lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.57, ALogP 2.42, HBA 7, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccc(NCC#CCO)cc2)(C(=O)NO)CC1
InChIKey: HPBWNXRDTAWPAP-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 481.57, ALogP 1.39, HBA 8, HBD 4, PSA 145.27, QED 0.27
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: CIPRRERRNXDHQR-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.6, ALogP 1.22, HBA 7, HBD 3, PSA 132.88, QED 0.29
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: CLSBMSGIRGYRMI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 456.57, ALogP 2.08, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: HGILVKJBXAXGDH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 3619 nM (pChEMBL 5.440000057220459)
Descriptors: MW 464.59, ALogP 1.94, HBA 6, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: IHSDOJRAORURAS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIKey: CBEZXYHTYKUDTE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 7047 nM (pChEMBL 5.150000095367432)
Descriptors: MW 449.57, ALogP 2.06, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIKey: DYUKSKSACQYNBM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human recombinant MMP14
Measurement: IC50 = 4891 nM (pChEMBL 5.309999942779541)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): CC#CC(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: UFOCAFMHHPCHKN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 486.61, ALogP 1.58, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CC(C)(C)Oc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(S(=O)(=O)C(C)C)CC2)cc1
InChIKey: SVFGAFGHEBEAJE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.64, ALogP 1.97, HBA 7, HBD 2, PSA 130.08, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1
InChIKey: YLRFPZVTHHHQAF-HNNXBMFYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 397.52, ALogP 1.51, HBA 6, HBD 3, PSA 98.74, QED 0.4
Compound (SMILES): CSc1nc(Nc2cccc(Cl)c2)c2cnn(CC(Cl)c3ccccc3)c2n1
InChIKey: ZSKSRKTYCCBGOO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human recombinant Src
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 430.36, ALogP 5.93, HBA 6, HBD 1, PSA 55.63, QED 0.23
Compound (SMILES): CCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: NYXTVKKWHZOSOD-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 404.45, ALogP 3.2, HBA 3, HBD 3, PSA 117.89, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: DNFLWDBIBSLHAH-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.5, ALogP 3.99, HBA 3, HBD 3, PSA 117.89, QED 0.18
Compound (SMILES): CCCCCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: HJUIIHFOXRYVDU-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human recombinant geranylgeranyl diphosphate synthase
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.34, ALogP 1.64, HBA 3, HBD 3, PSA 117.89, QED 0.3
Compound (SMILES): CCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: LSEAFPVNXKOPJM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.2, ALogP -0.31, HBA 3, HBD 3, PSA 117.89, QED 0.45
Compound (SMILES): C[S+](C)CC(O)(P(=O)([O-])O)P(=O)(O)O
InChIKey: JAYKFPQXXHDSSF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 266.15, ALogP -1.77, HBA 4, HBD 4, PSA 138.12, QED 0.35
Compound (SMILES): CCCCC[S+](C)CC(P(=O)([O-])O)P(=O)(O)O
InChIKey: KFVLXUCRFMKHRV-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human FPPS
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 306.26, ALogP 0.47, HBA 3, HBD 3, PSA 117.89, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: DTSLXTFUHPGTTR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: IC50 = 1527 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.45, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: INRIIUBXDAGQHA-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: AFELYHYFSKPYJC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated cAMP accumulation
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.89, ALogP 4.23, HBA 7, HBD 1, PSA 90, QED 0.43
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(S(C)(=O)=O)cc2)n(-c2cccc(F)c2)c1C
InChIKey: UVNMAAHEMZZIAX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as TXB2 production
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 415.49, ALogP 4.1, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OCHGUZOCNQYXGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
InChIKey: JBAFEJCXHMAIBL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 442.57, ALogP 4.61, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: UBGUQYHIHIWAKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V106A mutant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 350.43, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1
InChIKey: TVAWFBREUZKKRV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 397.53, ALogP 4.82, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: DWAOPDWPKFXRII-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.7244 nM (pChEMBL 9.140000343322754)
Descriptors: MW 401.56, ALogP 4.63, HBA 5, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
InChIKey: NJPWXCCVGLUPFM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 385.51, ALogP 4.59, HBA 5, HBD 0, PSA 46.32, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GGGPOYPNHTZKFQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 1.62 nM (pChEMBL 8.789999961853027)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VLKAMDZYTNJHHG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha methyl histamine from human H3 receptor expressed in C6 cells
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 382.51, ALogP 5.18, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1
InChIKey: KBVFRXIGQQRMEF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 in human MDA-MB-231 cells preincubated for 15 mins followed by biotinylated TN41003 addition measured after 30 mins by rhodamine staining-based assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 290.37, ALogP 3.7, HBA 4, HBD 2, PSA 49.84, QED 0.73
Compound (SMILES): CCN([C@@H]1CCN(C(C)c2ccc(F)cc2)C1)S(=O)(=O)NCCc1nc(-c2cccs2)[nH]c1-c1ccc(OC)cc1
InChIKey: YCOQGGMZWKBBGI-UIDYPRJRSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human recombinant 15-lipoxygenase over-expressed in CHO cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 597.78, ALogP 5.49, HBA 6, HBD 2, PSA 90.56, QED 0.23
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.41, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): C=CC(=O)c1ccc(CCCCCC)cc1
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of labeled SRC2-2 from human TRalpha by FP assay
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 216.32, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cccc2c1CCCC2
InChIKey: PEHCVQFCZRTAQG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 217.31, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(C(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver carboxylesterase1 using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): O=C1C(=O)c2cccc3cccc1c23
InChIKey: AFPRJLBZLPBTPZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FAM-Bid peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization-based binding assay
Measurement: IC50 = 1425000 nM (pChEMBL 2.8499999046325684)
Descriptors: MW 182.18, ALogP 2.22, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): O=C1C(=O)c2cccnc2-c2ncccc21
InChIKey: KCALAFIVPCAXJI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 210.19, ALogP 1.52, HBA 4, HBD 0, PSA 59.92, QED 0.62
Compound (SMILES): CC(=O)Oc1c(I)cc(I)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: ICKMASVVMCGZLR-UHFFFAOYSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 541.51, ALogP 4.73, HBA 3, HBD 1, PSA 55.4, QED 0.35
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cn2)cc1)Nc1ccccc1C(=O)O
InChIKey: DBUJQGWODKTTNM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 362.39, ALogP 3.72, HBA 4, HBD 3, PSA 99.52, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cc2Cl)s1)Nc1ccccc1C(=O)O
InChIKey: OLXPXHFQDBIPDV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 402.86, ALogP 4.44, HBA 5, HBD 3, PSA 99.52, QED 0.57
Compound (SMILES): Cc1c(CCC(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: JKDSYBSOELYDQY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 365.39, ALogP 3.16, HBA 5, HBD 3, PSA 104.45, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1ccccc1C(=O)O
InChIKey: GRGWIIOJSGTREV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity at mouse GPR109A by [35S]GTP-gamma-S binding assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 353.33, ALogP 2.71, HBA 6, HBD 3, PSA 125.55, QED 0.62
Compound (SMILES): O=C(CCc1cnc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: UCPLOJQSGKDIKF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1ncc(-c2ccc(O)cn2)s1)Nc1ccccc1C(=O)O
InChIKey: OEBJSJTWLHQHSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 369.4, ALogP 3.18, HBA 6, HBD 3, PSA 112.41, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)Nc1ccccc1C(=O)O
InChIKey: MUXOCPKISVWAGB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.32, ALogP 2.11, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: IGQQDBCXUBUFTM-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 395.84, ALogP 4.98, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1
InChIKey: SEERZIQQUAZTOL-ANMDKAQQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 459.56, ALogP 4.88, HBA 5, HBD 3, PSA 99.88, QED 0.44
Compound (SMILES): CC(C)C/C=N/NC(=O)Nc1n[nH]c(=S)s1
InChIKey: PINOROQDJJEYIM-RUDMXATFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of catalytic domain of human cloned carbonic anhydrase9 by CO2 hydration method
Measurement: Ki = 8830 nM (pChEMBL 5.050000190734863)
Descriptors: MW 259.36, ALogP 2.35, HBA 5, HBD 3, PSA 82.17, QED 0.44
Compound (SMILES): Cc1ccc2cccc(SCC(=O)N3CCOCC3)c2n1
InChIKey: LNLGZDQNKQAKRB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.4, ALogP 2.49, HBA 4, HBD 0, PSA 42.43, QED 0.82
Compound (SMILES): Cc1ccc(SCC(=O)N2CCOCC2)cc1
InChIKey: ZTALQRPWNSLNHJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.35, ALogP 1.95, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: DLBMNRYKMGJMGK-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 251.28, ALogP 0.93, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): Cc1ccc(-c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: ZVVXZCOLSNAVEP-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.38, ALogP 2.9, HBA 3, HBD 0, PSA 38.77, QED 0.87
Compound (SMILES): CCOc1ccc(OCC(=O)N2CCOCC2)cc1
InChIKey: GDJNQCRCAFHDLJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.31, ALogP 1.32, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)N3CCOCC3)cc2)cc1
InChIKey: BTDKTUBPVBEYGA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.46, ALogP 2.03, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): O=C(Cn1c(-c2cscn2)nc2ccccc21)Nc1ccc(Cl)cc1
InChIKey: OIKBKPMWVRBXOV-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.85, ALogP 4.45, HBA 5, HBD 1, PSA 59.81, QED 0.58
Compound (SMILES): CC(=O)Nc1cc2c(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(S(=O)(=O)O)cc2cc1S(=O)(=O)O
InChIKey: RALNLQYPLYWQRT-QURGRASLSA-N
Target: PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P96878
Assay: Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 by stopped flow CO2 hydration assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 544.55, ALogP 2.06, HBA 10, HBD 5, PSA 242.95, QED 0.22
Compound (SMILES): Nc1nc(-c2nc3ccccc3[nH]2)cs1
InChIKey: QNFRWSFKMIBEFK-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 216.27, ALogP 2.27, HBA 4, HBD 2, PSA 67.59, QED 0.66
Compound (SMILES): Brc1ccccc1Cn1c(-c2cscn2)nc2ccccc21
InChIKey: FVJPKLSAOOKJNU-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 370.27, ALogP 4.97, HBA 4, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): CSc1ccccc1NC(=O)Cn1c(-c2cscn2)nc2ccccc21
InChIKey: MKXADKWNFKWNQP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 380.5, ALogP 4.52, HBA 6, HBD 1, PSA 59.81, QED 0.52
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12
InChIKey: VYVDAYMGVDTUOF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.44, ALogP 3.74, HBA 4, HBD 1, PSA 71.78, QED 0.77
Compound (SMILES): Cc1ccc(NCc2ccccc2)cc1
InChIKey: KEVOWRWHMCBERP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BCHE in Equus caballus (horse) serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 15 min prior to substrate addition measured every 45 s by colorimetric Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.28, ALogP 3.61, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2cc(C)c(O)c(C)c2)c(C)s1
InChIKey: IWORMWOSTFKLJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.43, ALogP 3.49, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1
InChIKey: JSTQBEJYZPIVJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at serotonin 5HT2B receptor (unknown origin) by PDSP assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.44, ALogP 5.62, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: IDGMQHJPMVCZGQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonist activity at DAT (unknown origin) by PDSP assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 345.47, ALogP 5.84, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): O=C(Cc1ccc2ccccc2c1)N1c2ccccc2Sc2ccccc21
InChIKey: IIBSAKGKZGFYNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Antagonist activity at DAT (unknown origin) by PDSP assay
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 367.47, ALogP 6.21, HBA 2, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
InChIKey: HHJUWIANJFBDHT-ZVTSDNJWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 753.94, ALogP 2.73, HBA 10, HBD 5, PSA 164.82, QED 0.19
Compound (SMILES): COc1cccc(-c2cccc(CCc3cc(=O)n(C)c(N)n3)c2)c1
InChIKey: VPYGLYRRXAUOPL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human full length BACE1 expressed in HEK293 cells
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 335.41, ALogP 2.82, HBA 5, HBD 1, PSA 70.14, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12
InChIKey: CCGWWGUXCYXFJW-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 1, PSA 86.37, QED 0.56
Compound (SMILES): COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12
InChIKey: DBPMWRYLTBNCCE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.44, ALogP 1.75, HBA 6, HBD 1, PSA 104.83, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@H](N)C(=O)N1Cc2ccccc2C1
InChIKey: UBDCHKXSBGAGNJ-MFKMUULPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of human recombinant His-tagged DPP2 expressed in insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 232.33, ALogP 1.9, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): CN(C)CCC(Oc1ccccc1)c1ccc(OCCCN2CCCCC2)cc1
InChIKey: GMAJNYRLILNPJN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity at human noradrenaline transporter
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.58, ALogP 5.01, HBA 4, HBD 0, PSA 24.94, QED 0.5
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1OC
InChIKey: WUXDFTYUVPKGCE-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.48, ALogP 4.31, HBA 6, HBD 1, PSA 59.76, QED 0.66
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1F
InChIKey: NYAIYQKWZFWRCU-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]11-Tyr somatostatin-14 from human SST5R expressed in CHO cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 369.44, ALogP 4.44, HBA 5, HBD 1, PSA 50.53, QED 0.7
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4ccccc4o3)CC2)ccc1Cl
InChIKey: JVCJWEYSNNCGKX-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of SST14 from human recombinant SST4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.9, ALogP 4.96, HBA 5, HBD 1, PSA 50.53, QED 0.65
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)ccc1OC
InChIKey: SYNXMLXHBZIEOT-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of SST14 from human recombinant SST2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 460.56, ALogP 2.96, HBA 8, HBD 2, PSA 119.92, QED 0.53
Compound (SMILES): CCOc1cc(CN2CCC(Nc3nc4cc(S(N)(=O)=O)ccc4o3)CC2)cc(OCC)c1N
InChIKey: OFGZKSUTEKHHAS-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 489.6, ALogP 2.93, HBA 9, HBD 3, PSA 145.94, QED 0.39
Compound (SMILES): CCOC(=O)C1=C(C)NC(=S)NC1c1cccc(O)c1
InChIKey: LOBCDGHHHHGHFA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.36, ALogP 1.75, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): COc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1
InChIKey: COQPVKMATNFNLG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Displacement of [3H]9-Dimethylamino-3-(4-methoxy-phenyl)-3H-pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-one from mGluR1 in rat cerebellum membrane
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 352.42, ALogP 3.07, HBA 7, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): CC(C)C1=N[C@H]2CC=C3CC4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: AICOOMRHRUFYCM-RAQALPRNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.73, ALogP 5.12, HBA 5, HBD 1, PSA 62.13, QED 0.56
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: OESBDSFYJMDRJY-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in bovine cortical membrane
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 337.34, ALogP -1.36, HBA 10, HBD 4, PSA 134.78, QED 0.53
Compound (SMILES): CC[C@@H]1CCC[C@H](C2(OC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: UTPYURSIXIVBEJ-IFMALSPDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 528.12, ALogP 3.72, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: CGDZXLJGHVKVIE-DNVCBOLYSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CLR expressed in HEK293 cells coexpressing human RAMP1 assessed as inhibition of human CGRPalpha-induced cAMP production after 30 mins by scintillation proximity assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 566.53, ALogP 3.69, HBA 5, HBD 2, PSA 103.33, QED 0.47
Compound (SMILES): CC1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: PFZGYKJSYVRLLH-HUASUHLISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 5242 nM (pChEMBL 5.28000020980835)
Descriptors: MW 456.67, ALogP 4.49, HBA 5, HBD 1, PSA 62.13, QED 0.62
Compound (SMILES): C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC[C@@H]5N=C(C(C)(C)C)OC[C@]54C)C[C@H]3C(=O)C[C@]12C)N(C)C
InChIKey: UGJGWPDUYBCBOG-OAOQIFMYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.51
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1
InChIKey: NSFFTMSKXQWKRS-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 498.75, ALogP 5.52, HBA 5, HBD 1, PSA 62.13, QED 0.52
Compound (SMILES): CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1nc(C)c(C(C)NCC(C)C)s1
InChIKey: CRTQUEFRKWZDSB-PKDNWHCCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase activity in human H4 cells transfected with APP695 mutant assessed as beta amyloid(1-40) production by whole cell assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 466.6, ALogP 4.5, HBA 5, HBD 3, PSA 83.12, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1nc2ccccc2[nH]1
InChIKey: YEVARUSXZLMOCC-UKTHLTGXSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.8, ALogP 5.24, HBA 4, HBD 2, PSA 102.91, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1
InChIKey: AHBIRSCEARQARK-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 355.35, ALogP 4.59, HBA 4, HBD 2, PSA 102.91, QED 0.52
Compound (SMILES): CC(C)C1=N[C@H]2CC[C@]34C[C@]35C(=O)C[C@]3(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]3(C)[C@@H]5CC[C@H]4[C@]2(C)CN1
InChIKey: SFXVFHUGPHQWAG-PDIVMOMKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 3108 nM (pChEMBL 5.510000228881836)
Descriptors: MW 483.74, ALogP 4.53, HBA 5, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): CC[C@H](C)C1=N[C@H]2CC=C3C[C@H]4C(=O)C[C@]5(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CN1
InChIKey: UJEITHAGAPDLTG-JYEUPPAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's method
Measurement: IC50 = 3832 nM (pChEMBL 5.420000076293945)
Descriptors: MW 497.77, ALogP 5.09, HBA 5, HBD 2, PSA 64.93, QED 0.53
Compound (SMILES): NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12
InChIKey: RYBOXBBYCVOYNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5HT7 receptor expressed in CHO cells
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 380.88, ALogP 2.74, HBA 7, HBD 1, PSA 82.39, QED 0.59
Compound (SMILES): CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)ccc1Cl
InChIKey: DARWEDNPGILOPQ-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3R
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.91, ALogP 3.84, HBA 4, HBD 1, PSA 54.46, QED 0.82
Compound (SMILES): Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1
InChIKey: FMHHVULEAZTJMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: DRUGMATRIX: Adenosine A2A radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 1312 nM (pChEMBL 5.880000114440918)
Descriptors: MW 228.25, ALogP 3.46, HBA 3, HBD 0, PSA 43.35, QED 0.55
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIKey: RXFCFGLSOUOCEA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.57, ALogP 2.42, HBA 7, HBD 3, PSA 125.04, QED 0.33
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(Cc3ccncc3)CC2)cc1
InChIKey: CLSBMSGIRGYRMI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 456.57, ALogP 2.08, HBA 7, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(CC)CC)CC2)cc1
InChIKey: HGILVKJBXAXGDH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 464.59, ALogP 1.94, HBA 6, HBD 3, PSA 119.05, QED 0.31
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1
InChIKey: IHSDOJRAORURAS-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 483.59, ALogP 2.63, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)CC)CC2)cc1
InChIKey: CBEZXYHTYKUDTE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 449.57, ALogP 2.06, HBA 6, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C(C)C)CC2)cc1
InChIKey: DYUKSKSACQYNBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TACE in human whole blood
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 435.55, ALogP 1.67, HBA 6, HBD 3, PSA 115.81, QED 0.34
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccccc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: DTSLXTFUHPGTTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 425.45, ALogP 3.58, HBA 7, HBD 1, PSA 90, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccccc4)nn23)cc1
InChIKey: INRIIUBXDAGQHA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 3.14 nM (pChEMBL 8.5)
Descriptors: MW 445.87, ALogP 3.92, HBA 7, HBD 1, PSA 90, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(Cl)cc3n3c(=O)c(-c4ccc(C)cc4)nn23)cc1
InChIKey: AFELYHYFSKPYJC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Antagonist activity at human adenosine A3 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation
Measurement: IC50 = 11.61 nM (pChEMBL 7.929999828338623)
Descriptors: MW 459.89, ALogP 4.23, HBA 7, HBD 1, PSA 90, QED 0.43
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2nc(-c3cccs3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OCHGUZOCNQYXGY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of platelet 12-lipoxygenase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 509.7, ALogP 6.07, HBA 5, HBD 2, PSA 84.08, QED 0.23
Compound (SMILES): CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1
InChIKey: JBAFEJCXHMAIBL-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed as inhibition of RAMH-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 442.57, ALogP 4.61, HBA 7, HBD 0, PSA 68.96, QED 0.42
Compound (SMILES): Cc1c(C(C)c2c(F)cccc2F)nc(SC2CCCC2)[nH]c1=O
InChIKey: UBGUQYHIHIWAKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase V179D mutant
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.43, ALogP 4.54, HBA 3, HBD 1, PSA 45.75, QED 0.82
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1
InChIKey: TVAWFBREUZKKRV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed as inhibition of RAMH-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 7.08 nM (pChEMBL 8.149999618530273)
Descriptors: MW 397.53, ALogP 4.82, HBA 5, HBD 0, PSA 46.84, QED 0.48
Compound (SMILES): Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: DWAOPDWPKFXRII-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 401.56, ALogP 4.63, HBA 5, HBD 0, PSA 45.15, QED 0.62
Compound (SMILES): Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1
InChIKey: NJPWXCCVGLUPFM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed as inhibition of RAMH-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 385.51, ALogP 4.59, HBA 5, HBD 0, PSA 46.32, QED 0.52
Compound (SMILES): Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GGGPOYPNHTZKFQ-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in HEK239 cells assessed as inhibition of RAMH-stimulated [35S]GTP-gamma-S binding
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VLKAMDZYTNJHHG-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]-N-alpha methyl histamine from rat H3 receptor expressed in C6 cells
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 382.51, ALogP 5.18, HBA 4, HBD 0, PSA 41.91, QED 0.49
Compound (SMILES): CCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIKey: KDBREDBLOZXWHK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 261.41, ALogP 3.94, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): C=CC(=O)c1ccc(CCCCCC)cc1
InChIKey: IINHTEWASPUCMH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of labeled SRC2-2 from human TRbeta expressed in BL21 (DE3) cells FP assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.32, ALogP 4.18, HBA 1, HBD 0, PSA 17.07, QED 0.38
Compound (SMILES): CCCC(=O)Nc1cccc2c1CCCC2
InChIKey: PEHCVQFCZRTAQG-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 217.31, ALogP 3.3, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(C(=O)C1CCCCC1)C1CCCCC1
InChIKey: ZWDFMOMBVDVEHE-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human intestinal carboxylesterase using o-nitrophenyl acetate as substrate after 5 mins by spectrophotometry
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 222.33, ALogP 3.29, HBA 2, HBD 0, PSA 34.14, QED 0.69