ALogP 2.74, HBA 9, HBD 2, PSA 106.33, QED 0.54
Compound (SMILES): CC(Nc1nc(Nc2cn(C)cn2)c2ccc(Cl)nc2n1)c1ncc(F)cn1
InChIKey: KKRWFGBMTXVZCB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 399.82, ALogP 3.26, HBA 9, HBD 2, PSA 106.33, QED 0.49
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2nccnc2n1)c1ncc(F)cn1
InChIKey: RLQNKAIBGWNMOO-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 366.36, ALogP 2, HBA 10, HBD 2, PSA 119.22, QED 0.55
Compound (SMILES): C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccncc2n1)c1ncc(F)cn1
InChIKey: CDGIMSOONKIVTM-JTQLQIEISA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of Jak2 (unknown origin)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.38, ALogP 2.6, HBA 9, HBD 2, PSA 106.33, QED 0.56
Compound (SMILES): O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: GXWFDGFJGOZXQP-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 376.37, ALogP 3.51, HBA 5, HBD 3, PSA 113.37, QED 0.48
Compound (SMILES): CC(=O)c1cc2c(cc1NC(=O)c1ccccc1Br)OCCO2
InChIKey: KYUGNTXCPHZVNJ-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 376.21, ALogP 3.68, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1cc(/C=C2/C(=N)N3N=C(CC(C)C)SC3=NC2=O)ccc1OC(=O)c1ccc(F)cc1
InChIKey: COOCSPBMPYAJRR-XSBGCYDXSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 480.52, ALogP 4.72, HBA 7, HBD 1, PSA 104.41, QED 0.36
Compound (SMILES): Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
InChIKey: KLRKJVZGVZOVTI-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expressed in Escherichia coli DH5alpha cells and Escherichia coli GroES expressed in Escherichia coli BL21(DE3) cells assessed as reduction in pig heart native refolded MDH-mediated NADH production by micro plate reader analysis
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 327.43, ALogP 3.76, HBA 6, HBD 1, PSA 68.87, QED 0.57
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)cc(F)c3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: GQXQRBDIIIITDT-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 594.92, ALogP 7.86, HBA 4, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3cc(F)ccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: CLGKMSSPTGEPGJ-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 576.93, ALogP 7.72, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VOCAUMUELJMEHG-HHHXNRCGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 558.94, ALogP 7.59, HBA 4, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1sc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)nc1C(F)(F)F
InChIKey: VXVXUOCSXHINSV-XMMPIXPASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 607.95, ALogP 8.49, HBA 5, HBD 1, PSA 47.04, QED 0.19
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)cs2)c2ccc(Cl)cn2)c1
InChIKey: CEQKVTUACFLLOZ-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 593.93, ALogP 8.18, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIKey: DSQLWHFBRNOPIP-HHHXNRCGSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 580.02, ALogP 8.04, HBA 5, HBD 1, PSA 47.04, QED 0.2
Compound (SMILES): Fc1cc(OC(F)(F)C(F)F)cc([C@@](Cc2ccccc2)(Nc2nc(C(F)(F)F)c(Br)s2)c2ccc(Cl)cn2)c1
InChIKey: PIRBVHZKYOUJCV-HSZRJFAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using benzyloxyresorufin as substrate
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 672.82, ALogP 8.95, HBA 5, HBD 1, PSA 47.04, QED 0.18
Compound (SMILES): Cc1nc(N[C@](Cc2ccccc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: OZMNGIYROHCDQU-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 553.98, ALogP 7.78, HBA 5, HBD 1, PSA 47.04, QED 0.21
Compound (SMILES): c1ccc2c(c1)c(OCC1CCCCC1)nn2CC1CCCCC1
InChIKey: AVHMZIMFLFDTIN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.48, ALogP 5.58, HBA 3, HBD 0, PSA 27.05, QED 0.72
Compound (SMILES): c1ccc(COc2nn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: LSHSFAITCUQCLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.39, ALogP 4.66, HBA 3, HBD 0, PSA 27.05, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccccc23)cc1
InChIKey: CTXLHWVBEFYFSI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 381.52, ALogP 4.74, HBA 5, HBD 0, PSA 39.52, QED 0.54
Compound (SMILES): COc1ccc(COc2nn(Cc3ccc(OC)cc3)c3ccccc23)cc1
InChIKey: GSTMDKTUYLEMNX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 4.68, HBA 5, HBD 0, PSA 45.51, QED 0.47
Compound (SMILES): CC(C)N(CCn1nc(OCc2cccc3ccccc23)c2ccccc21)C(C)C
InChIKey: VPCGQGULMIQIPB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.55, ALogP 5.89, HBA 4, HBD 0, PSA 30.29, QED 0.37
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCC4)c4ccccc34)cccc2c1
InChIKey: CPGYXRHSZAOFEZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 371.48, ALogP 4.86, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): c1ccc2c(COc3nn(CCN4CCCCC4)c4ccccc34)cccc2c1
InChIKey: JUBZXUXHZDJSBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): c1ccc2c(COc3nn(Cc4cccc5ccccc45)c4ccccc34)cccc2c1
InChIKey: OFOSJBGHHQNQQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 6.97, HBA 3, HBD 0, PSA 27.05, QED 0.3
Compound (SMILES): c1ccc2cc(COc3nn(CCN4CCCCC4)c4ccccc34)ccc2c1
InChIKey: XGSMKAMHMWHCFH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 385.51, ALogP 5.25, HBA 4, HBD 0, PSA 30.29, QED 0.45
Compound (SMILES): CCCCCOc1nn(CCCCC)c2ccc([N+](=O)[O-])cc12
InChIKey: BYEHLGQTZYKVFJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.41, ALogP 4.7, HBA 5, HBD 0, PSA 70.19, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCC1CCCCC1)nn2Cc1ccccc1
InChIKey: VLMJWSVJQMZYSE-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.95, HBA 5, HBD 0, PSA 70.19, QED 0.46
Compound (SMILES): CCCCCn1nc(OCc2ccc(OC)cc2)c2cc([N+](=O)[O-])ccc21
InChIKey: FZCLGOSOJHUUST-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.42, ALogP 4.72, HBA 6, HBD 0, PSA 79.42, QED 0.31
Compound (SMILES): COc1ccc(COc2nn(CCN(C(C)C)C(C)C)c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: CGOZSABHBLOFQK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 426.52, ALogP 4.65, HBA 7, HBD 0, PSA 82.66, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: WIAPWRWFWPMXNO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.48, ALogP 4.77, HBA 6, HBD 0, PSA 73.43, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1cccc3ccccc13)nn2Cc1cccc2ccccc12
InChIKey: XXEKUHPLQBJSJY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): CCCCCn1nc(OCc2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21
InChIKey: NVAPCERQXKPLTK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.46, ALogP 5.87, HBA 5, HBD 0, PSA 70.19, QED 0.21
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: MSONOJVDYMPNLV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 430.51, ALogP 5.16, HBA 6, HBD 0, PSA 73.43, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCOCC1
InChIKey: UPOOBDMZXYSRQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.48, ALogP 4.01, HBA 7, HBD 0, PSA 82.66, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccccc1
InChIKey: QTJUKEFFXJKADG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.45, ALogP 5.73, HBA 5, HBD 0, PSA 70.19, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2Cc1ccc2ccccc2c1
InChIKey: JBWCNAHZWJPFEN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.51, ALogP 6.88, HBA 5, HBD 0, PSA 70.19, QED 0.2
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccccc1)nn2Cc1ccccc1
InChIKey: XBGJISBWJWTPLH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 4.25, HBA 4, HBD 1, PSA 53.07, QED 0.56
Compound (SMILES): Nc1ccc2c(c1)c(OCc1cccc3ccccc13)nn2CCN1CCCC1
InChIKey: INOMZYFNGDZFSD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 386.5, ALogP 4.45, HBA 5, HBD 1, PSA 56.31, QED 0.5
Compound (SMILES): Nc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: BOMFDVKNDSZEQA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 400.53, ALogP 4.84, HBA 5, HBD 1, PSA 56.31, QED 0.47
Compound (SMILES): Brc1ccc2c(c1)c(OCc1ccc3ccccc3c1)nn2CCN1CCCCC1
InChIKey: DCVSYKUPUXBFAS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine as substrate by Ellman's method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 464.41, ALogP 6.02, HBA 4, HBD 0, PSA 30.29, QED 0.35
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O
InChIKey: MLRLLSRGLQXHLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 316.57, ALogP 0.88, HBA 3, HBD 5, PSA 135.29, QED 0.52
Compound (SMILES): NC(Cc1ccc(Cl)c(Cl)c1)(P(=O)(O)O)P(=O)(O)O
InChIKey: RMSYQFMJHXZAPA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase G140S mutant expressed in Escherichia coli using [32P]-labeled U5B/U5A DNA as substrate assessed as inhibition of 3'-processing reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 350.03, ALogP 1.5, HBA 3, HBD 5, PSA 141.08, QED 0.52
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: CBDIRNGRAGDRQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mn2+
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.02, ALogP 2.22, HBA 2, HBD 4, PSA 115.06, QED 0.63
Compound (SMILES): O=P(O)(O)C(Cc1ccc(Cl)c(Cl)c1)(Cc1ccc(Cl)c(Cl)c1)P(=O)(O)O
InChIKey: HHRAQYLQCIWYSQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase expressed in Escherichia coli using [32P]-labeled U5B-2/U5A DNA as substrate assessed as inhibition of strand transfer reaction after 2 hrs by PAGE analysis in presence of Mg2+
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.03, ALogP 5.14, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCOCc1ccccc1
InChIKey: FNZKARJUSMDEAM-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 432.52, ALogP 4.51, HBA 7, HBD 1, PSA 92.26, QED 0.31
Compound (SMILES): CCCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)(C)O
InChIKey: GLQTVAWDQNPURO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 384.48, ALogP 3.46, HBA 7, HBD 2, PSA 103.26, QED 0.48
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CC(C)O
InChIKey: MUXBNOKWIARUJW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1C[C@H](C)O
InChIKey: MUXBNOKWIARUJW-NSHDSACASA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1C[C@@H](C)O
InChIKey: MUXBNOKWIARUJW-LLVKDONJSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 356.43, ALogP 2.68, HBA 7, HBD 2, PSA 103.26, QED 0.66
Compound (SMILES): CCCCc1nc2c(N)nc3cc(C(=O)OC)ccc3c2n1CCO
InChIKey: STKCEXWJBRFRKU-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR-7 expressed in HEK293 cells after 24 hrs by SEAP reporter gene assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 342.4, ALogP 2.29, HBA 7, HBD 2, PSA 103.26, QED 0.67
Compound (SMILES): Fc1cc(C(F)(F)F)cc([C@@](Cc2ccccc2)(Nc2nc3c(s2)CCC3)c2ccc(Cl)cn2)c1
InChIKey: JAZYOEMGSRNDNO-RUZDIDTESA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.98, ALogP 7.44, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): Cc1nc(N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: ZRVUPIGBFQSZNY-XMMPIXPASA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 505.97, ALogP 7.56, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3c(s2)CCCC3)c2ccc(Cl)cn2)c1
InChIKey: PQVJKJVNAQMFDJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 532.01, ALogP 7.83, HBA 4, HBD 1, PSA 37.81, QED 0.26
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccccc3s2)c2ccc(Cl)cn2)c1
InChIKey: YHFVLXHBRRAOAD-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 527.97, ALogP 8.1, HBA 4, HBD 1, PSA 37.81, QED 0.23
Compound (SMILES): Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccccc3[nH]2)c2ccc(Cl)cn2)c1
InChIKey: VINIGNOYIVRCAW-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.92, ALogP 7.37, HBA 3, HBD 2, PSA 53.6, QED 0.23
Compound (SMILES): Cc1nc(NC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)sc1C
InChIKey: ZRVUPIGBFQSZNY-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human recombinant CETP using [3H]-CE/HDL by scintillation proximity assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 505.97, ALogP 7.56, HBA 4, HBD 1, PSA 37.81, QED 0.27
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: VESIZEHRTSYJCR-MOGJOVFKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 445.97, ALogP 0.45, HBA 6, HBD 3, PSA 129.8, QED 0.6
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: QXKRAIWKLDYDPG-MOGJOVFKSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 413.97, ALogP 1.77, HBA 5, HBD 3, PSA 95.66, QED 0.68
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: ORGCLDPWGSBROP-MOGJOVFKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 397.9, ALogP 1.05, HBA 5, HBD 3, PSA 104.89, QED 0.69
Compound (SMILES): CN1CCN(C(=O)[C@H](O)C(C)(C)C)[C@H](C(=O)NCc2cc(Cl)ccc2CN)C1.O=C(O)C(F)(F)F
InChIKey: DBDZCBIKQYMAAM-QJHJCNPRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 410.95, ALogP 0.96, HBA 5, HBD 3, PSA 98.9, QED 0.67
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PDBOBCQOPOZLQD-MOGJOVFKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 396.92, ALogP 0.62, HBA 5, HBD 4, PSA 107.69, QED 0.58
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: PKTDEQPNXIJLLT-QJHJCNPRSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of factor 7a (unknown origin)
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 395.93, ALogP 2.2, HBA 4, HBD 3, PSA 95.66, QED 0.71
Compound (SMILES): CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN.O=C(O)C(F)(F)F
InChIKey: KAIIRVGDODTOSQ-MOGJOVFKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of factor 9a (unknown origin)
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 381.9, ALogP 1.81, HBA 4, HBD 3, PSA 95.66, QED 0.72
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)N1CCC(Oc2ccc(-c3nn[nH]n3)cc2)CC1
InChIKey: YPXHRVREWGTCMZ-UXHICEINSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 404.47, ALogP 2.98, HBA 5, HBD 2, PSA 96.03, QED 0.68
Compound (SMILES): O=C(O)c1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: VYIHTZCGBYAQRV-MJGOQNOKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 414.89, ALogP 4.15, HBA 3, HBD 2, PSA 78.87, QED 0.77
Compound (SMILES): O=C(O)Cc1ccc(OC2CCN(C(=O)N[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: ZLXWJSDMTQSYFT-QUCCMNQESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat recombinant soluble epoxide hydrolase after 1 hr by fluorescence assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 428.92, ALogP 4.08, HBA 3, HBD 2, PSA 78.87, QED 0.73
Compound (SMILES): COc1cc(C(O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: PEXVMHLARUAHNC-KAJCPDDVSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 364.25, ALogP 0.37, HBA 8, HBD 5, PSA 193.45, QED 0.24
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(OCC(=O)O)cc1)C(=O)O
InChIKey: BGOFVWMHMQISHB-NKUHCKNESA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Agonist activity against rat mGlu4 R60A mutant
Measurement: EC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 347.26, ALogP 0.21, HBA 6, HBD 5, PSA 167.38, QED 0.39
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2C)CCO4)c1
InChIKey: DLRIIBCMCAFNRE-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 467.57, ALogP 4.51, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(CC)CC)CCO4)c1
InChIKey: DUTQQQQGZMCEIA-DHZHZOJOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 441.54, ALogP 3.98, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCCC2)CCO4)c1
InChIKey: CBDFEHZTEPLMIJ-JXMROGBWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 1, PSA 70.59, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCN(C)CC2)CCO4)c1
InChIKey: WMXPSZOEUWJJHU-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 468.56, ALogP 2.88, HBA 7, HBD 1, PSA 73.83, QED 0.46
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN(C)C)CCO4)c1
InChIKey: JFSSINHNDHIGOR-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 413.48, ALogP 3.2, HBA 6, HBD 1, PSA 70.59, QED 0.51
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCOCC2)CCO4)c1
InChIKey: LKWYXKBTCVQGAD-QPJJXVBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 455.52, ALogP 2.97, HBA 7, HBD 1, PSA 79.82, QED 0.47
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCCC2)CCO4)c1
InChIKey: MPZQGVLXKADGSM-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.52, ALogP 3.73, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCC(C)CC2)CCO4)c1
InChIKey: OWUREEFSSOCYKL-VMPITWQZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of EGFR in human KB cells incubated for 1 hr prior to EGF challenge measured after 6 mins by ELISA
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 467.57, ALogP 4.37, HBA 6, HBD 1, PSA 70.59, QED 0.44
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-QSCLJHCWSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC[C@@H](CC[C@H](CC)NC(=O)[C@@H](NC(=O)N(C)Cc1csc(C(C)C)n1)C(C)C)NC(=O)OCc1cncs1
InChIKey: RXURCMJQURPYAA-JTAQYXEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 580.82, ALogP 5.27, HBA 8, HBD 3, PSA 125.55, QED 0.26
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](CC[C@@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: ABUAEJMNHRQEPP-NGCAANIMSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 704.96, ALogP 6.93, HBA 8, HBD 3, PSA 125.55, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N(CCCCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: HOCVGRINDQNQSX-XIFFEERXSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 704.96, ALogP 7.54, HBA 8, HBD 1, PSA 107.97, QED 0.11
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)C(C)C)cs1
InChIKey: BVNBEUVSHPWWQG-PPTMTGTBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 690.94, ALogP 6.85, HBA 8, HBD 2, PSA 116.76, QED 0.13
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CCN(Cc2ccccc2)C(=O)OCc2cncs2)Cc2ccccc2)cs1
InChIKey: BIJHYGNWGXBYFX-LDNVYYCDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 762.01, ALogP 5.91, HBA 10, HBD 2, PSA 129.23, QED 0.13
Compound (SMILES): CC(C)CN(CC[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)C(=O)[C@H](CCN1CCOCC1)NC(=O)N(C)Cc1csc(C(C)C)n1
InChIKey: AUEWZJYNVLYDFR-PPTMTGTBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 728, ALogP 5.37, HBA 10, HBD 2, PSA 129.23, QED 0.18
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: KJFJLGNTFRFOMY-CHQNGUEUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 676.91, ALogP 6.15, HBA 8, HBD 3, PSA 125.55, QED 0.14
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CN(Cc2ccccc2)C(=O)OCc2cncs2)cs1
InChIKey: HPCUDPZRFYSGPP-AEHIRBQFSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV-1 protease
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 747.99, ALogP 5.52, HBA 10, HBD 2, PSA 129.23, QED 0.14