lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(CCc1cc2ccccc2cn1)Cc1ccc(-c2nnn[nH]2)cc1
InChIKey: KPDBGOIVTOJGHM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505, ALogP 4.5, HBA 6, HBD 1, PSA 104.73, QED 0.33
Compound (SMILES): CC(C)(C)c1nc(CCN(Cc2ccc(-c3nnn[nH]3)cc2)S(=O)(=O)c2ccc(Cl)cc2)no1
InChIKey: YJECYSDSZACOLI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 502, ALogP 3.63, HBA 8, HBD 1, PSA 130.76, QED 0.39
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)c(F)c1)Cc1ccccn1
InChIKey: BMXUFHORTLVLCV-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 458.91, ALogP 3.45, HBA 6, HBD 1, PSA 104.73, QED 0.45
Compound (SMILES): O=C(NC1CCCCNC1)c1ccccc1-c1nc(Cl)cs1
InChIKey: LRQYTMVBDLXFTR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.86, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.9
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(F)c1
InChIKey: FLGPCPUKBSWXEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccc(F)cc1
InChIKey: SYRWNWWFCHXBKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.39, ALogP 3.22, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1ccccc1Cl
InChIKey: UBSCQJXIXMLRBB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1
InChIKey: HGCIAEDEQLOQDG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 328.84, ALogP 3.74, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): COc1ccc(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: FTTHKELRMOFODV-QMMMGPOBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.35, ALogP 3.08, HBA 7, HBD 1, PSA 81.93, QED 0.87
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn([C@@H](C)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: VAHUPXXWRCYHIY-VIFPVBQESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 383.37, ALogP 3.47, HBA 7, HBD 1, PSA 81.93, QED 0.82
Compound (SMILES): COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC)cc2Cl)c1=O
InChIKey: WCBRMLZBDAHZFP-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 399.28, ALogP 3.6, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): COC[C@H](C1CC1)n1nc(C)nc(Nc2c(Cl)cc(OC(F)F)cc2Cl)c1=O
InChIKey: IRCQMVXFHDBQES-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 435.26, ALogP 4.2, HBA 7, HBD 1, PSA 78.27, QED 0.67
Compound (SMILES): COC[C@H](C1CC1)n1nc(C)nc(Nc2ccc(OC)nc2C(F)(F)F)c1=O
InChIKey: YFXUIKYIQHGCCE-GFCCVEGCSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 399.37, ALogP 2.71, HBA 8, HBD 1, PSA 91.16, QED 0.77
Compound (SMILES): CC(C)=CCc1c([C@H]2CCc3ccc(O)cc3O2)cc(O)c(O)c1CC=C(C)C
InChIKey: AOUGZVKCLQLQNU-HSZRJFAPSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of [3H]17-beta-estradiol from human recombinant full length ERbeta
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 394.51, ALogP 5.89, HBA 4, HBD 3, PSA 69.92, QED 0.44
Compound (SMILES): S=c1oc(Cc2cccc3ccccc23)nn1CN1CCCCC1
InChIKey: FEWORJPYSOAZJK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-DOPA measured after 10 mins
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.46, ALogP 4.39, HBA 5, HBD 0, PSA 34.2, QED 0.66
Compound (SMILES): S=c1oc(Cc2cccc3ccccc23)nn1CN1CCOCC1
InChIKey: FBVXJRXRICMUOE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-DOPA measured after 10 mins
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.44, ALogP 3.24, HBA 6, HBD 0, PSA 43.43, QED 0.68
Compound (SMILES): S=c1oc(Cc2cccc3ccccc23)nn1CN1CCCC1
InChIKey: NIUBQISYAKPDDW-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-DOPA measured after 10 mins
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 325.44, ALogP 4, HBA 5, HBD 0, PSA 34.2, QED 0.68
Compound (SMILES): CN1CCN(Cn2nc(Cc3cccc4ccccc34)oc2=S)CC1
InChIKey: GKEYANXOEJSFQJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-DOPA measured after 10 mins
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 354.48, ALogP 3.15, HBA 6, HBD 0, PSA 37.44, QED 0.67
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)cc(F)c2[nH]1
InChIKey: ZGHWZJADHSMRFR-GDBMZVCRSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 386.81, ALogP 3.87, HBA 2, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)ncc2[nH]1
InChIKey: POYVQNQWKOBEBL-ZIAGYGMSSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 369.81, ALogP 3.13, HBA 3, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: HMEJFKBSLZUVMF-GHMZBOCLSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.29, ALogP 4.45, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): O=C(O)C[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2cc(Cl)sc2[nH]1
InChIKey: COVRGMXLINYFFZ-STQMWFEESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.85, ALogP 3.8, HBA 3, HBD 3, PSA 82.19, QED 0.65
Compound (SMILES): O=C(O)C[C@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: HMEJFKBSLZUVMF-QWRGUYRKSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 409.29, ALogP 4.45, HBA 3, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): CC(C)[C@H]1C(=O)c2[nH]ncc2[C@@H](C(C)C)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: OPEFYDWQQPVVGM-SJORKVTESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 429.46, ALogP 4.04, HBA 4, HBD 1, PSA 83.13, QED 0.8
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1C1CC1
InChIKey: XBZGUMRHZRKIKL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 425.43, ALogP 3.55, HBA 4, HBD 1, PSA 83.13, QED 0.81
Compound (SMILES): COC[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FQLKSOWAKJHXNY-GOEBONIOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 429.42, ALogP 2.78, HBA 5, HBD 1, PSA 92.36, QED 0.79
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C(C2CC2)c2cn[nH]c21
InChIKey: JFPODFASUGTOCL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 5995 nM (pChEMBL 5.21999979019165)
Descriptors: MW 386.36, ALogP 2.16, HBA 5, HBD 1, PSA 96.02, QED 0.87
Compound (SMILES): C[C@@H]1c2cn[nH]c2C(=O)[C@H](C)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: RSEQEACXQZGJOR-SFYZADRCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 374.34, ALogP 2.16, HBA 5, HBD 1, PSA 96.02, QED 0.87
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCc2ccccc2C1
InChIKey: ISXZSJVTKFNYSR-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 527.64, ALogP 2.32, HBA 7, HBD 2, PSA 116.25, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)C1CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC1)CC2
InChIKey: SAXMIJMROZDLCS-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 587.7, ALogP 2.33, HBA 9, HBD 2, PSA 134.71, QED 0.37
Compound (SMILES): CC1CN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC(C)N1
InChIKey: XFAVBLSYPFKCGW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 508.64, ALogP 0.94, HBA 8, HBD 3, PSA 128.28, QED 0.4
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CC(C)NC(C)C4)CC3)cc2)CC1
InChIKey: IMRHHKFKEFFZON-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 565.74, ALogP 0.87, HBA 9, HBD 3, PSA 131.52, QED 0.31
Compound (SMILES): C[C@@H]1COC[C@H](C)N1C(=O)C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: BKCSZOHESJTBQU-HDICACEKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.63, ALogP 1.37, HBA 8, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(Cc4ccc(F)cc4)CC(F)(F)F)c(C(F)(F)F)nc23)c(C)c1
InChIKey: MHARXOFISDWVBN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.92, ALogP 7.43, HBA 4, HBD 0, PSA 25.47, QED 0.24
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(CCC(F)(F)F)Cc4ccc(Cl)cc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: CDERQIYELZQBMK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 577.4, ALogP 8.33, HBA 4, HBD 0, PSA 25.47, QED 0.21
Compound (SMILES): CCCCN(Cc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: UHKJTWIDEKDMCF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 503.01, ALogP 7.52, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): Cc1cc(C)c(-n2c(Cl)cn3c(CN(C)Cc4ccccc4)c(C(F)(F)F)nc23)c(C)c1
InChIKey: ANZDEWUXVOGMOY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.93, ALogP 6.35, HBA 4, HBD 0, PSA 25.47, QED 0.35
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccccc2)nn1
InChIKey: GJYSEBOVCLZXAI-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from rat alpha7 nAChR transfected in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3occc3c2)nn1
InChIKey: YAAICMUDFYIZAV-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 306.37, ALogP 2.78, HBA 5, HBD 0, PSA 45.4, QED 0.73
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3sccc3c2)nn1
InChIKey: SLGFKQGLWGSOOE-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 322.44, ALogP 3.25, HBA 5, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ncc3c2)nn1
InChIKey: YFKOVEAYCFZGHJ-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 306.37, ALogP 1.91, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]ccc3c2)nn1
InChIKey: QFTDXJSULDICOM-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COC(c1ccccc1)c1ccccc1
InChIKey: FHBHQCUPBZXJTM-MUUNZHRXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 439.6, ALogP 5.92, HBA 3, HBD 2, PSA 41.49, QED 0.32
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1Cl
InChIKey: CFLJFAYDIFZILI-LMNIDFBRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.97, ALogP 5.54, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1cccc(Cl)c1
InChIKey: DBRAEKJTQXKQQT-VCUSLETLSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 411.97, ALogP 5.54, HBA 3, HBD 2, PSA 41.49, QED 0.49
Compound (SMILES): Cc1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1
InChIKey: RMVIYQIZWZQWDI-PIFIWZBESA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 391.56, ALogP 5.2, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: SJTHJFXLNKJCTG-MANSERQUSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 404.91, ALogP 3.69, HBA 2, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: FYFDTQHKJZKAAF-ZDUSSCGKSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 306.41, ALogP 0.88, HBA 4, HBD 1, PSA 76.44, QED 0.82
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)c(F)c2)Cc2ccccn2)cc1
InChIKey: CBJBNXDBGFACAG-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.49, ALogP 2.8, HBA 7, HBD 1, PSA 113.96, QED 0.44
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)c(F)c2)Cc2ccccc2F)cc1
InChIKey: AZUDKTWLENPMEO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 466.47, ALogP 3.41, HBA 6, HBD 1, PSA 115.63, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccc(-c2nnn[nH]2)c(F)c1)Cc1ccccc1F
InChIKey: CFOGJDJXLGLSCI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 475.91, ALogP 4.19, HBA 5, HBD 1, PSA 91.84, QED 0.43
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N(Cc2ccc(-c3nnn[nH]3)cc2)Cc2ccccc2F)cc1
InChIKey: MQOFNEZESUYYEN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at human CXCR3 expressed in mouse L1.2 cells assessed as inhibition of IP10-induced chemotaxis after 4 hrs
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 448.48, ALogP 3.27, HBA 6, HBD 1, PSA 115.63, QED 0.46
Compound (SMILES): Cc1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: QQGWKNFISPOMST-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.42, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): Cc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1
InChIKey: CWTOSPBNFYUDHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.43, ALogP 3.39, HBA 2, HBD 2, PSA 41.13, QED 0.91
Compound (SMILES): COc1ccccc1-c1ccccc1C(=O)NCC1CCNCC1
InChIKey: HLHDDWRSNWKKTN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1cccc(-c2ccccc2C(=O)NCC2CCNCC2)c1
InChIKey: WKFTZQIRJUAPQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): COc1ccc(-c2ccccc2C(=O)NCC2CCNCC2)cc1
InChIKey: PWTSIGBXFMEUCM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 3.09, HBA 3, HBD 2, PSA 50.36, QED 0.89
Compound (SMILES): O=C(NCC1CCNCC1)c1ccccc1-c1cccc(C(F)(F)F)c1
InChIKey: OHJZLVQSQPDTJH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.39, ALogP 4.1, HBA 2, HBD 2, PSA 41.13, QED 0.86
Compound (SMILES): CCOc1ccc(Nc2nc(C)nn([C@H](COC)C3CC3)c2=O)c(C(F)(F)F)n1
InChIKey: GSYNZWTVBQJHPU-CYBMUJFWSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 413.4, ALogP 3.1, HBA 8, HBD 1, PSA 91.16, QED 0.71
Compound (SMILES): COC[C@H](C1CC1)n1nc(C)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O
InChIKey: KYXNOTCRRUXNGE-CQSZACIVSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]Tyr-ovine CRF from rat CRF1 receptor
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 395.41, ALogP 2.9, HBA 8, HBD 1, PSA 91.16, QED 0.73
Compound (SMILES): S=c1oc(Cc2cccc3ccccc23)nn1CN1CCNCC1
InChIKey: LDQJRNCCBMXWSH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase preincubated for 5 mins before addition of L-DOPA measured after 10 mins
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 340.45, ALogP 2.81, HBA 6, HBD 1, PSA 46.23, QED 0.74
Compound (SMILES): O=C(O)CC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: VWQWOWSMPRPFMU-VXGBXAGGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 423.32, ALogP 4.84, HBA 3, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): O=C(O)CCC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: XHHPEJRMENXQSF-CHWSQXEVSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.35, ALogP 5.23, HBA 3, HBD 3, PSA 82.19, QED 0.49
Compound (SMILES): O=C(O)CO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: WUYZDFKSZDFMGV-QLJPJBMISA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 425.29, ALogP 4.03, HBA 4, HBD 3, PSA 91.42, QED 0.58
Compound (SMILES): O=C(O)CCO[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: KKQUXQZHBHNUCL-PIGZYNQJSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 439.32, ALogP 4.42, HBA 4, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): O=C(O)CSC[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1
InChIKey: PBMXOEGUCUSDDO-VXGBXAGGSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human recombinant liver glycogen phosphorylase by multienzyme-coupled reaction
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 455.39, ALogP 4.79, HBA 4, HBD 3, PSA 82.19, QED 0.5
Compound (SMILES): C[C@@H]1C(=O)c2[nH]ncc2[C@H](C)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: RSEQEACXQZGJOR-JGVFFNPUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.34, ALogP 2.16, HBA 5, HBD 1, PSA 96.02, QED 0.87
Compound (SMILES): C[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: XZLCDDOEJVNWHE-RMLUDKJBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 400.38, ALogP 2.55, HBA 5, HBD 1, PSA 96.02, QED 0.85
Compound (SMILES): O=C1c2[nH]ncc2C(C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)C1c1cc(F)cc(F)c1
InChIKey: LFHYCKJJQVXMBN-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated notch cleavage in human SNC cells by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.43, ALogP 4.18, HBA 5, HBD 1, PSA 96.02, QED 0.54
Compound (SMILES): CC[C@@H]1c2cn[nH]c2C(=O)[C@H](CC)N1S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIKey: KTCZUFKYOCWWRZ-NEPJUHHUSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 402.4, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.85
Compound (SMILES): O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CC1
InChIKey: LWOGRYWBSQJZQD-CVEARBPZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase-mediated APP cleavage in human SNC cells by ELISA
Measurement: ED50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.42, ALogP 2.94, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): CC(=O)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: BBYYDINTRXZVIU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.62, ALogP 0.42, HBA 8, HBD 2, PSA 136.56, QED 0.42
Compound (SMILES): CC(C)N1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: SOPJLCCBZBCHFQ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 522.67, ALogP 1.28, HBA 8, HBD 2, PSA 119.49, QED 0.42
Compound (SMILES): COCCN1CCN(C(=O)C2CCN(c3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)CC2)CC1
InChIKey: BTDOGCFKKXBYKB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 538.67, ALogP 0.52, HBA 9, HBD 2, PSA 128.72, QED 0.36
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCc2ccccc2)CC1
InChIKey: QJQSFVGRKOULTN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 584.74, ALogP 2.12, HBA 8, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(CCO)CC1
InChIKey: PXTTXJDSBQDLQB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 524.64, ALogP -0.13, HBA 9, HBD 3, PSA 139.72, QED 0.33
Compound (SMILES): CCCN(Cc1ccccc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: LOAGYUXIVAJVOV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.99, ALogP 7.13, HBA 4, HBD 0, PSA 25.47, QED 0.28
Compound (SMILES): CCCN(Cc1ccc(Cl)cc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: GNMRPRCSBHLFTD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 523.43, ALogP 7.79, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CCCN(Cc1ccc([N+](=O)[O-])cc1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: JKNOOJFHRVZGDK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 533.98, ALogP 7.04, HBA 6, HBD 0, PSA 68.61, QED 0.18
Compound (SMILES): CCCN(Cc1cccc(F)c1)Cc1c(C(F)(F)F)nc2n(-c3c(C)cc(C)cc3C)c(Cl)cn12
InChIKey: XWSXOCQGZQWMIX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I] Tyr-o-CRF from human CRF[125I]receptor expressed in human IMR-3[125I]cells after 100 mins
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 506.98, ALogP 7.27, HBA 4, HBD 0, PSA 25.47, QED 0.25
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)nn1
InChIKey: PZVTWWKRIHYSCB-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 373.38, ALogP 3.54, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2cccc3[nH]ccc23)nn1
InChIKey: WWJUMKBYECETBC-STQMWFEESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1ccc(-c2ccc3cc[nH]c3c2)nn1
InChIKey: GXDHZTRIXRWLLN-GJZGRUSLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 305.38, ALogP 2.52, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): Cc1cc2cc(-c3ccc(N4C[C@@H]5C[C@H]4CN5C)nn3)ccc2[nH]1
InChIKey: PVRYQEGJMHZJRA-HOTGVXAUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 319.41, ALogP 2.83, HBA 4, HBD 1, PSA 48.05, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cnc(-c2ccccc2)cn1
InChIKey: RKHDYSPQWSSHAH-KBPBESRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]A585539 from alpha7 nACHR in rat brain homogenate
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 266.35, ALogP 2.04, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): Cc1cccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c1
InChIKey: GPEAFQZQRRGIAR-GBAXHLBXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 391.56, ALogP 5.2, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)cc1
InChIKey: UDOFYSCYUFJHBA-GBAXHLBXSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.56, ALogP 5.2, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COc1ccccc1C(C)OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1
InChIKey: STGPXBMWVQSDIL-LEQGEALCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 407.55, ALogP 4.9, HBA 4, HBD 2, PSA 50.72, QED 0.5
Compound (SMILES): CC(OC[C@H](O)CNC(C)(C)Cc1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]
InChIKey: DMJJVTGNRMLQDP-LMNIDFBRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at human CaSR expressed in rat PC12 cells transfected with zif promoter/luciferase by reporter gene assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 422.53, ALogP 4.8, HBA 5, HBD 2, PSA 84.63, QED 0.36
Compound (SMILES): O=C(NCC1CCNCC1)c1cccc(F)c1-c1cccc(Cl)c1
InChIKey: ZJDOYJCSRHXEEW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc(F)cc1-c1cccc(Cl)c1
InChIKey: ONYVJEKQBYNVIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1cc(F)ccc1-c1cccc(Cl)c1
InChIKey: HIMUUPFVNKPYCK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1c(F)cccc1-c1cccc(Cl)c1
InChIKey: HBBJTQAJZMZMNL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 346.83, ALogP 3.88, HBA 2, HBD 2, PSA 41.13, QED 0.88
Compound (SMILES): O=C(NCC1CCNCC1)c1cccc(Cl)c1-c1cccc(Cl)c1
InChIKey: UXWAJBIIEUDZHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc(Cl)cc1-c1cccc(Cl)c1
InChIKey: IDWYPVOJEMXSSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human muscarinic M1 receptor expressed in CHO cells assessed as effect on acetylcholine-induced intracellular calcium level by FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCOCC5)cc4)CC3)CC2)c1C
InChIKey: QOWJHUFMPPFELP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 584.74, ALogP 2.7, HBA 8, HBD 2, PSA 119.49, QED 0.39
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(c4ccc(S(=O)(=O)C5(C(=O)NO)CCN(C6CC6)CC5)cc4)CC3)CC2)c1C
InChIKey: HWZVYNMATDDRGV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 623.82, ALogP 3.14, HBA 8, HBD 2, PSA 113.5, QED 0.36
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cccc(C)c5C)CC4)CC3)cc2)CC1
InChIKey: TWUHFGMOEBVGGW-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 641.84, ALogP 2.63, HBA 9, HBD 2, PSA 122.73, QED 0.31
Compound (SMILES): COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(N3CCC(C(=O)Nc4ccccc4)CC3)cc2)CC1
InChIKey: WVNVANHURONWTG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 544.67, ALogP 2.3, HBA 8, HBD 3, PSA 128.28, QED 0.32
Compound (SMILES): CN1CC2C(=NO[C@H]2CN2CCN(C/C=C/c3ccccc3)CC2)c2ccccc21
InChIKey: GHPKBFZQNLPFFZ-BIGUYTSMSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]rauwolscine from adrenergic alpha2A receptor
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 402.54, ALogP 3.19, HBA 5, HBD 0, PSA 31.31, QED 0.77
Compound (SMILES): O=C(C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1)N1CCN(c2cnccn2)CC1
InChIKey: LZVLSPCMSRJJKT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 558.66, ALogP 0.87, HBA 10, HBD 2, PSA 145.27, QED 0.39
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@](C)(CO)[C@@](C)(O)[C@](C)(O)[C@@]3(C)O[C@]3(C)OC(C)(C)[C@](C)(O)[C@@](C)(O)[C@H]3O)cc2O)cc1O
InChIKey: CHXGEQWNFRZIOC-DTGSAVRCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: In vitro inhibitory activity against human type 1 5-alpha reductase
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 724.8, ALogP 1.78, HBA 15, HBD 9, PSA 245.29, QED 0.16
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-UEKZKNBCSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 1715 nM (pChEMBL 5.769999980926514)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: YPWHZCPMOQGCDQ-CXWQUDHASA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06760
Assay: Inhibitory effect of compound on the release of Beta-glucuronidase in rat neutrophils stimulated with fMLP/CB
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.28
Compound (SMILES): CC(=O)OCC(CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(C)=O
InChIKey: QYDUPKWHIDQOGZ-NSIFWNNTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Tested for inhibitory constant against yeast alpha-glucosidase
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 402.37, ALogP -2.81, HBA 11, HBD 4, PSA 186.12, QED 0.24
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
InChIKey: PEFNSGRTCBGNAN-RQXATKFSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.38, ALogP -0.24, HBA 11, HBD 7, PSA 190.28, QED 0.26
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(O)C(N)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HHJTWTPUPVQKNA-BGCJSSKQSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 461.64, ALogP 1.75, HBA 8, HBD 6, PSA 145.63, QED 0.13
Compound (SMILES): C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1Oc1c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c2c1=O
InChIKey: BHANFSTVPUHAOJ-PFBXEURZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 39600 nM (pChEMBL 4.400000095367432)
Descriptors: MW 464.38, ALogP 0.19, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O
InChIKey: ITVGXXMINPYUHD-CUVHLRMHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 612.58, ALogP -1.34, HBA 15, HBD 9, PSA 245.29, QED 0.14
Compound (SMILES): NC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CC=C(c2c[nH]c3c(F)cccc23)CC1
InChIKey: PNTQCYZWFHYKJG-HSZRJFAPSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.5, ALogP 4.2, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChIKey: CBGUOGMQLZIXBE-XGQKBEPLSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 466.98, ALogP 4.1, HBA 5, HBD 1, PSA 80.67, QED 0.5
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: QAGYKUNXZHXKMR-DPOQDUSSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 567.8, ALogP 4.75, HBA 6, HBD 4, PSA 101.9, QED 0.33
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H]2CC[C@@H]([C@H](O)CCCCCCCCCC(O)CC3=CC(C)OC3=O)O2)O1
InChIKey: PJQMINRIJUCTIZ-FKONRUPGSA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 608.9, ALogP 7.47, HBA 7, HBD 3, PSA 105.45, QED 0.08