lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1n[nH]c(SCn2nnc3ccccc3c2=O)n1
InChIKey: YQAKUPFQWPAJMA-UHFFFAOYSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 275.3, ALogP 0.24, HBA 8, HBD 2, PSA 115.37, QED 0.66
Compound (SMILES): N#CC12COC3(CCCCC3C1(C#N)C#N)OC2=N
InChIKey: UNPBKPAANJMRCG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 256.26, ALogP 1.45, HBA 6, HBD 1, PSA 113.68, QED 0.7
Compound (SMILES): CCCCn1c(N)c(NCCC)c(=O)[nH]c1=O
InChIKey: UMNZSXZJKZGUQU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 240.31, ALogP 0.74, HBA 5, HBD 3, PSA 92.91, QED 0.68
Compound (SMILES): Cn1c2ccccc2c2cc(C(=O)OCC(=O)N3CC(=O)Nc4ccccc43)sc21
InChIKey: NCICBKOUGMFPRX-UHFFFAOYSA-N
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 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 419.46, ALogP 3.54, HBA 6, HBD 1, PSA 80.64, QED 0.52
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2CC(=O)N1CCCc2ccccc21
InChIKey: GQDUBRJIZQZKDI-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 355.48, ALogP 2.49, HBA 3, HBD 1, PSA 52.65, QED 0.91
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cccnc1
InChIKey: PUAOYMSGZGGOJW-VMPITWQZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.26, ALogP 2.64, HBA 4, HBD 1, PSA 85.13, QED 0.52
Compound (SMILES): O=C(Nc1ccccn1)c1ccc(CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: LBXNRCYCNGIQRA-UHFFFAOYSA-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 443.53, ALogP 4.73, HBA 4, HBD 1, PSA 79.37, QED 0.45
Compound (SMILES): Cn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
InChIKey: YAMCTSNYQQTZCI-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 350.43, ALogP 0.92, HBA 7, HBD 1, PSA 75.94, QED 0.75
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC[C@@]2(CCN(c3cccc(-c4ccccc4)c3)C2)C1
InChIKey: VBMCNQCKLYXCGD-SANMLTNESA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.59, ALogP 5.03, HBA 3, HBD 0, PSA 40.62, QED 0.58
Compound (SMILES): CCc1c(C(=O)N2CCCN(C)CC2)csc1C
InChIKey: FXEATNROWGBUOA-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 266.41, ALogP 2.4, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2O)c(OC)c1
InChIKey: FLTKACAQHANHKX-UHFFFAOYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 273.29, ALogP 2.66, HBA 4, HBD 2, PSA 67.79, QED 0.9
Compound (SMILES): Cc1ccc(NC(=O)Nc2nnc(-c3ccccc3)o2)cc1
InChIKey: LALMQWIIPNIIDJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 294.31, ALogP 3.69, HBA 4, HBD 2, PSA 80.05, QED 0.77
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(CC1)CCN(C(=O)Oc1ccccc1)CC2
InChIKey: ADPBKBWSXISJJW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.6, HBA 3, HBD 1, PSA 61.88, QED 0.81
Compound (SMILES): CCc1c(C(=O)Nc2ccc(OC)c(Cl)c2)[nH]c(C)c1C(C)=O
InChIKey: BHTGDPHUBVSVEC-UHFFFAOYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 334.8, ALogP 4, HBA 3, HBD 2, PSA 71.19, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1CN1CCc2sccc2C1
InChIKey: VVNCUSDLTDHHRH-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 416.55, ALogP 4.23, HBA 5, HBD 0, PSA 40.85, QED 0.49
Compound (SMILES): CCCn1c(-c2ccc(OC)cc2)nc2c(=O)n(C)c(=O)[nH]c21
InChIKey: PMYACIBSPJGDHE-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.35, ALogP 1.51, HBA 6, HBD 1, PSA 81.91, QED 0.79
Compound (SMILES): Cc1cccc(C(=O)Nc2c(C(=O)NCc3ccc(Cl)cc3)sc3nc(C)cc(C)c23)c1
InChIKey: XBAQOKUEMFNDJF-UHFFFAOYSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 463.99, ALogP 6.06, HBA 4, HBD 2, PSA 71.09, QED 0.38
Compound (SMILES): CCc1sc(C(=O)Nc2ncccc2O)cc1C
InChIKey: BYZMKNREIRLNCQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 262.33, ALogP 2.97, HBA 4, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): Cc1ccccc1-n1c(C)cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)c1C
InChIKey: CDWYCWUWGVGNDJ-PAMLCIOASA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.56, ALogP 5.71, HBA 4, HBD 1, PSA 61.45, QED 0.53
Compound (SMILES): COc1cccc(CNC(=O)c2cc3ccc4cccnc4c3[nH]2)c1
InChIKey: FQOBYRMLFNCDPU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.38, ALogP 3.65, HBA 3, HBD 2, PSA 67.01, QED 0.6
Compound (SMILES): CCn1c(Sc2ccc(N)cc2Cl)nc2ccccc21
InChIKey: FDLVLPJOYWAMMU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.82, ALogP 4.44, HBA 4, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)-c1ncc(C(=O)c3cc(Br)ccc3O)cc1CO2
InChIKey: CLKAFWBGKNKIEZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.24, ALogP 4.65, HBA 4, HBD 1, PSA 59.42, QED 0.64
Compound (SMILES): CN1C(=S)SC(C)(C)C1(C)NO
InChIKey: WCDNBOJCSSHTSM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.34, ALogP 1.42, HBA 4, HBD 2, PSA 35.5, QED 0.5
Compound (SMILES): COc1cccc(C2=NOC(C(=O)Nc3ccc4c(c3)OCO4)C2)c1
InChIKey: QXEBGFPCRQNRMT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 340.34, ALogP 2.56, HBA 6, HBD 1, PSA 78.38, QED 0.93
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1cccc(-n2cnnn2)c1
InChIKey: LBULVQIAQUOMQZ-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
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 Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50 = 16954 nM (pChEMBL 4.769999980926514)
Descriptors: MW 349.38, ALogP 2.43, HBA 8, HBD 1, PSA 98.48, QED 0.61
Compound (SMILES): c1ccc(-n2nnc3c(N4CCOCC4)ncnc32)cc1
InChIKey: GJQPNMSIKFOZTA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 282.31, ALogP 1.05, HBA 7, HBD 0, PSA 68.96, QED 0.7
Compound (SMILES): C=C/C(=C/C(=O)C[C@H](C)C[C@@H](C)CC[C@H](O)[C@H](C)C(=O)C[C@@H](O)[C@H](C)[C@@H](C)OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)CC
InChIKey: VAIBGAONSFVVKI-CIFLJJJCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 606.75, ALogP 3.95, HBA 10, HBD 3, PSA 164.5, QED 0.08
Compound (SMILES): COCCCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: DOIRJTALPNLSRO-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 449.53, ALogP 2, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCCC(C(=O)NCC2CCCO2)C1
InChIKey: TYICPZVACOFTOP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 304.41, ALogP 0.34, HBA 4, HBD 1, PSA 75.71, QED 0.79
Compound (SMILES): COc1cccc(C2(c3cccc(OC)c3)CC2C(=O)Nc2ccc(F)cc2)c1
InChIKey: JALDHDPJGYYZHA-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 391.44, ALogP 4.79, HBA 3, HBD 1, PSA 47.56, QED 0.66
Compound (SMILES): CCCC(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1-c1ccccc1
InChIKey: QLAJCJIKRQIHSK-UHFFFAOYSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.9, ALogP 5.69, HBA 5, HBD 0, PSA 44.12, QED 0.51
Compound (SMILES): O=C(CSc1nc[nH]n1)Nc1ccc(OCc2ccccc2)cc1
InChIKey: DGZHCSUGBYNGPE-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 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 340.41, ALogP 3.11, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): Cc1ccccc1OCCN1C(=O)c2ccccc2C1=O
InChIKey: ZEWFZUQZAKSPPP-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.31, ALogP 2.67, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): COCCn1c(C)cc(O)c(C(c2ccccc2OC)N2CCCCC2)c1=O
InChIKey: UCVZFPGYFKPGRZ-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.49, ALogP 3.09, HBA 6, HBD 1, PSA 63.93, QED 0.79
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1.O=CO
InChIKey: LMQUHXONPOVDHW-QOUQXEKYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638]
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 498.63, ALogP 3.35, HBA 4, HBD 3, PSA 90.54, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)CCc2nc3ccccc3s2)c(O)c1
InChIKey: NFSCEMOTSHOUBF-UHFFFAOYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 312.39, ALogP 3.88, HBA 4, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
InChIKey: QPUYIMLYYJDHLD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 492.96, ALogP 3.42, HBA 7, HBD 0, PSA 78.59, QED 0.44
Compound (SMILES): c1coc(CSCc2cn3cccnc3n2)c1
InChIKey: IXSXGQYKFGAUOB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 245.31, ALogP 2.76, HBA 5, HBD 0, PSA 43.33, QED 0.71
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1ccc2c(c1)nnn2C1CCCC1
InChIKey: WBJCPHSCPHFUHL-UHFFFAOYSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 350.42, ALogP 4.12, HBA 5, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIKey: DRTIOHBSDMHXQC-IRXDYDNUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 567.68, ALogP 3, HBA 9, HBD 4, PSA 177.81, QED 0.18
Compound (SMILES): Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12
InChIKey: ZJOADABWGYOXRG-UHFFFAOYSA-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 255.25, ALogP 3.39, HBA 3, HBD 1, PSA 56.23, QED 0.71
Compound (SMILES): O=C(Nc1ccccn1)c1cc2ccccc2o1
InChIKey: DUCXQFAHDINGEV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 238.25, ALogP 3.08, HBA 3, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): CC1CCCN(c2c([N+](=O)[O-])c(=O)oc3ccccc23)C1
InChIKey: KVHMPRDQCUDRKR-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 288.3, ALogP 2.94, HBA 5, HBD 0, PSA 76.59, QED 0.48
Compound (SMILES): COc1cccc(C(=O)NCCn2ccc3ccccc32)c1
InChIKey: GLPKFEYTIRMYNO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.35, ALogP 3.08, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1
InChIKey: JLRLDERCMLFYQQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.52, ALogP 2.22, HBA 5, HBD 1, PSA 84.94, QED 0.68
Compound (SMILES): CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2
InChIKey: FQRBTTQBGJJJFX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 548.59, ALogP 5.92, HBA 8, HBD 2, PSA 94.48, QED 0.37
Compound (SMILES): COC(=O)c1sc2nc(-c3ccccc3)c3c(c2c1N)CCCC3
InChIKey: UBUTZYDIZYOOSJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 338.43, ALogP 4.21, HBA 5, HBD 1, PSA 65.21, QED 0.71
Compound (SMILES): COc1ccc2cc(C)c3nnc(SCC(=O)Nc4cc(OC)c(OC)cc4C(=O)O)n3c2c1
InChIKey: XSUXIEYPCULTEO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.52, ALogP 3.65, HBA 9, HBD 2, PSA 124.28, QED 0.36
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCCNC(=O)c2nnc(Cc3cccc(Cl)c3)o2)CC1
InChIKey: BYSCUIKLHAGXHP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.42, ALogP 4.22, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): COc1ccc(NCc2nnc(SCc3ccccc3)n2-c2ccc(OC)cc2)cc1
InChIKey: IFJGGROVKISORJ-UHFFFAOYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 432.55, ALogP 5.19, HBA 7, HBD 1, PSA 61.2, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2
InChIKey: PDXHSCZCQBMWRE-UHFFFAOYSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.54, ALogP 6.5, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)C2CC2)n1)NC1CCCCC1
InChIKey: AGYOEGGYSUQREC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 368.44, ALogP 2.14, HBA 6, HBD 2, PSA 101.8, QED 0.81
Compound (SMILES): COc1cc(/C=C2\SC(=S)NC2=O)ccc1OS(=O)(=O)c1ccccc1
InChIKey: RVSHTIRVZIHMIC-GDNBJRDFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.49, ALogP 2.95, HBA 7, HBD 1, PSA 81.7, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: HLVKHXITUYLIIC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 243.69, ALogP 4.46, HBA 2, HBD 0, PSA 26.03, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccnc1
InChIKey: XPRKTJXRGMLVFX-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 355.38, ALogP 1.92, HBA 6, HBD 2, PSA 113.94, QED 0.72
Compound (SMILES): COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCNCC4)nc32)cc1
InChIKey: DNQNHMBKMMGDBJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 414.47, ALogP 2.26, HBA 8, HBD 1, PSA 85.17, QED 0.55
Compound (SMILES): Cc1nc2ccccc2c(O)c1CN(C)Cc1ccccc1
InChIKey: GJRLAFXGKXGLNH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 292.38, ALogP 3.88, HBA 3, HBD 1, PSA 36.36, QED 0.79
Compound (SMILES): C=CCN(C(=O)C1=NN(C2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIKey: HCTUMOINXPSMNJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 503.56, ALogP 2.4, HBA 9, HBD 0, PSA 143.15, QED 0.32
Compound (SMILES): FC(F)(F)c1cccc(-c2nnc(-c3ccccc3)c(N3CCOCC3)n2)c1
InChIKey: LIQNRJSXVNLBLB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.38, ALogP 4.06, HBA 5, HBD 0, PSA 51.14, QED 0.68
Compound (SMILES): CN1C(=O)C(O)=C(C(=O)c2ccc(Br)cc2)C1c1ccc(F)cc1
InChIKey: VWABZKYGVNYYPF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.21, ALogP 3.8, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CCC(CC)C(=O)Nc1cc(C)c2c(=O)oc3ccccc3c2n1
InChIKey: AWRBQKNDUQHGIE-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 324.38, ALogP 4.02, HBA 4, HBD 1, PSA 72.2, QED 0.58
Compound (SMILES): COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2S(C)(=O)=O)cc1
InChIKey: WHOCEWZWLHRUHU-UHFFFAOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): Cc1oc2c(C)c(O)ccc2c(=O)c1-c1ccc2ccccc2n1
InChIKey: SYRXYXARGXMWHC-UHFFFAOYSA-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 317.34, ALogP 4.33, HBA 4, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): NNC(=O)c1cc2c(s1)-c1cc(Cl)ccc1SC2
InChIKey: DCGQQIIOAKCWOK-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.8, ALogP 3.28, HBA 4, HBD 2, PSA 55.12, QED 0.48
Compound (SMILES): Cc1ccc(-c2nc(C(=O)Nc3cccc(C#N)c3)c3n2CCCCC3)cc1
InChIKey: AZVXXSYIBKGMDU-UHFFFAOYSA-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.46, ALogP 4.71, HBA 4, HBD 1, PSA 70.71, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]nc2c1C(=O)N(Cc1ccccc1)C2=O
InChIKey: APZKGENIDXMVMW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 299.29, ALogP 1.38, HBA 5, HBD 1, PSA 92.36, QED 0.68
Compound (SMILES): COc1ccc(N(Cc2c(C(F)(F)F)nn(C)c2Cl)S(=O)(=O)c2ccccc2)cc1
InChIKey: OFSBFCPWCJCQJI-UHFFFAOYSA-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.88, ALogP 4.5, HBA 5, HBD 0, PSA 64.43, QED 0.54
Compound (SMILES): CCc1ccccc1-n1c(C)nc2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: GOBYXWYAJVKFJU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.94, ALogP 5.52, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1
InChIKey: IAOBGROLZYCZLN-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 341.41, ALogP 4.92, HBA 4, HBD 1, PSA 47.04, QED 0.56
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1
InChIKey: ZBKDVNCWVURQKY-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 487.4, ALogP 5.72, HBA 4, HBD 2, PSA 75.27, QED 0.38
Compound (SMILES): COc1cc(OC)cc(-n2nc(C(=O)N3CC(C)CC(C)C3)c3ccccc3c2=O)c1
InChIKey: IGJPYMPOZGPXNG-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 421.5, ALogP 3.52, HBA 6, HBD 0, PSA 73.66, QED 0.64
Compound (SMILES): Brc1ccc(CN2CCSCC2)cc1
InChIKey: QRJPSPKQDYBMGV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.21, ALogP 3, HBA 2, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): Cc1n[nH]c(C)c1C(=O)CC1(O)C(=O)N(CCc2ccccc2)c2ccc(Br)cc21
InChIKey: ACLWQJSUQDQUFN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.35, ALogP 3.84, HBA 4, HBD 2, PSA 86.29, QED 0.54
Compound (SMILES): CCCCOc1ccc(-c2ncc([N+](=O)[O-])cn2)cc1
InChIKey: VPFJVPVIBWFCLC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 273.29, ALogP 3.23, HBA 5, HBD 0, PSA 78.15, QED 0.46
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: ANOUKDDKKWEMBP-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  4950 nM (pChEMBL 5.304999828338623)
Descriptors: MW 366.31, ALogP 1.13, HBA 7, HBD 2, PSA 161.55, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NN2C(=O)CSC2=S)cc1
InChIKey: OOMMKGOHXSIYHC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 308.43, ALogP 2.49, HBA 4, HBD 1, PSA 49.41, QED 0.85
Compound (SMILES): O=Cc1ccc(-n2cc(C=O)c3ccccc32)cc1
InChIKey: BUODRSAVHPDUHP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.27, ALogP 3.26, HBA 3, HBD 0, PSA 39.07, QED 0.67
Compound (SMILES): Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
InChIKey: DGQLVPJVXFOQEV-NGOCYOHBSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 492.39, ALogP -1.19, HBA 12, HBD 9, PSA 242.51, QED 0.15
Compound (SMILES): Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccco3)ccc21
InChIKey: ZVFBMUVQPCKFPX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 308.32, ALogP 1.2, HBA 6, HBD 1, PSA 94.45, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(CO)[C@@H]1CC2
InChIKey: HMPJUDGZKICNFY-KSZLIROESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.4, ALogP 3.7, HBA 2, HBD 1, PSA 29.46, QED 0.89
Compound (SMILES): COc1cccc2cc(C(=O)NCCc3c[nH]c4ccccc34)c(=O)oc12
InChIKey: DRJJBMDKAMCMNT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 2 mins by Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 362.39, ALogP 3.26, HBA 4, HBD 2, PSA 84.33, QED 0.53
Compound (SMILES): Cc1c(OC(C(=O)O)c2ccccc2)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: BGEVOTWGOHBDHG-UHFFFAOYSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 386.4, ALogP 4.97, HBA 4, HBD 1, PSA 76.74, QED 0.49
Compound (SMILES): COc1ccc(-c2cc(C(=O)Nc3cccc(O)c3)no2)cc1
InChIKey: RAWXJJQWLNGKQM-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 310.31, ALogP 3.31, HBA 5, HBD 2, PSA 84.59, QED 0.77
Compound (SMILES): c1nc(NCc2ccc3c(c2)OCO3)n[nH]1
InChIKey: NPGMTKIYCSSXFR-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17940 nM (pChEMBL 4.75)
Descriptors: MW 218.22, ALogP 1.15, HBA 5, HBD 2, PSA 72.06, QED 0.81
Compound (SMILES): Cc1ccccc1-c1nc(CS(=O)(=O)CC(=O)NCc2ccccc2)c(C)o1
InChIKey: BOMAVUCJPDMXJO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.48, ALogP 3.19, HBA 5, HBD 1, PSA 89.27, QED 0.66
Compound (SMILES): CCc1cc(O)nc(SCCC(F)=C(F)F)n1
InChIKey: TYGQZLJJCCUFER-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 264.27, ALogP 3.3, HBA 4, HBD 1, PSA 46.01, QED 0.65
Compound (SMILES): CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1
InChIKey: IUPDJZIXYDOLRL-AWEZNQCLSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 413.54, ALogP 4.82, HBA 7, HBD 1, PSA 77.25, QED 0.62
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccc(OC)cc3OC)CCCC2)cc1
InChIKey: PYUUOQUFFZSGOV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 355.43, ALogP 4.16, HBA 4, HBD 1, PSA 56.79, QED 0.85
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc2c(=O)n3nc(Nc4ccccc4OC)sc3nc2c1
InChIKey: KKJVCAFRKHGXHN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 466.57, ALogP 3.13, HBA 9, HBD 2, PSA 100.86, QED 0.39
Compound (SMILES): COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O
InChIKey: AEWHVTGTVLCLPQ-NDENLUEZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.36, ALogP 3.93, HBA 6, HBD 0, PSA 74.72, QED 0.39
Compound (SMILES): Cc1cc(Cl)ccc1OC(C)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
InChIKey: XJSYSXHTWIZCMQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 496.98, ALogP 4.8, HBA 6, HBD 2, PSA 110.28, QED 0.38
Compound (SMILES): Nc1c(N(CCC2=CCCCC2)C(=O)COc2ccc(F)cc2)c(=O)[nH]c(=O)n1Cc1ccccc1
InChIKey: VSTGUUOEJGWDFA-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 15791 nM (pChEMBL 4.800000190734863)
Descriptors: MW 492.55, ALogP 3.61, HBA 6, HBD 2, PSA 110.42, QED 0.44
Compound (SMILES): O=C(c1ccco1)N1CCn2c1nc1ccccc12
InChIKey: LPJUVMOAYGLXFX-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 253.26, ALogP 2.29, HBA 4, HBD 0, PSA 51.27, QED 0.67