lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491]
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(NCCc1ccccc1)C(c1cccs1)N(C(=O)CCl)c1cccc(Cl)c1
InChIKey: GGXKLNSXPSGXJU-UHFFFAOYSA-N
Target: YAP1-TEAD4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P46937
Assay: Covalent inhibition of GST-tagged TEAD4 (217 to 434 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells/FAM-labelled YAP1 (60 to 99 residues)(unknown origin) protein-protein interaction assessed as protein-compound adduct formation by measuring inhibition constant at 100 uM incubated for 0.5 to 6 hrs at 4 degree C followed by mass spectrometry analysis
Measurement: Ki = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 447.39, ALogP 5.07, HBA 3, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): CC(=O)Nc1cccc(C(=O)NNC(=O)c2nnc(O)c3ccccc23)c1
InChIKey: VZAJLTZOCIKTPY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 365.35, ALogP 1.37, HBA 6, HBD 4, PSA 133.31, QED 0.52
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: UBGXIKBNNGXOQF-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): COc1ccccc1Nc1cc2cc(Br)ccc2c(O)n1
InChIKey: BRQGBZKOHQRHQP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: PubChem BioAssay. Epi Absorbance-based biochemical high throughput dose response assay to identify inhibitors of human tyrosyl-DNA phosphodiesterase 2 (TDP2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10673 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.2, ALogP 4.46, HBA 4, HBD 2, PSA 54.38, QED 0.74
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: WEBGXDLTJWHSSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.74, ALogP 2.82, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): CCN1CCN(C(=S)c2ccc(O)c(OC)c2)CC1
InChIKey: SGSAAABEQAPDHG-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.39, ALogP 1.71, HBA 4, HBD 1, PSA 35.94, QED 0.85
Compound (SMILES): O=C(Nc1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(Cl)cc1
InChIKey: SONHVPLGNLUBDM-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of NOD-2 mediated NFkappaB activation in HEK293T cells assessed as inhibition of MDP-induced luciferase activity after 14 hrs by reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.89, ALogP 5.15, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1
InChIKey: SDBOHTUSWHIFDN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.57, ALogP 4.41, HBA 8, HBD 2, PSA 107.37, QED 0.34
Compound (SMILES): CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
InChIKey: GDXCTNPDYIIQKV-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 7989 nM (pChEMBL 5.099999904632568)
Descriptors: MW 338.41, ALogP 0.5, HBA 5, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): S=C(NN=Cc1ccccn1)N(Cc1ccccn1)Cc1ccccn1
InChIKey: AEEZWHXVVXFVAD-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 362.46, ALogP 2.78, HBA 5, HBD 1, PSA 66.3, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 37400 nM (pChEMBL 4.429999828338623)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  18460 nM (pChEMBL 4.734000205993652)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 36100 nM (pChEMBL 4.440000057220459)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIKey: GPQAMKRDGHYJDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 415.29, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: LAQGRWPEOFXCKF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.75, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at HA-epitope-tagged variant of GPR55E with serine enhanced C terminus (unknown origin) expressed in human U2OS cells assessed as increase in GFP-tagged beta arrestin2 recruitment after 75 mins by fluorescence assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC
InChIKey: ZGDFFSNVJPHUFQ-WOJGMQOQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit HePTP - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2085, AID521]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 478.93, ALogP 4.71, HBA 7, HBD 1, PSA 86.22, QED 0.44
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: HHGHBIFKWRNLAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 398.58, ALogP 4.11, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIKey: LLVSVPLTBJKUOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the GPR35 Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.53, ALogP 2.52, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): CCN(CC)CCN=C(S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1
InChIKey: UXDGHRWOHOPKIL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: Binding affinity to RAD52 (unknown origin) assessed as dissociation constant by Surface Plasmon Resonance
Measurement: Kd = 25800 nM (pChEMBL 4.590000152587891)
Descriptors: MW 428.65, ALogP 3.72, HBA 5, HBD 2, PSA 47, QED 0.38
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N(C)C)C(O)C(C)O1
InChIKey: MNZPHZWBCGOICS-UHFFFAOYSA-N
Target: Protein S100-A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P26447
Assay: PubChem BioAssay. S100A4: HTS Measured in Biochemical System Using Plate Reader - 7045-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 555.58, ALogP 1.63, HBA 11, HBD 4, PSA 163.06, QED 0.34
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): O=C(O)COc1ccccc1/C=N/NC(=O)c1ccc(-c2csc(Nc3ccc(Cl)cc3)n2)cc1
InChIKey: UBGXIKBNNGXOQF-UVHMKAGCSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID449727]
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 506.97, ALogP 5.43, HBA 7, HBD 3, PSA 112.91, QED 0.21
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Selective Antagonists of GPR55 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): O=C(O)COc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIKey: WEBGXDLTJWHSSK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.74, ALogP 2.82, HBA 4, HBD 2, PSA 84.86, QED 0.81
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 7680 nM (pChEMBL 5.119999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
InChIKey: GDXCTNPDYIIQKV-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 8568 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.41, ALogP 0.5, HBA 5, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 61100 nM (pChEMBL 4.210000038146973)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using Ac-Leu-Gly-(AMC)Lys-Ac as substrate
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2682, AID435027, AID449727, AID488884]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): Cc1nnc(-c2cccc3ccccc23)c2cn(-c3cccc(Br)c3)nc12
InChIKey: GPQAMKRDGHYJDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.29, ALogP 5.71, HBA 4, HBD 0, PSA 43.6, QED 0.37
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(F)cc1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: LAQGRWPEOFXCKF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 450.75, ALogP 4.73, HBA 3, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human brain CB1 receptor expressed in U2OS cells assessed as increase in beta arrestin recruitment after 60 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)cc1OCC
InChIKey: ZGDFFSNVJPHUFQ-WOJGMQOQSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 = 66400 nM (pChEMBL 4.179999828338623)
Descriptors: MW 478.93, ALogP 4.71, HBA 7, HBD 1, PSA 86.22, QED 0.44
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: HHGHBIFKWRNLAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 16800 nM (pChEMBL 4.775000095367432)
Descriptors: MW 398.58, ALogP 4.11, HBA 5, HBD 0, PSA 49.33, QED 0.76
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  15780 nM (pChEMBL 4.802000045776367)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Cc1cccc(N2CCN(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)c1C
InChIKey: LLVSVPLTBJKUOS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 401.53, ALogP 2.52, HBA 4, HBD 0, PSA 60.93, QED 0.79
Compound (SMILES): O=C(NC(NC(=S)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl)OCc1ccccc1
InChIKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 501.65, ALogP 5.9, HBA 3, HBD 3, PSA 62.39, QED 0.27
Compound (SMILES): Cc1ccc(C(C)C(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: YAFPZDPJHSGEQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 391.47, ALogP 3.78, HBA 5, HBD 0, PSA 68.34, QED 0.68
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCOc1ccc(CC(=O)N2CCC(n3nc(-c4ccccc4)oc3=O)CC2)cc1
InChIKey: PAOKFWIGURVSMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 407.47, ALogP 3.31, HBA 6, HBD 0, PSA 77.57, QED 0.63
Compound (SMILES): CC1CC(C)C(=NNC(N)=O)C(C(O)CC2CCC(=O)NC2=O)C1
InChIKey: GDXCTNPDYIIQKV-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  2534 nM (pChEMBL 5.5960001945495605)
Descriptors: MW 338.41, ALogP 0.5, HBA 5, HBD 4, PSA 133.88, QED 0.44
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 = 91800 nM (pChEMBL 4.039999961853027)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Cl)c1OCc1ccc(C(=O)O)cc1
InChIKey: IZWWOHRTZCJVGW-JMIUGGIZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID449726, AID488869]
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 451.88, ALogP 6.22, HBA 4, HBD 1, PSA 79.55, QED 0.32
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1
InChIKey: NQAXYXKWUOWLNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in U2OS cells assessed as increase in GFP-tagged beta arrestin recruitment after 75 mins by fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 479.56, ALogP 5.19, HBA 8, HBD 1, PSA 81.41, QED 0.34
Compound (SMILES): Nc1ccccc1/N=c1\ssnc1Cl
InChIKey: QPIGZOLUJQKPPR-FLIBITNWSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 243.74, ALogP 2.67, HBA 5, HBD 1, PSA 51.27, QED 0.62
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8017 nM (pChEMBL 5.099999904632568)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: PubChem BioAssay. Caspase 8 Counterscreen for Selectivity Fluorescent Measured in Biochemical System Using Plate Reader - 7052-05_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 13390 nM (pChEMBL 4.869999885559082)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(F)cc1.[Cl-]
InChIKey: QOPNBGVTLMPSKY-UHFFFAOYSA-M
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 378.64, ALogP 7.88, HBA 0, HBD 0, PSA 0, QED 0.19
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2ccc3c(c21)C(=O)C=CC3=O
InChIKey: IUPDQKLAXUTBLE-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 261.28, ALogP 3.27, HBA 3, HBD 0, PSA 39.07, QED 0.62
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of His6-tagged human recombinant Cdc25B catalytic domain (350 to 566 residues) expressed in Escherichia coli BL21 (D3) using OMFP substrate after 30 mins by spectrophotometry
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  15203.28 nM (pChEMBL 4.817999839782715)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 9329 nM (pChEMBL 5.03000020980835)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 34146 nM (pChEMBL 4.46999979019165)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent tim23-1 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 3770 nM (pChEMBL 5.420000076293945)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49836 nM (pChEMBL 4.302000045776367)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45
Compound (SMILES): Oc1nc(Nc2ccccc2Cl)cc2ccccc12
InChIKey: GZQSASCGRJKNOY-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.72, ALogP 4.34, HBA 3, HBD 2, PSA 45.15, QED 0.73
Compound (SMILES): O=C(NC1=CC(=O)c2ccccc2C1=O)c1ccccc1
InChIKey: BIVQBWSIGJFXLF-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 277.28, ALogP 2.38, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): COc1cc(/N=c2\ssnc2Cl)c(OC)cc1Cl
InChIKey: VOQMETKMNGYFQC-RAXLEYEMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.23, ALogP 3.76, HBA 6, HBD 0, PSA 43.71, QED 0.81
Compound (SMILES): O/N=C/c1cc(Cl)ccc1OCc1cccc2ccccc12
InChIKey: LOJFEEAHRJOSBF-RGVLZGJSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.77, ALogP 4.88, HBA 3, HBD 1, PSA 41.82, QED 0.42
Compound (SMILES): CCCc1sc(N/N=C/c2ccccn2)nc1-c1ccc(Br)cc1
InChIKey: AWUBMIIAJHGFQS-CIAFOILYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 401.33, ALogP 5.37, HBA 5, HBD 1, PSA 50.17, QED 0.45