lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)Nc1cc(N2CCC[C@@H]2COC)nc(-n2nc(C)cc2C)n1
InChIKey: SIFGOPVTYSLYLX-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 358.45, ALogP 2.24, HBA 7, HBD 1, PSA 85.17, QED 0.85
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)NC(C)C)nc(-n2nc(C)cc2C)n1
InChIKey: MTZHACHOHNFIFR-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.49, ALogP 2.42, HBA 7, HBD 2, PSA 97.2, QED 0.79
Compound (SMILES): COC[C@H]1CCCN1c1cc(NC(=O)CC(C)C)nc(-n2nc(C)cc2C)n1
InChIKey: CKWQSSKRPNSISV-MRXNPFEDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 386.5, ALogP 2.88, HBA 7, HBD 1, PSA 85.17, QED 0.79
Compound (SMILES): CCN(CC)c1cc(NC(C)=O)nc(-n2nc(C)cc2C)n1
InChIKey: WGINQISWUSBVEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4466 nM (pChEMBL 5.349999904632568)
Descriptors: MW 302.38, ALogP 2.08, HBA 6, HBD 1, PSA 75.94, QED 0.91
Compound (SMILES): CC(=O)Nc1cc(N2CCCC2)nc(-n2nc(C)cc2C)n1
InChIKey: SUSJUEJXDAVAEM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 4954 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.37, ALogP 1.84, HBA 6, HBD 1, PSA 75.94, QED 0.94
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccccc4CN(C)C)cc23)ccc2[nH]ccc12
InChIKey: NGEJXMPZKYWYCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4csc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: YSWBUBWIVNTGAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 443.6, ALogP 6.49, HBA 6, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4cncc(CN(C)C)c4)cc23)ccc2[nH]ccc12
InChIKey: QGLALYPAHULRIM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 438.56, ALogP 5.82, HBA 6, HBD 2, PSA 80.63, QED 0.36
Compound (SMILES): COc1ccccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZYTAPJWMMBTUHH-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 410.5, ALogP 6.38, HBA 5, HBD 2, PSA 73.73, QED 0.36
Compound (SMILES): COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1
InChIKey: KGVQZJHSSDOJHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 471.51, ALogP 3.13, HBA 7, HBD 2, PSA 92.95, QED 0.49
Compound (SMILES): Nc1cccc2c(=O)[nH]ccc12
InChIKey: SVASVGVAQIVSEZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1 by Trevigen colorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 160.18, ALogP 1.11, HBA 2, HBD 2, PSA 58.88, QED 0.57
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: KULJDQIWCRJQBU-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Binding affinity to human EP2 receptor by radioligand binding assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 540.51, ALogP 4.62, HBA 4, HBD 1, PSA 83.55, QED 0.33
Compound (SMILES): CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
InChIKey: AIEHEPFQGINRGI-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reversal of inhibition of forskolin-induced cAMP production
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 555.43, ALogP 5.51, HBA 4, HBD 1, PSA 83.55, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(OC)c1
InChIKey: GVXZIDMCXUICPR-HFSMHLIXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1OC
InChIKey: DOPWKZJMYVHQGX-HFSMHLIXSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 509.63, ALogP 2, HBA 7, HBD 3, PSA 139.9, QED 0.44
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C)c1
InChIKey: UAEAHQWORKLQQF-SESVDKBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)cc1C
InChIKey: QCRGWTCBYZUSJE-SESVDKBCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.63, ALogP 2.3, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC(=O)[C@@H]1C[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-])CN1.O=C(O)C(F)(F)F
InChIKey: SSMMRJJVQPCURX-RDTSDOJCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 128000 nM (pChEMBL 3.890000104904175)
Descriptors: MW 329.36, ALogP -2.16, HBA 7, HBD 6, PSA 175.27, QED 0.1
Compound (SMILES): CC(=O)[C@H]1CNC[C@@H]1NC(=O)[C@@H](N)CCCNC(=N)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: DELJQEGVDYHUFN-RDTSDOJCSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 200000 nM (pChEMBL 3.700000047683716)
Descriptors: MW 329.36, ALogP -2.31, HBA 7, HBD 6, PSA 175.27, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNCCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: FKOCATWPAKSWMY-FJXQXJEOSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 314000 nM (pChEMBL 3.5)
Descriptors: MW 247.3, ALogP -2.05, HBA 6, HBD 6, PSA 155.12, QED 0.09
Compound (SMILES): N=C(NCCC[C@H](N)CNc1ccccc1CCN)N[N+](=O)[O-].O=C(O)C(F)(F)F
InChIKey: CRPYPAWSGUQINX-YDALLXLXSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 105000 nM (pChEMBL 3.9800000190734863)
Descriptors: MW 323.4, ALogP 0.01, HBA 6, HBD 6, PSA 155.12, QED 0.12
Compound (SMILES): Cl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIKey: UYMTXWHEKWBZOZ-QLSWKGBWSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 434500 nM (pChEMBL 3.359999895095825)
Descriptors: MW 235.34, ALogP -0.66, HBA 5, HBD 4, PSA 88.99, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(Cl)c2)c1.Cl
InChIKey: PUQMNCZJEWOWHU-ZKKBRJJYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(C(F)(F)F)cc2)c1.Cl
InChIKey: NSTQDRFLKOFZFU-ZKKBRJJYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(F)cc2)c1.Cl
InChIKey: MOZLHRKCAWGVML-ZKKBRJJYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.48, ALogP 1.62, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2cccc(C(F)(F)F)c2)c1.Cl
InChIKey: YKUGHTTVCFYQDE-ZKKBRJJYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 407.48, ALogP 2.5, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cccc(CNCCN[C@@H]2CNC[C@@H]2Cc2cc(C)cc(N)n2)c1.Cl
InChIKey: VHFCPZVOJYGTPS-VKLKMBQZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 353.51, ALogP 1.79, HBA 5, HBD 4, PSA 75, QED 0.54
Compound (SMILES): COc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: GQKHMFJDTFXZNM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CCOc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: MVYBDSJHHWQUEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 481.63, ALogP 6.83, HBA 6, HBD 2, PSA 76.97, QED 0.27
Compound (SMILES): Cc1ccc(CN(C)C)cc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: JJFJVIQFBDEVSN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 451.6, ALogP 6.74, HBA 5, HBD 2, PSA 67.74, QED 0.31
Compound (SMILES): COc1c(CN(C)C)cccc1-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1
InChIKey: ZBGKNKIERAXNKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of Lyn
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): COCCOc1cc2ncc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1
InChIKey: HJBIOYGBCCKLGS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 467.55, ALogP 3.3, HBA 7, HBD 2, PSA 92.95, QED 0.49
Compound (SMILES): C=CCN(C)Cc1ccc(-c2ccc(C(=O)c3ccc(Br)cc3)cc2)cc1.Cl
InChIKey: MCMDJJBPNGLKKM-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 420.35, ALogP 5.96, HBA 2, HBD 0, PSA 20.31, QED 0.35
Compound (SMILES): CCCN1CCN(c2cccc(C#N)c2)CC1
InChIKey: PZPVLBXASPDCHR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2S receptor high affinity site expressed in HEK293 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 229.33, ALogP 2.09, HBA 3, HBD 0, PSA 30.27, QED 0.79
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1
InChIKey: KQXQLJBYHQUENE-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 514.04, ALogP 2.64, HBA 6, HBD 3, PSA 130.67, QED 0.46
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: AUHGCZBDMMKSIJ-YSIASYRMSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 497.59, ALogP 2.13, HBA 6, HBD 3, PSA 130.67, QED 0.48
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)c(C(C)=O)c1
InChIKey: JHYLMMFATBCMQI-ILWGZMRPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.64, ALogP 2.19, HBA 7, HBD 3, PSA 147.74, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(C)c1
InChIKey: ZTAFLDIJAATCDC-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: VNAGNHYRKAFWKI-WRRDZZDISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCc2ccc(Cl)cc2Cl)c1.Cl
InChIKey: MFXAHSHTIBBMQS-WRRDZZDISA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 408.38, ALogP 2.79, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccccc2)c1.Cl
InChIKey: ZUBWFXRIAMALNC-VKLKMBQZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 353.51, ALogP 1.52, HBA 5, HBD 4, PSA 75, QED 0.51
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2ccc(F)cc2)c1.Cl
InChIKey: SXTHVUMOAIVJKU-YFUYRHFLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-FXAWDEMLSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli by hemoglobin capture assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)cc2)ccc1O
InChIKey: INQGQXOIWVULMW-RIYZIHGNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at full-length human estrogen receptor alpha expressed in human HEC1 cells assessed as transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 229.24, ALogP 2.57, HBA 4, HBD 3, PSA 73.05, QED 0.42
Compound (SMILES): O/N=C/c1cc(-c2ccc(O)c(F)c2)ccc1O
InChIKey: ZDSSMGFPICRDHW-VIZOYTHASA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 247.22, ALogP 2.71, HBA 4, HBD 3, PSA 73.05, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(O)c(/C=N/O)c2)cc1F
InChIKey: OASPDDCTXCUYQB-LZYBPNLTSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.25, ALogP 3.02, HBA 4, HBD 2, PSA 62.05, QED 0.51
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O
InChIKey: HBLUQYFUSXQGEA-LZYBPNLTSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 10180 nM (pChEMBL 4.989999771118164)
Descriptors: MW 277.71, ALogP 3.62, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): COc1ccc(CN(C)C)c(-c2cc3c(Nc4ccc5[nH]ccc5c4C)c(C#N)cnc3s2)c1
InChIKey: ZZARJEJPLRJJQO-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of human full length PKCepsilon
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 467.6, ALogP 6.44, HBA 6, HBD 2, PSA 76.97, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)cc1
InChIKey: MCACKYGWBBVINR-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 467.61, ALogP 6.39, HBA 2, HBD 1, PSA 52.65, QED 0.45
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)C3c2ccccc2)cc1
InChIKey: WPIUSHJITWEDBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 453.59, ALogP 6.21, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)CC1
InChIKey: BVDKYCVYZYRHCB-GNKBHMEESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 473.66, ALogP 6.17, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): CN(C/C=C/COc1ccc(C(=O)c2ccc(Br)cc2)cc1)C1CC1.Cl
InChIKey: XZKLJJKDFBZTRH-SQQVDAMQSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 400.32, ALogP 4.71, HBA 3, HBD 0, PSA 29.54, QED 0.47
Compound (SMILES): C=CCN(C)C/C=C/COc1ccc2c(-c3ccc(Br)cc3)coc2c1.O=C(O)/C=C/C(=O)O
InChIKey: SMELXZLWDUMFEA-FREMDOHUSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.33, ALogP 5.92, HBA 3, HBD 0, PSA 25.61, QED 0.43
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1
InChIKey: PURTXMAIRNXPDK-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.12, ALogP 4.07, HBA 6, HBD 3, PSA 130.67, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)nc1
InChIKey: HAZCKIILVLDGRW-ODGPQVTHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(C)(=O)=O)nc1
InChIKey: SCQVTRFXCLAKRG-VDZJLULYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.59, ALogP 1.38, HBA 7, HBD 3, PSA 143.56, QED 0.48
Compound (SMILES): C/C(=N\O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O
InChIKey: ZLRVGHXYUCPIPQ-REZTVBANSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 295.7, ALogP 3.76, HBA 4, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)n2ncc(C(C)C)c2n1
InChIKey: SQUNOCMDMIQIQK-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 expressed in Escherichia coli
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.46, ALogP 3.04, HBA 7, HBD 3, PSA 87.37, QED 0.58
Compound (SMILES): COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SSSQBBWJMZYDLU-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 375.79, ALogP 3.89, HBA 5, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3ccn[nH]3)n2)cc1
InChIKey: IJFMLKFWTKPUEN-UHFFFAOYSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 385.43, ALogP 3.31, HBA 6, HBD 4, PSA 121.61, QED 0.38
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)CC1
InChIKey: BVDKYCVYZYRHCB-GSLIJJQTSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 473.66, ALogP 6.17, HBA 2, HBD 1, PSA 52.65, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)N(c1ccccc1)C2c1ccccc1
InChIKey: ABYKYGKCFPHLBN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 479.5, ALogP 6.11, HBA 2, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)N1CCC2(CC1)C(=O)N(c1ccccc1)C2c1ccccc1
InChIKey: SKNOOPPMYGWGEG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 318 nM (pChEMBL 6.5)
Descriptors: MW 480.49, ALogP 5.5, HBA 3, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: HLMQBJWKRFNKAE-ARESDHNASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.62, ALogP 4.76, HBA 4, HBD 1, PSA 60.85, QED 0.44
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(C(F)(F)F)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: MUWQVRLDCKDCPR-URGWDIIDSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.55, ALogP 6.37, HBA 3, HBD 0, PSA 32.78, QED 0.31
Compound (SMILES): C=CCN(C)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: PDHRIPJKNGUCJP-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 431.4, ALogP 6, HBA 4, HBD 0, PSA 25.36, QED 0.31
Compound (SMILES): Br.Brc1ccc(-c2nsc3cc(OCCCCN4CCOCC4)ccc23)cc1
InChIKey: FOANQOFFHVSUJG-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 447.4, ALogP 5.22, HBA 5, HBD 0, PSA 34.59, QED 0.47
Compound (SMILES): CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
InChIKey: NERHBFOFPYUZIX-SOFGYWHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in presence of 10% human serum
Measurement: IC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 536.48, ALogP 4.55, HBA 4, HBD 1, PSA 83.55, QED 0.28
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: KWAXBPZYRPIOSA-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1
InChIKey: LWRWPGKGEKCHCZ-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1
InChIKey: ZTZJEMIITUQFII-UMXIMWEHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 559.66, ALogP 3.56, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2cnc3cccc(C(N)=O)c3n2)cc1
InChIKey: WCZAODKSIJSHQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 274.28, ALogP 2.27, HBA 4, HBD 1, PSA 92.66, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCC3(CC2)CN(c2ccccc2)C3=O)cc1
InChIKey: MYYKJFAAUPAHBF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 391.52, ALogP 4.65, HBA 2, HBD 1, PSA 52.65, QED 0.76
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC2(CC1)C(=O)N(c1ccccn1)[C@H]2c1ccccc1
InChIKey: JJYMDGAAHPIJQC-QFIPXVFZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 480.49, ALogP 5.5, HBA 3, HBD 1, PSA 65.54, QED 0.5
Compound (SMILES): CCN(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1.Cl
InChIKey: JXPRRQCJDYYJLX-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 449.41, ALogP 5.2, HBA 5, HBD 1, PSA 45.59, QED 0.43
Compound (SMILES): Brc1ccc(-c2nsc3cc(CCCCCN4CCOCC4)ccc23)cc1
InChIKey: CMTFYZXNPSNMTR-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.43, ALogP 5.77, HBA 4, HBD 0, PSA 25.36, QED 0.43
Compound (SMILES): CCN(CCO)CCCC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: WGFNYNVHQAKQPA-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.4
Compound (SMILES): CCN(CC#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1)CCO
InChIKey: VTPNTVUICORZGI-UHFFFAOYSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 415.36, ALogP 4.39, HBA 4, HBD 1, PSA 36.36, QED 0.63
Compound (SMILES): CCN(CCO)C(C)(C)C#Cc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: KHISTYKSRSFTNE-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 443.41, ALogP 5.17, HBA 4, HBD 1, PSA 36.36, QED 0.55
Compound (SMILES): COc1cccc(Cn2cc(C)c3cc(F)cc(/C=C/C(=O)NS(=O)(=O)c4cc(F)c(F)cc4F)c32)c1
InChIKey: LVEXYXCDXSAPNB-VOTSOKGWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor after 1 hr by liquid scintillation counting
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 532.52, ALogP 5.08, HBA 5, HBD 1, PSA 77.4, QED 0.2
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C)cc1
InChIKey: QIZMDQBBKHFWJF-LLZJGCNPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 555.7, ALogP 3.73, HBA 6, HBD 3, PSA 130.67, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: DWNNWOUIBKMYHH-ZKMPZPQNSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 556.69, ALogP 3, HBA 7, HBD 4, PSA 156.69, QED 0.33
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1
InChIKey: DRNQQVHLNODFOO-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): CC(C)c1ccc(NC(=O)N2CCC3(CC2)C(=O)N(c2ccccc2)[C@H]3c2ccccc2)cc1
InChIKey: WPIUSHJITWEDBW-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at TRPV1 expressed in HEK293 cells assessed as inhibition of PMA-induced activation by FLIPR assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.59, ALogP 6.21, HBA 2, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HLMCIOPRABZQAU-TYQSAAKESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 7540 nM (pChEMBL 5.119999885559082)
Descriptors: MW 3033.15
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: WGYLSWWCGVGLDP-GDMKKCQDSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of PCAF HAT domain (493-658) expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 65930 nM (pChEMBL 4.179999828338623)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: QWYCIFIBXBFIIB-GDMKKCQDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: FECYHHBVEVOILN-GDMKKCQDSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 6620 nM (pChEMBL 5.179999828338623)
Descriptors: MW 2841.93
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)O)[C@H](C)O
InChIKey: SATALGVJXYLVMN-HJRXVMLTSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 17350 nM (pChEMBL 4.760000228881836)
Descriptors: MW 3008.06
Compound (SMILES): CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
InChIKey: YGZKIOPJGFQDSR-QGSWMBNESA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of recombinant p300
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 994.81, ALogP -2.59, HBA 21, HBD 12, PSA 447.85, QED 0.03
Compound (SMILES): CC(=O)N(CCO)CCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1
InChIKey: SGLOCIXOQYYXBE-UHFFFAOYSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 463.4, ALogP 4.73, HBA 5, HBD 1, PSA 62.66, QED 0.47
Compound (SMILES): CCN(CCO)CCCCC[C@H]1CC[C@H](N(C)C(=O)Oc2ccc(Cl)cc2)CC1.Cl
InChIKey: YYBJFXVPOLZSBP-URGWDIIDSA-N
Target: Cycloartenol synthase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P38605
Assay: Inhibition of Arabidopsis thaliana cycloartenol synthase expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 425.01, ALogP 5.2, HBA 4, HBD 1, PSA 53.01, QED 0.5
Compound (SMILES): C=CCN(C)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHSFYDHCWSMLJA-XUTJKUGGSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.61, ALogP 5.56, HBA 3, HBD 0, PSA 40.62, QED 0.32
Compound (SMILES): CCN(CC)CCCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NJPKKNHLXHTMLK-XUTJKUGGSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 462.62, ALogP 5.79, HBA 3, HBD 0, PSA 40.62, QED 0.39
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(OC)c2)cc1
InChIKey: BTHLZKFLHOUZNZ-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 571.7, ALogP 3.43, HBA 7, HBD 3, PSA 139.9, QED 0.38
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1
InChIKey: SFTJBZSYFBMXOQ-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1
InChIKey: AHTSGKZDIBYODR-AYRHNUGRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CN([C@H]1CC[C@H](CCCCCN(CCO)CCO)CC1)S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KWDTUWVYRBUKHP-XUTJKUGGSA-N
Target: Lanosterol synthase ERG7 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P38604
Assay: Inhibition of yeast OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 494.62, ALogP 3.73, HBA 5, HBD 2, PSA 81.08, QED 0.41
Compound (SMILES): CCN(CC)C(=O)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: MSQHNIYPIBAWIF-KESTWPANSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.61, ALogP 5.31, HBA 3, HBD 0, PSA 57.69, QED 0.43
Compound (SMILES): CCN(CC)C(C)(C)CCCC[C@H]1CC[C@H](N(C)S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIKey: KHIFRQHKENLDSJ-AQYVVDRMSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 490.68, ALogP 6.57, HBA 3, HBD 0, PSA 40.62, QED 0.33
Compound (SMILES): CCN(CC)C1(CCCC[C@H]2CC[C@H](N(C)S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIKey: CMQCZZNYIFRNDR-AQYVVDRMSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P48449
Assay: Inhibition of human OSC expressed in Saccharomyces cerevisiae SMY8
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 488.66, ALogP 6.32, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2C#N)cc1
InChIKey: ADSUKSQQYWNBGE-LLZJGCNPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 566.68, ALogP 3.29, HBA 7, HBD 3, PSA 154.46, QED 0.4
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccncc2)cc1
InChIKey: BSYYAVSXHHIAFT-OEMFJLHTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2)cc1
InChIKey: AVAXSGXOQJUXHZ-OEMFJLHTSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): Oc1ccc2ccccc2c1Cc1c(O)ccc2ccccc12
InChIKey: ZPANWZBSGMDWON-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 300.36, ALogP 5, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O
InChIKey: SQDMOCPHIXUCCE-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of FITC-conjugated BH3-Bim peptide from human recombinant Bcl-2 expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 290.36, ALogP 4.28, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2ccccn2)cc1
InChIKey: UNCVRLMOEPDIDB-ODGPQVTHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 542.66, ALogP 2.81, HBA 7, HBD 3, PSA 143.56, QED 0.42
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cnccc2C)cc1
InChIKey: DCDFVKDUIGKXRF-UMXIMWEHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 556.69, ALogP 3.12, HBA 7, HBD 3, PSA 143.56, QED 0.41
Compound (SMILES): CC[C@@H]1OCC(=O)[C@H]1NC(=O)[C@H](CC1(C)CCCC1)NC(=O)c1ccc(NS(=O)(=O)c2cccnc2Cl)cc1
InChIKey: BBMJJSLSNUWCEV-IEIRFRATSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K expressed in baculovirus by fluorescence assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 577.1, ALogP 3.47, HBA 7, HBD 3, PSA 143.56, QED 0.37
Compound (SMILES): CCOc1cc2ncc(C(N)=O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1
InChIKey: KOGCUICFFHZSOM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.39, ALogP 4.53, HBA 6, HBD 2, PSA 83.72, QED 0.55
Compound (SMILES): COc1cc(OC)c2c(C)[n+](-c3ccc(C)cc3)c(C)cc2c1.F[B-](F)(F)F
InChIKey: DINXRUJLCKSYEA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by Lineweaver-Burke plot
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 308.4, ALogP 4.06, HBA 2, HBD 0, PSA 22.34, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O
InChIKey: JZODKRWQWUWGCD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 222.33, ALogP 3.69, HBA 2, HBD 2, PSA 40.46, QED 0.66
Compound (SMILES): CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O
InChIKey: SZINUGQCTHLQAZ-DQYPLSBCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.39, ALogP 2.83, HBA 3, HBD 2, PSA 73.4, QED 0.79