lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ccc(/C=N/N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KGWGRXBHCAFAIH-SFQUDFHCSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 334.47, ALogP 3.37, HBA 4, HBD 0, PSA 49.74, QED 0.48
Compound (SMILES): CCc1nnc(S)n1/N=C/c1ccc(N(C)c2ccccc2)cc1
InChIKey: ATSAFZZESPWYCT-CPNJWEJPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 337.45, ALogP 3.78, HBA 6, HBD 1, PSA 46.31, QED 0.57
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccc(C)cc2)nc1C
InChIKey: QQZDCLCEKRBMOS-NVNXTCNLSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 273.36, ALogP 3.41, HBA 5, HBD 1, PSA 54.35, QED 0.53
Compound (SMILES): CN(/N=C/c1ccc(O)cc1O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: CTJBFHNDPIQRLQ-CGOBSMCZSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 345.71, ALogP 3.64, HBA 5, HBD 2, PSA 68.95, QED 0.66
Compound (SMILES): C/C(N=Nc1ccccc1O)=N\Nc1nc2ccccc2s1
InChIKey: CHAMCTJXLJYKKS-JBOFOUQCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.37, ALogP 4.53, HBA 6, HBD 2, PSA 82.23, QED 0.32
Compound (SMILES): CN(C)c1ccc(/C=N/n2c(S)nnc2COc2ccccc2)cc1
InChIKey: YBNHLMOGQQZCNK-XDHOZWIPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 353.45, ALogP 3.09, HBA 7, HBD 1, PSA 55.54, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1cc2c(s1)-c1ccccc1CC2
InChIKey: YTVZLFNXDWIOAZ-BRJLIKDPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.43, ALogP 5.3, HBA 3, HBD 1, PSA 41.46, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1)N1CCOCC1
InChIKey: IIEIJVNOXXBHCL-OVVQPSECSA-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 504.64, ALogP 4.33, HBA 5, HBD 2, PSA 83.03, QED 0.18
Compound (SMILES): C=CCS/C(=N\n1cnc2ccccc2c1=O)N1CCCCC1
InChIKey: KEVDOQFNIBBHDJ-ZPHPHTNESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.44, ALogP 2.92, HBA 5, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CC/N=C1\Cn2c(nc3scc(-c4ccccc4)c3c2=O)CN1CC
InChIKey: RWGMLJPFNBJBEV-HMMYKYKNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.46, ALogP 3.38, HBA 5, HBD 0, PSA 50.49, QED 0.73
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(C)nn(-c4ccc(C)c(C)c4)c3O)cc2)s1
InChIKey: IVQVKEFZHUOPFV-ZMOGYAJESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 496.62, ALogP 4.47, HBA 9, HBD 2, PSA 122.36, QED 0.36
Compound (SMILES): CC(C)c1ccc(/C=N/Nc2ccc(C(=O)O)cc2)cc1
InChIKey: ZGNHQEHSPFTQOL-WOJGMQOQSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 < 160 nM (pChEMBL 6.796000003814697)
Descriptors: MW 282.34, ALogP 3.95, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccccc2O)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: MADBJVCCMXAZJJ-VULFUBBASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): COc1ccc2[nH]cc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2c1
InChIKey: VVGBJIHPXOUOIG-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 2.8, HBA 4, HBD 2, PSA 83.55, QED 0.55
Compound (SMILES): CCN(CC)CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O
InChIKey: BQYAHXUOHYYXCP-KOEQRZSOSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.58, ALogP 5.01, HBA 7, HBD 1, PSA 66.54, QED 0.3
Compound (SMILES): CN1c2ccsc2/C(=N/Nc2ccccc2)CS1(=O)=O
InChIKey: PPCBWAFGURGXMT-RVDMUPIBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.4, ALogP 2.34, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): Cc1ccccc1/N=C1\SC(CC(=O)Nc2ccc3ccccc3c2)C(=O)N1Cc1ccccn1
InChIKey: CCKTYTPEQBNMIC-PNOGMODKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69506 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 480.59, ALogP 5.7, HBA 5, HBD 1, PSA 74.66, QED 0.38
Compound (SMILES): Br.OCCn1c(-c2ccc(F)cc2)cs/c1=N\c1ccccc1
InChIKey: SSECFZHLUBDGPU-HGMLFDQWSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.38, ALogP 3.58, HBA 4, HBD 1, PSA 37.52, QED 0.79
Compound (SMILES): COc1ccc(OC)c(/C=N/n2c(S)nnc2COc2ccccc2)c1
InChIKey: PCTZCGOPIJPLCA-YBFXNURJSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 370.43, ALogP 3.05, HBA 8, HBD 1, PSA 70.76, QED 0.51
Compound (SMILES): COc1cc(/C=N/NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc([N+](=O)[O-])c1O
InChIKey: KOELPKSWMIZYTC-KBKYJPHKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 497.51, ALogP 3.23, HBA 8, HBD 4, PSA 168.18, QED 0.19
Compound (SMILES): CCOc1ccc(C/C(=N/CCO)C2=C(O)CC(C)(C)CC2=O)cc1OCC
InChIKey: TWLUGFNVGWZSFF-KQWNVCNZSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 389.49, ALogP 3.66, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): C=CCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1
InChIKey: MGCSHHLAOJGNEP-ZOUWJBNWSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 430.56, ALogP 0.11, HBA 8, HBD 1, PSA 87.36, QED 0.63
Compound (SMILES): COc1cc(/C=N/NC(=O)CCOc2ccccc2C)cc(Br)c1O
InChIKey: QGSDFMYNTWPQMN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 407.26, ALogP 3.39, HBA 5, HBD 2, PSA 80.15, QED 0.54
Compound (SMILES): Cc1oc(/N=C/c2ccc(Cl)cc2Cl)c(C#N)c1C
InChIKey: XWGMVBYXQUHELQ-CNHKJKLMSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 293.15, ALogP 4.83, HBA 3, HBD 0, PSA 49.29, QED 0.74
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1c[nH]c2ccccc12
InChIKey: QOKXNHAWFNPBCE-GIJQJNRQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 264.29, ALogP 2.33, HBA 3, HBD 2, PSA 70.14, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC=C1C(=O)CC(C)(C)CC1=O
InChIKey: ZZYQTYUUVQMFKG-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 349.45, ALogP 3.74, HBA 6, HBD 1, PSA 72.47, QED 0.5
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc(NC(=O)c2ccccc2Cl)c1
InChIKey: UNUMPWKTRKDVAY-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.86, ALogP 4.42, HBA 4, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): CCCNC(=O)Cn1c(=O)/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)s/c1=C\C(=O)C(C)(C)C
InChIKey: BXUSIJOVPNGAQQ-ALZGGJCBSA-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 497.57, ALogP 2.83, HBA 8, HBD 1, PSA 124.45, QED 0.38
Compound (SMILES): C/C(CC(=O)Nc1cccnc1)=N\NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIKey: SXCWRKLTZQLGAC-KEBDBYFISA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.77, ALogP 2.78, HBA 6, HBD 2, PSA 126.59, QED 0.46
Compound (SMILES): Cc1ccc(C)c(NC(=O)CCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)c1
InChIKey: JAQZBYQVFMGKSB-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.39, ALogP 2.79, HBA 6, HBD 3, PSA 133.93, QED 0.38
Compound (SMILES): C/C(=N\Nc1nc(N)cc(Cl)n1)c1ccc(Cl)c(Cl)c1
InChIKey: DWDNVNFJJHAFHA-KPSZGOFPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.61, ALogP 3.86, HBA 5, HBD 2, PSA 76.19, QED 0.51
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2O)nc1
InChIKey: KZBOZJYUPULZBU-VCHYOVAHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 364.43, ALogP 1.97, HBA 7, HBD 3, PSA 115.12, QED 0.51
Compound (SMILES): C/C(CC(=O)Nc1cc(Cl)ccc1Cl)=N\NC(=O)c1ccccc1Br
InChIKey: YVBBKZHKZKLGMU-LSHDLFTRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 443.13, ALogP 4.89, HBA 3, HBD 2, PSA 70.56, QED 0.51
Compound (SMILES): COc1cccc(/C=N/n2nnnc2N)c1OCc1ccccc1Cl
InChIKey: OUKKCKOGGVBSCZ-DJKKODMXSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.79, ALogP 2.38, HBA 8, HBD 1, PSA 100.44, QED 0.68
Compound (SMILES): COc1ccc(/C=N/CC2COc3ccccc3O2)cc1OC.Cl
InChIKey: HDYSUKLYYFJTDL-ZIOFAICLSA-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 313.35, ALogP 2.96, HBA 5, HBD 0, PSA 49.28, QED 0.8
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: RNLCIEBMEQDTCS-VIZOYTHASA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.26, ALogP 0.97, HBA 7, HBD 3, PSA 164.14, QED 0.31
Compound (SMILES): CCc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: UXDAOVPXEVJGSK-BUHFOSPRSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.51, ALogP 4.46, HBA 6, HBD 2, PSA 101.3, QED 0.41
Compound (SMILES): CC12CCC(C(=O)N(CSC(=S)N/N=C\c3ccccc3Cl)C1=O)C2(C)C
InChIKey: CETZOYBPMNXHSU-FBHDLOMBSA-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 423.99, ALogP 4.05, HBA 5, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): CCOC(=O)/C=N/c1c(N)n(C)c(=O)n(C)c1=O
InChIKey: VLIYOPACRJVEFT-LFYBBSHMSA-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 254.25, ALogP -1.07, HBA 8, HBD 1, PSA 108.68, QED 0.55
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1ccccc1[N+](=O)[O-]
InChIKey: VNKPQKKXMUFBHH-OQLLNIDSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.25, ALogP 1.75, HBA 5, HBD 1, PSA 97.49, QED 0.52
Compound (SMILES): COc1ccccc1/N=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: JMZBDXCPYBTTHJ-FSJBWODESA-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 356.39, ALogP 4.13, HBA 6, HBD 1, PSA 82.91, QED 0.56
Compound (SMILES): CO/N=C(/C)c1ccc(CC#N)s1
InChIKey: SOUFFSDRIPGARF-XFFZJAGNSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 194.26, ALogP 2.18, HBA 4, HBD 0, PSA 45.38, QED 0.55
Compound (SMILES): CNC(=S)N/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: CUXDVNJSDGYRNJ-UFFVCSGVSA-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 340.43, ALogP 3.26, HBA 3, HBD 2, PSA 41.35, QED 0.44
Compound (SMILES): C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)c1ccccc1O
InChIKey: AYILCHXFOUWIBL-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.34, ALogP 2.43, HBA 6, HBD 3, PSA 133.93, QED 0.42
Compound (SMILES): CCCCC1SC(N/N=C/c2cccs2)=NC1=O
InChIKey: JILUSASYHYQUNC-MDWZMJQESA-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 281.41, ALogP 2.86, HBA 5, HBD 1, PSA 53.82, QED 0.67
Compound (SMILES): O=c1/c(=C/c2ccco2)sc2nc(-c3ccccc3Br)nn12
InChIKey: WZWIBFRELVHJMP-WQLSENKSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.22, ALogP 2.72, HBA 6, HBD 0, PSA 60.4, QED 0.54
Compound (SMILES): COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(Br)c1O
InChIKey: VANNOQIAVNYVHP-DJKKODMXSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2649 nM (pChEMBL 5.579999923706055)
Descriptors: MW 435.3, ALogP 3.5, HBA 8, HBD 2, PSA 81.76, QED 0.46
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=N/O)c1
InChIKey: KJVZQBPFMPUQEW-GIJQJNRQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.21, ALogP 3.58, HBA 4, HBD 2, PSA 70.92, QED 0.48
Compound (SMILES): C/C(=N\O)C(=O)C(CN1CCCCC1)CN1CCCCC1
InChIKey: DIOOSUUGLJQHEO-SAPNQHFASA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 295.43, ALogP 1.99, HBA 5, HBD 1, PSA 56.14, QED 0.46
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2
InChIKey: KBVHDJIFLWXTDG-ZVBGSRNCSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 383.79, ALogP 3.8, HBA 6, HBD 1, PSA 85.95, QED 0.55
Compound (SMILES): COc1cc(O)sc1/C=N/c1ccc(Cl)cc1
InChIKey: NXIGRSUCNGBXTK-VGOFMYFVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 267.74, ALogP 3.87, HBA 4, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): CN(C[C@H](Cc1ccccc1)N(C[C@H](Cc1ccccc1)N(CCC(C)(C)C)N=O)N=O)N=O.[Na+]
InChIKey: VAHCDBDZYQKGAW-UKOKCHKQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 468.6, ALogP 5.23, HBA 6, HBD 0, PSA 98.01, QED 0.26
Compound (SMILES): COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12
InChIKey: UIDRWIIEELIULI-LICLKQGHSA-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 = 8844.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 281.31, ALogP 3.59, HBA 5, HBD 1, PSA 59.65, QED 0.59
Compound (SMILES): O=C(O)C=Cc1ccc(Cn2ccnc2)cc1
InChIKey: SHZKQBHERIJWAO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.25, ALogP 2.03, HBA 3, HBD 1, PSA 55.12, QED 0.81
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1sc2cc(Cl)ccc2c1Cl
InChIKey: JQSLLFZEXIZIEQ-QGMBQPNBSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 352.25, ALogP 4.31, HBA 4, HBD 1, PSA 46.39, QED 0.55
Compound (SMILES): O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1ccc2c(c1)OCO2
InChIKey: ZZOJYPSXAIOUPM-DENHBWNVSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 372.28, ALogP 2.64, HBA 6, HBD 1, PSA 77.74, QED 0.48
Compound (SMILES): COc1ccccc1/N=C/c1c(C)nn(-c2ccc(C)cc2C)c1O
InChIKey: DGUOQGADFXPVFT-CIAFOILYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.41, ALogP 4.26, HBA 5, HBD 1, PSA 59.64, QED 0.72
Compound (SMILES): Cc1ccc(/C=N\Nc2nc3cc(Cl)ccc3[nH]2)o1
InChIKey: APHKDARJIGKYFO-CHHVJCJISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 274.71, ALogP 3.56, HBA 4, HBD 2, PSA 66.21, QED 0.57
Compound (SMILES): CNc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1.Cl
InChIKey: MOWUIBGNOHGIRU-YLFUTEQJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.37, ALogP 3.01, HBA 9, HBD 3, PSA 130.26, QED 0.33
Compound (SMILES): O=C(O)COc1ccc(Br)cc1/C=N/O
InChIKey: KQGJMMVLCDHRAB-NYYWCZLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.07, ALogP 1.72, HBA 4, HBD 2, PSA 79.12, QED 0.5
Compound (SMILES): C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N/NC(=O)C1CC12CCC2
InChIKey: PQVDPFLEIKWYQB-ODLFYWEKSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 344.37, ALogP 2.61, HBA 5, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CCOC(=O)c1ccc(N2Cc3ccccc3/C2=N\C(=O)c2cccs2)cc1
InChIKey: XJDRFNXNLDXAGP-BSYVCWPDSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 4.53, HBA 4, HBD 0, PSA 58.97, QED 0.61
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CC(c3ccccc3)CC2=O)ccc1OC(=O)N(C)C
InChIKey: BMBZXYVRLJREKK-ZMOGYAJESA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 438.48, ALogP 2.22, HBA 6, HBD 1, PSA 100.54, QED 0.53
Compound (SMILES): Oc1ccc(/C=N/N2CCCCC2)cc1O
InChIKey: GLQKJUQBWCHQHG-UKTHLTGXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 220.27, ALogP 1.92, HBA 4, HBD 2, PSA 56.06, QED 0.59
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1c[nH]c2ccccc12
InChIKey: GMLPHXQGWJISDL-RGVLZGJSSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 292.34, ALogP 2.73, HBA 3, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2cccn2Cc2ccccc2F)cc1
InChIKey: FCPOYOKOLQMXBR-LPYMAVHISA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 366.47, ALogP 4.3, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): CC/N=c1\scc(-c2ccccc2)n1/N=C/c1ccccn1
InChIKey: ABYYMJRWMWVUQX-DONCZSHCSA-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 308.41, ALogP 3.41, HBA 5, HBD 0, PSA 42.54, QED 0.68
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)cc1O
InChIKey: VAGXEILWHSXRFT-IBWGPUADSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 263.32, ALogP 1.68, HBA 6, HBD 2, PSA 70.11, QED 0.81
Compound (SMILES): COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1=O
InChIKey: SQTXZQUPJDPRBX-HKOYGPOVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 452.51, ALogP 3.91, HBA 7, HBD 1, PSA 101.9, QED 0.59
Compound (SMILES): COc1ccc2cc(C(N)=O)/c(=N/NC(=O)c3ccco3)oc2c1
InChIKey: ROEVQSIWTPKKIA-MNDPQUGUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 327.3, ALogP 1.38, HBA 6, HBD 2, PSA 120.06, QED 0.7
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3nc4ccccc4[nH]3)c(Cl)nc2c1
InChIKey: ZKRUMXFCCXBUME-KEBDBYFISA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.8, ALogP 4.52, HBA 4, HBD 2, PSA 65.96, QED 0.33
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccco2)n1
InChIKey: HJJHAFQKCZPHLI-GZTJUZNOSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 3.49, HBA 5, HBD 1, PSA 63.31, QED 0.59
Compound (SMILES): C/C(=N\NC(=O)c1cc(Br)ccc1O)c1ccccn1
InChIKey: CHKQDHWITYZYQX-RQZCQDPDSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 334.17, ALogP 2.7, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): COc1ccc(C(=O)/N=c2\nc3ccccn3s2)cc1
InChIKey: YJQJZYOAAZRCDK-JQIJEIRASA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 285.33, ALogP 2.15, HBA 5, HBD 0, PSA 55.96, QED 0.72
Compound (SMILES): O=c1c2ccccc2nc(N/N=C/c2ccc(O)cc2)n1O
InChIKey: DFCLAOOVFIWIBJ-CXUHLZMHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.29, ALogP 1.79, HBA 7, HBD 3, PSA 99.74, QED 0.39
Compound (SMILES): Brc1ccccc1/C=N/Nc1ccc2ccccc2n1
InChIKey: IMZWHRDXHICNSJ-WOJGMQOQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 326.2, ALogP 4.44, HBA 3, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1ccc(Cn2cccc2/C=N/NC(=S)Nc2ccc(C)cc2)cc1
InChIKey: LFJNHROBAJAOQI-HYARGMPZSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.5, ALogP 4.47, HBA 3, HBD 2, PSA 41.35, QED 0.4
Compound (SMILES): O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1)c1ccncc1
InChIKey: PWDGBFZGNFZPBM-LPYMAVHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.44, ALogP 3.76, HBA 6, HBD 1, PSA 72.17, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(N)=S
InChIKey: NBVIEWBYTDFLHB-MDWZMJQESA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.25, ALogP 1.17, HBA 6, HBD 2, PSA 117.34, QED 0.36
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1CC2C=CC1C2
InChIKey: TZDQUZYIATYIIL-HPWKYORPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.18, ALogP 3.68, HBA 3, HBD 3, PSA 56.65, QED 0.29
Compound (SMILES): COCCN1Cc2cc3cc(C)ccc3nc2S/C1=N/c1cccc(OC)c1
InChIKey: DMGPQGJJPPJHIH-GHVJWSGMSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.51, ALogP 4.79, HBA 5, HBD 0, PSA 46.95, QED 0.62
Compound (SMILES): C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1ccco1
InChIKey: OHOZWMLATLVAIH-RCCKNPSSSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.41, ALogP 3.58, HBA 4, HBD 0, PSA 31.98, QED 0.69
Compound (SMILES): CCOC(=O)C(/C=N/c1cc(C)nn1-c1ccccc1)=C(/O)OCC
InChIKey: DYULNZITCSVEBQ-OISSKHQPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.38, ALogP 3.25, HBA 7, HBD 1, PSA 85.94, QED 0.36
Compound (SMILES): COCC/N=c1\scc(-c2cccs2)n1/N=C(\C)c1ccco1
InChIKey: QSEXTKQPFOPHJI-JFXMLQPQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.47, ALogP 3.69, HBA 7, HBD 0, PSA 52.02, QED 0.5
Compound (SMILES): CC1CCC/C(=N\NC(=S)Nc2ccccc2)C1
InChIKey: RQRCEVNKLAYFPF-DTQAZKPQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.39, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.63
Compound (SMILES): CN(C)/C=N/c1nc(-c2ccc3ccccc3c2)cs1
InChIKey: WTRMIIJZSVOYJC-GZTJUZNOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.38, ALogP 4.18, HBA 3, HBD 0, PSA 28.49, QED 0.53
Compound (SMILES): C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(Br)cc1
InChIKey: MFQPUFGHYQLDRC-WQRHYEAKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 319.21, ALogP 3.69, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): CCNc1nc(NCC)nc(N/N=C/c2ccc(O)c(OC)c2)n1
InChIKey: PYBDINXDOCCXQO-GIJQJNRQSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10950 nM (pChEMBL 4.960999965667725)
Descriptors: MW 331.38, ALogP 1.9, HBA 9, HBD 4, PSA 116.58, QED 0.43
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])cc(Br)c1O)C12CC3CCC(CC(C3)C1)C2
InChIKey: WILUWTLJUAVETM-UFFVCSGVSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 436.31, ALogP 4.12, HBA 5, HBD 2, PSA 104.83, QED 0.42
Compound (SMILES): Cc1ccsc1/C=N/Nc1ccc(C(=O)O)cc1
InChIKey: OFZVMVBCQIDHQW-RIYZIHGNSA-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 260.32, ALogP 3.2, HBA 4, HBD 2, PSA 61.69, QED 0.66