lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(=O)Cn3c4ccccc4c(=O)c4ccccc43)c2C)cc1
InChIKey: FISFZWCOEIHCKY-OCSSWDANSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 462.55, ALogP 5.02, HBA 5, HBD 1, PSA 68.39, QED 0.23
Compound (SMILES): CN(C)/C=N/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: ZFTKQQUAKRUOJH-LGJNPRDNSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 439.87, ALogP 3.81, HBA 4, HBD 0, PSA 52.04, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2ccc[nH]2)cc1[N+](=O)[O-]
InChIKey: PDFCOENQIDHZPZ-NVNXTCNLSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 272.26, ALogP 2, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2-c2cccs2)cc1
InChIKey: KHKPJSCYXOJUCY-OQLLNIDSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): Oc1ccccc1/N=C/c1c[nH]nc1O
InChIKey: HHLTTWFOKRIVEK-VZUCSPMQSA-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 203.2, ALogP 1.57, HBA 4, HBD 3, PSA 81.5, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/CCC/N=C/c1c(C)nn(-c2ccccc2)c1S
InChIKey: AFSMTLISLHXATG-CTVDDJEBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 474.66, ALogP 5.18, HBA 8, HBD 2, PSA 60.36, QED 0.21
Compound (SMILES): O=C(N/N=C/c1cn(-c2cccs2)nc1-c1ccccc1)c1ccccc1Cl
InChIKey: PVTUMZHWOKQGQX-YDZHTSKRSA-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 406.9, ALogP 5.02, HBA 5, HBD 1, PSA 59.28, QED 0.37
Compound (SMILES): Cc1ccc(C(=O)N/N=C2\CCc3ccccc32)c(C)c1
InChIKey: ULUXQPHPQOPMLI-HTXNQAPBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 278.36, ALogP 3.38, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(OC)c(OC)c(OC)c3)c(=O)n2C1c1cccs1
InChIKey: MQTMDDXRQIEIKY-JWGURIENSA-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 562.67, ALogP 4.02, HBA 10, HBD 0, PSA 88.35, QED 0.3
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12
InChIKey: XLISJYYBOYOKPD-RQZCQDPDSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.36, ALogP 3.3, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): NC(=O)/C(=N\OC(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1
InChIKey: KKFZRIDKMCABNX-DEDYPNTBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 420.24, ALogP 3.21, HBA 7, HBD 1, PSA 107.78, QED 0.39
Compound (SMILES): CN(C)/N=C/c1ccc(Sc2ccccc2[N+](=O)[O-])o1
InChIKey: VTXLGLYUSHZADG-NTEUORMPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 291.33, ALogP 3.23, HBA 6, HBD 0, PSA 71.88, QED 0.48
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(CSc3nncn3C)cc2)cc(OC)c1O
InChIKey: LOKRJGKVCJCDAV-UFFVCSGVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.49, ALogP 2.59, HBA 9, HBD 2, PSA 110.86, QED 0.32
Compound (SMILES): CCCCCC/C(=N/O)c1ccccn1
InChIKey: IMBPTFHRKCPHPX-OWBHPGMISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 206.29, ALogP 3.23, HBA 3, HBD 1, PSA 45.48, QED 0.34
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: FTPOXDJGWYXGRB-HWPLOXAPSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.38, ALogP 4.11, HBA 5, HBD 1, PSA 97.74, QED 0.4
Compound (SMILES): Clc1ccc(Oc2cccc(/C=N/n3cnnc3)c2)cc1
InChIKey: RAPYCYNSEAIRJF-DJKKODMXSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 298.73, ALogP 3.61, HBA 5, HBD 0, PSA 52.3, QED 0.69
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CSc2nnc(C)n2-c2ccccc2)cc1
InChIKey: CCXPPBRHCHECEM-STBIYBPSSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 9844 nM (pChEMBL 5.010000228881836)
Descriptors: MW 507.62, ALogP 4.98, HBA 8, HBD 1, PSA 89.99, QED 0.18
Compound (SMILES): Cc1ccc2[nH]c(C)c(/C=N/Nc3nc4ccccc4s3)c2c1
InChIKey: NOVJVTWSDIFOFF-VXLYETTFSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.42, ALogP 4.84, HBA 4, HBD 2, PSA 53.07, QED 0.42
Compound (SMILES): CC(C)(C)c1nnc(N/N=C/c2ccc(Br)cc2)n(N)c1=O
InChIKey: HCAMUPBLNRWVKT-CAOOACKPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 365.24, ALogP 1.86, HBA 7, HBD 2, PSA 98.19, QED 0.49
Compound (SMILES): CCCCNC(=O)c1ccc(Cn2c(=S)[nH]c3c([nH]c4ccc(OC)cc43)c2=O)cc1
InChIKey: LMKJKZRQPQYEMZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 436.54, ALogP 4.13, HBA 5, HBD 3, PSA 91.91, QED 0.3
Compound (SMILES): O=C1CSC(=S)N1/N=C/C=C/c1ccccc1
InChIKey: RIFLNDCTXVHQQR-ZAUJTXRMSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.36, ALogP 2.55, HBA 4, HBD 0, PSA 32.67, QED 0.62
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(-c3ccccc3F)nc3ccccc23)c(O)c1
InChIKey: YYFHVWCXHGVOIK-FSJBWODESA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.38, ALogP 4.29, HBA 6, HBD 3, PSA 90.63, QED 0.37
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccco3)c(=O)n2C1c1cccs1
InChIKey: DWCQXZSEATZNGJ-JXAWBTAJSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  32791 nM (pChEMBL 4.484000205993652)
Descriptors: MW 462.55, ALogP 3.59, HBA 8, HBD 0, PSA 73.8, QED 0.43
Compound (SMILES): N#C/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1
InChIKey: MWWFOFPTOCNHDM-MHWRWJLKSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 258.28, ALogP 3.35, HBA 3, HBD 0, PSA 64.65, QED 0.48
Compound (SMILES): O=C(COc1cccc2cccnc12)N/N=C/c1ccc(O)cc1
InChIKey: UMKKGYQOTXNDBP-RGVLZGJSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  77000 nM (pChEMBL 4.113999843597412)
Descriptors: MW 321.34, ALogP 2.47, HBA 5, HBD 2, PSA 83.81, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)N/N=C\c2cc3c(cc2Br)OCO3)s1
InChIKey: UELVREKRQSKZNC-SOFYXZRVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 367.22, ALogP 3.31, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): Clc1cnc(N/N=C/c2cccs2)c(Cl)c1
InChIKey: JJEJCNORHGMLRR-MKMNVTDBSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.16, ALogP 3.9, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)ccc1O
InChIKey: CZGYUYJKKDKICM-FSJBWODESA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-Based HTS for Selective Antagonists for GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2026, AID2809, AID2814, AID2815, AID2820, AID2822, AID2835, AID2836, AID485277, AID485278, AID485282, AID485283, AID485285, AID485286, AID485287, AID488947]
Measurement: IC50 = 2685.96 nM (pChEMBL 5.570000171661377)
Descriptors: MW 394.48, ALogP 3.36, HBA 5, HBD 3, PSA 99.6, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)O/N=C/c2c(N3CCOCC3)n(C)c3ccccc23)cc1
InChIKey: TWWILJHCLWPXSB-HZHRSRAPSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Measure Toxicity of Compounds Not in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434946]
Measurement: EC50 = 22970 nM (pChEMBL 4.639999866485596)
Descriptors: MW 377.44, ALogP 3.51, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): CCOCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: XLBPDWDNFAIGNZ-RELWKKBWSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.42, ALogP 1.7, HBA 7, HBD 0, PSA 101.75, QED 0.5
Compound (SMILES): O=C(CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccc2c1OCCO2
InChIKey: MRECZZVLPOUDSN-IPPBACCNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 553.95, ALogP 4.48, HBA 6, HBD 1, PSA 97.3, QED 0.34
Compound (SMILES): O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O
InChIKey: ZZLAGWORHMFDPQ-KOEQRZSOSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 417.47, ALogP 4.48, HBA 6, HBD 1, PSA 88.2, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)Nc1cccc2nsnc12
InChIKey: QRTYYEYYXURINZ-OVCLIPMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 313.34, ALogP 2.55, HBA 6, HBD 3, PSA 99.5, QED 0.51
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1
InChIKey: WCVAWUUACBCEBY-RIYZIHGNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.34, ALogP 1.89, HBA 4, HBD 2, PSA 79.56, QED 0.28
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1cccc([N+](=O)[O-])c1
InChIKey: XPLCKSKYUPVDKC-JVCXMKTPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): Cc1c(NC(=S)N/N=C\c2ccccc2O)c(=O)n(-c2ccccc2)n1C
InChIKey: OAGNFKCWXVXZJD-NDENLUEZSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6129 nM (pChEMBL 5.2129998207092285)
Descriptors: MW 381.46, ALogP 2.51, HBA 6, HBD 3, PSA 83.58, QED 0.37
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc3scc(-c4ccccc4)c23)c1O
InChIKey: SHKPGEAUAUBOMX-AUEPDCJTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.44, ALogP 4.52, HBA 7, HBD 2, PSA 79.63, QED 0.4
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/N1CCN(c2ccccn2)CC1
InChIKey: FZNNISGQTKDUIM-WANMUPLOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.28, ALogP 3.63, HBA 4, HBD 0, PSA 31.73, QED 0.77
Compound (SMILES): CCNC(=S)N/N=C/c1ccco1
InChIKey: SRSVSAGXHKFOOZ-UXBLZVDNSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 197.26, ALogP 1.1, HBA 3, HBD 2, PSA 49.56, QED 0.43
Compound (SMILES): CCC/C=N/NC(=O)c1cc(Br)ccc1O
InChIKey: HTPPEBFIXADQMO-AWNIVKPZSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.14, ALogP 2.67, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1
InChIKey: MWBHUXDVKMRAGZ-BRJLIKDPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 442.83, ALogP 4.85, HBA 6, HBD 2, PSA 97.22, QED 0.23
Compound (SMILES): O=S(=O)(N/N=C1/CC(c2ccccc2)Oc2ccccc21)c1ccc(Br)cc1
InChIKey: VNWTYPOBKJWJPR-NMWGTECJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 457.35, ALogP 4.66, HBA 4, HBD 1, PSA 67.76, QED 0.58
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc(Cl)c1Cl
InChIKey: PEWIQCXQGPNESB-GIDUJCDVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.14, ALogP 2.11, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O/N=C/c1cc(Br)cc(Br)c1OCc1ccccc1
InChIKey: GGVNHOQVKLJMLN-CAOOACKPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.06, ALogP 4.6, HBA 3, HBD 1, PSA 41.82, QED 0.48
Compound (SMILES): Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(N)=S)c1C
InChIKey: MFALVTJWONSZMV-GIJQJNRQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.43, ALogP 2.88, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): C/C(=C\C(=O)c1ccc(Br)cc1)NCc1ccc2c(c1)OCO2
InChIKey: OVQZQYQEMFSWAC-XYOKQWHBSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 374.23, ALogP 4.05, HBA 4, HBD 1, PSA 47.56, QED 0.63
Compound (SMILES): CCNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)cc2)c1C
InChIKey: ZLCZLOPVTKAENK-VXLYETTFSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.88, ALogP 3.57, HBA 3, HBD 2, PSA 41.35, QED 0.51
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1
InChIKey: WUFJCPLREDXMJU-XLVZBRSZSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 536.46, ALogP 7.28, HBA 6, HBD 1, PSA 76.71, QED 0.34
Compound (SMILES): C/C(=N\OCC(=O)N/N=C/c1ccc(C)cc1O)c1cccs1
InChIKey: UNJAFLKVOUSZHJ-OHJMVEGPSA-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 331.4, ALogP 2.65, HBA 6, HBD 2, PSA 83.28, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C2\CC3CC=CC23)c([N+](=O)[O-])c1
InChIKey: GCEQJUADWFNJDR-NTCAYCPXSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 288.26, ALogP 2.87, HBA 6, HBD 1, PSA 110.67, QED 0.52
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Cl)c3)o2)[nH]n1
InChIKey: FPYMBGVGOHUINP-GIJQJNRQSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 328.76, ALogP 3.4, HBA 4, HBD 2, PSA 83.28, QED 0.57
Compound (SMILES): O=C(Cc1cccc2ccccc12)N/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIKey: GPCDQJAYDSMOAV-CQBCOIIOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 359.39, ALogP 4.11, HBA 4, HBD 1, PSA 84.6, QED 0.41
Compound (SMILES): CC(/C=N/NC(=O)c1ccco1)=C\c1ccccc1
InChIKey: YPOUSYHVAVAKGG-SKZWUVKFSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.29, ALogP 3.1, HBA 3, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)ccc1O
InChIKey: JUQCGNZHCKCJLH-OQLLNIDSSA-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 243.27, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(C)C)c1
InChIKey: QKTYKIFGPPACBD-LPYMAVHISA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 357.84, ALogP 4.09, HBA 3, HBD 2, PSA 70.56, QED 0.62
Compound (SMILES): COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N
InChIKey: JTNAFXIQJPGICF-AUEPDCJTSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 425.83, ALogP 4.68, HBA 8, HBD 1, PSA 126.58, QED 0.33
Compound (SMILES): Cc1c(O)ccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1O
InChIKey: OXQVIYPYBCNQNB-VIZOYTHASA-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 288.26, ALogP 2.16, HBA 7, HBD 3, PSA 120.88, QED 0.45
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1cc(C)[nH]n1)=C\c1ccccc1
InChIKey: CSRRLOZTJJYBPL-VFOYLBQGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 324.41, ALogP 3.2, HBA 6, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): O=C(CN1CC(c2ccccc2)CC1=O)N/N=C/c1cc(Br)ccc1O
InChIKey: LSBJKQQJFCXWKZ-UFFVCSGVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 416.28, ALogP 2.62, HBA 4, HBD 2, PSA 82, QED 0.58
Compound (SMILES): O=[N+]([O-])C(=C\Nc1ccccc1O)/C=N/c1ccccc1O
InChIKey: NZPHMFNIALMFGE-MMWOBTGRSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.29, ALogP 3.03, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): CCn1cc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(C)n1
InChIKey: FVRDBSJIMMBAPE-KLCRIKRISA-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 498.24, ALogP 4.4, HBA 4, HBD 1, PSA 59.28, QED 0.33
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1O
InChIKey: XYFHFTMMDCERTL-CXUHLZMHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 3.46, HBA 6, HBD 2, PSA 66.74, QED 0.57
Compound (SMILES): COC(=O)c1sccc1-c1ccc(/C=N/OC(=O)c2ccccc2)o1
InChIKey: IPXWQOWACMOFLH-YBFXNURJSA-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 355.37, ALogP 3.99, HBA 7, HBD 0, PSA 78.1, QED 0.3
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1cccc2ccccc12
InChIKey: PJDUKSBRWQYPCT-LICLKQGHSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 294.31, ALogP 1.96, HBA 4, HBD 3, PSA 90.37, QED 0.51
Compound (SMILES): Oc1cccc(/C=N/Nc2cccc3cccnc23)c1
InChIKey: QZWAXTKQEOEKLZ-WOJGMQOQSA-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 263.3, ALogP 3.39, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): O=C(N/N=C/C=C/c1ccccc1)c1cccc(Br)c1
InChIKey: LWWAKCSHQRUUFN-OKSYWBHRSA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.2, ALogP 3.88, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=c1oc2ccccc2nc1/C=C(O)/C=C\c1ccccc1
InChIKey: SLKUYXGMWFCOTI-QDUUWUCGSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 291.31, ALogP 3.8, HBA 4, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12
InChIKey: AZPWNSJYJPJNGC-RWPZCVJISA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 422.49, ALogP 4.96, HBA 5, HBD 1, PSA 72.27, QED 0.41
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(Cl)nn2)c(O)c1O
InChIKey: PJTJMBGVLYBKCZ-WLRTZDKTSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 50036 nM (pChEMBL 4.300000190734863)
Descriptors: MW 280.67, ALogP 1.69, HBA 7, HBD 4, PSA 110.86, QED 0.39
Compound (SMILES): Clc1ccc(N/N=C/c2cccnc2)cc1
InChIKey: WQWTYNSIOFZNGG-OQLLNIDSSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 231.69, ALogP 3.18, HBA 3, HBD 1, PSA 37.28, QED 0.65
Compound (SMILES): Cc1ccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccc(C)cc2)cc1
InChIKey: YGGROYNIMDULAN-LTGZKZEYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.79, ALogP 4.56, HBA 5, HBD 1, PSA 68.12, QED 0.82
Compound (SMILES): COc1ccc2cc(/C=N/NC(=O)c3ccc(CN(c4cccc(Cl)c4Cl)S(C)(=O)=O)cc3)c(Cl)nc2c1
InChIKey: FLANXKCBZYCFRD-AMVVHIIESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 591.9, ALogP 5.93, HBA 6, HBD 1, PSA 100.96, QED 0.16
Compound (SMILES): Cc1ccc2nc(Cl)c(/C=N/Nc3nc(C)cc(C)n3)c(=O)n2c1
InChIKey: KWHNNQSFQZCLFS-CNHKJKLMSA-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 342.79, ALogP 2.51, HBA 7, HBD 1, PSA 84.54, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: QJQGUFYHMINENT-IYYXFVMZSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 436.52, ALogP 3.87, HBA 9, HBD 1, PSA 112.68, QED 0.4
Compound (SMILES): CCCOc1ccc(/C=N/Nc2cccc([N+](=O)[O-])c2)c(O)c1
InChIKey: FCHNELCENSWOQH-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.33, ALogP 3.54, HBA 6, HBD 2, PSA 96.99, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccccc1N/N=C\c1ccccc1Cl
InChIKey: VMYPXLBUMROAIU-DHDCSXOGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 275.7, ALogP 3.69, HBA 4, HBD 1, PSA 67.53, QED 0.53
Compound (SMILES): Oc1c(/C=N/c2ccccc2Cl)[nH]c2ccccc12
InChIKey: SNVYDTZLVCXBJZ-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.72, ALogP 4.28, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1/N=C/c1ccco1
InChIKey: CZCTZTYYNZHVCU-OVCLIPMQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.76, ALogP 3.36, HBA 6, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): COc1cccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)c1
InChIKey: VBJGCMWFXCEZSO-GYHWCHFESA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 394.43, ALogP 3.29, HBA 6, HBD 2, PSA 93.29, QED 0.69
Compound (SMILES): Cc1cc(SCC(=O)N/N=C/c2ccco2)nc2ccccc12
InChIKey: KBIAAFSORHPISW-VCHYOVAHSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.39, ALogP 3.38, HBA 5, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc(C(=O)O)cc3)c2)cc1
InChIKey: GYHOPPAVSNRXHI-HYARGMPZSA-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 410.45, ALogP 3.91, HBA 6, HBD 2, PSA 105.06, QED 0.35
Compound (SMILES): O=C(O)c1cccc(N/N=C/C2=C(Cl)c3cc(Cl)ccc3SC2)c1
InChIKey: AGVUNFQPIWHNIU-DNTJNYDQSA-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 379.27, ALogP 5.19, HBA 4, HBD 2, PSA 61.69, QED 0.57
Compound (SMILES): COc1ccc(/C(O)=C/C=N/c2cccc(C)n2)cc1OC
InChIKey: JGKNKBBHEFQHOQ-XYZJYNETSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 298.34, ALogP 3.71, HBA 5, HBD 1, PSA 63.94, QED 0.67
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1cccc2ccccc12
InChIKey: PHJQAJXXAJYUHK-CCEZHUSRSA-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 318.44, ALogP 5.6, HBA 2, HBD 2, PSA 24.06, QED 0.48
Compound (SMILES): O=C(COc1cccc(Cl)c1)N/N=C\c1cc2ccccc2nc1Cl
InChIKey: KEDZDFCQVILRRZ-FBHDLOMBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.23, ALogP 4.07, HBA 4, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): CN1C(=O)/C(=N\c2ccc(O)cc2)c2c3ccccc3c(O)c3cccc1c23
InChIKey: VPOONYWIGVSBME-FLFQWRMESA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 368.39, ALogP 4.5, HBA 4, HBD 2, PSA 73.13, QED 0.49
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2cccc(C(=O)O)c2)cc1
InChIKey: OTUKGIWQURYYMZ-LICLKQGHSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 32590 nM (pChEMBL 4.489999771118164)
Descriptors: MW 329.38, ALogP 2.71, HBA 4, HBD 3, PSA 82.95, QED 0.44
Compound (SMILES): COc1cc(C(=O)O/N=C2/C=C(C)C(=O)C=C2C)cc(OC)c1OC
InChIKey: ASQNBYMCDOCGTP-UYRXBGFRSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50  4748.84 nM (pChEMBL 5.322999954223633)
Descriptors: MW 345.35, ALogP 2.7, HBA 7, HBD 0, PSA 83.42, QED 0.46
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)o2)ccc1Cl
InChIKey: OWKUHKATGLRDHZ-AWQFTUOYSA-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 386.75, ALogP 4.05, HBA 7, HBD 2, PSA 130.86, QED 0.37
Compound (SMILES): CNC(=S)N/N=C/c1cc(C)n(-c2ccc(Cl)c(Cl)c2)c1C
InChIKey: HAUKRVZDWYTRIG-UFWORHAWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 355.29, ALogP 3.83, HBA 3, HBD 2, PSA 41.35, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=S)NC2CC3CCC2C3)ccc1O
InChIKey: GOOGNNJDJPBQBT-RQZCQDPDSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 2.39, HBA 4, HBD 3, PSA 65.88, QED 0.45
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccc(OC)c(OC)c2)/c(=N/c2ccc(F)cc2)s1
InChIKey: IHTKABADEZYSSI-LNVKXUELSA-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 430.46, ALogP 3.13, HBA 8, HBD 0, PSA 79.12, QED 0.56
Compound (SMILES): Oc1ccc(Br)cc1/C=N/n1cnc2ccccc21
InChIKey: VUPLVNXXLZLDAX-CAOOACKPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.16, ALogP 3.39, HBA 4, HBD 1, PSA 50.41, QED 0.74