lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1
InChIKey: UOSITHFJMUAPBQ-LFVJCYFKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 453.52, ALogP 3.05, HBA 6, HBD 1, PSA 97.3, QED 0.4
Compound (SMILES): C=CCc1c(C)nc(C)nc1N/N=C/c1ccc([N+](=O)[O-])cc1.Cl
InChIKey: BFHAEMAYRHSVBH-LZMXEPDESA-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 311.35, ALogP 3.18, HBA 6, HBD 1, PSA 93.31, QED 0.38
Compound (SMILES): CC(C)(C)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O.Cl
InChIKey: ZCYVOJHUYUEUEW-AWFSDRIXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 271.7, ALogP 2.68, HBA 5, HBD 2, PSA 87.76, QED 0.5
Compound (SMILES): FC(F)(F)c1ccccc1/C=N/Nc1ccccn1
InChIKey: QWTCSBKBJCYERN-GIJQJNRQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.24, ALogP 3.55, HBA 3, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)[nH]n2)cc1OC
InChIKey: VOADUCNXWYAILJ-ZMOGYAJESA-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 408.5, ALogP 3.66, HBA 5, HBD 2, PSA 88.6, QED 0.56
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)CCCNc2ccc(C)cc2)c1O
InChIKey: MOUFTZXKPJIVSJ-HZHRSRAPSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9910 nM (pChEMBL 5.004000186920166)
Descriptors: MW 351.45, ALogP 3.77, HBA 4, HBD 3, PSA 73.72, QED 0.28
Compound (SMILES): CC(C)/C=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: GKILDZIQWMKYIG-VIZOYTHASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 324.25, ALogP 4.63, HBA 4, HBD 1, PSA 37.28, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2cccc(NC(=O)c3ccc(F)cc3)c2)c(OC)c1
InChIKey: LKVFRYFNGCWALG-JFLMPSFJSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 435.46, ALogP 4.25, HBA 5, HBD 2, PSA 89.02, QED 0.43
Compound (SMILES): COc1cccc(N/N=C2/C(=O)Nn3c2nc(C)cc3=O)c1
InChIKey: UIDWEEDDPWUJMC-SFQUDFHCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 299.29, ALogP 0.46, HBA 7, HBD 2, PSA 97.61, QED 0.8
Compound (SMILES): COc1ccc(-c2c/c(=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc3o2)cc1
InChIKey: DDEYQXWHUSNBFG-NFFVHWSESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437.5, ALogP 5.14, HBA 6, HBD 0, PSA 61.66, QED 0.39
Compound (SMILES): Cc1scc(C(=O)N/N=C/c2ccsc2)c1C
InChIKey: SEFLPDGXFQMXCS-WLRTZDKTSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 264.38, ALogP 3.19, HBA 4, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): NC(=O)COc1cccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)c1
InChIKey: POHFOKYIFJGGSS-LPYMAVHISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 > 1108 nM (pChEMBL 5.954999923706055)
Descriptors: MW 362.39, ALogP 2.11, HBA 5, HBD 2, PSA 98.71, QED 0.5
Compound (SMILES): COc1ccc(/C=N/Nc2nc3ccccc3[nH]2)c(OC)c1OC
InChIKey: UJLHGUOSFNLMBK-VCHYOVAHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.36, ALogP 3.03, HBA 6, HBD 2, PSA 80.76, QED 0.54
Compound (SMILES): O=C(CN1CCOCC1)N/N=C/c1ccc(C(=O)O)cc1
InChIKey: ABZOHHUQMWCWCD-OQLLNIDSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.31, ALogP 0.17, HBA 5, HBD 2, PSA 91.23, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)[nH]n1
InChIKey: NHCNHNRZDRIZPO-AOKOCQCDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 299.29, ALogP 2.06, HBA 5, HBD 2, PSA 113.28, QED 0.5
Compound (SMILES): CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)C1c1ccc(O)cc1
InChIKey: NMSFRKGEMRYGAN-OQKWZONESA-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 361.4, ALogP 4.36, HBA 5, HBD 2, PSA 79.12, QED 0.8
Compound (SMILES): Cc1ccc(CN2CCN(CC(=O)N/N=C/c3ccccc3F)CC2)cc1
InChIKey: MSFGVUALBGAALG-OEAKJJBVSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 368.46, ALogP 2.4, HBA 4, HBD 1, PSA 47.94, QED 0.63
Compound (SMILES): Cc1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)o1
InChIKey: CCFNMCDSUFVNST-CXUHLZMHSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 279.3, ALogP 2.89, HBA 6, HBD 1, PSA 76.2, QED 0.59
Compound (SMILES): COC(=O)N/N=C1/C/C(=N\NC(=O)OC)c2ccccc21
InChIKey: QHCFRXZWHKEGQW-YCRUPXPOSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.28, ALogP 1.21, HBA 6, HBD 2, PSA 101.38, QED 0.8
Compound (SMILES): C/C(=N\Nc1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: WUYPIYDVOGKXQL-VXLYETTFSA-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 294.28, ALogP 4.25, HBA 3, HBD 2, PSA 44.62, QED 0.66
Compound (SMILES): O=C(CCc1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: DZHQBJYWFJKPNM-RGVLZGJSSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for PERK inhibitors: Dose response cell-based high throughput screening assay to measure inhibition of PERK at 6 hours. (Class of assay: confirmatory) [Related pubchem assays: 1522, 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 341.37, ALogP 1.3, HBA 5, HBD 4, PSA 111.02, QED 0.45
Compound (SMILES): CC(C)CNC(=O)CC(=O)N/N=C/c1cccs1
InChIKey: ZQYFZEQLKBFEMS-RIYZIHGNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.35, ALogP 1.36, HBA 4, HBD 2, PSA 70.56, QED 0.46
Compound (SMILES): CCn1/c(=N/C(=O)C2COc3ccccc3O2)sc2c(C)ccc(OC)c21
InChIKey: SVMANXRCEQIMLV-MRCUWXFGSA-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 384.46, ALogP 3.31, HBA 6, HBD 0, PSA 62.05, QED 0.7
Compound (SMILES): C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: OJOIAEQPKPGQIW-YZSQISJMSA-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 538.1, ALogP 2.91, HBA 7, HBD 2, PSA 95.5, QED 0.33
Compound (SMILES): COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1/N=C/c1c(C)nn(-c2ccccc2)c1O
InChIKey: AUSHKZQFDAGORY-WGOQTCKBSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.56, ALogP 4.75, HBA 7, HBD 2, PSA 105.81, QED 0.37
Compound (SMILES): Clc1ccccc1CN1CCN(/N=C/C=C\c2ccco2)CC1
InChIKey: KVKNNWCEKLSEQH-QZMFMALVSA-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 329.83, ALogP 3.75, HBA 4, HBD 0, PSA 31.98, QED 0.78
Compound (SMILES): CNC(=O)/C(C#N)=c1\s/c(=C/C(=O)OC)c(=O)n1-c1ccccc1
InChIKey: DWOXOLJEIWWYBF-VRDXCEGKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 343.36, ALogP -0.73, HBA 7, HBD 1, PSA 101.19, QED 0.74
Compound (SMILES): CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1
InChIKey: GABJJNLDXKNMBV-SSZFMOIBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 0.93, HBA 6, HBD 1, PSA 82.86, QED 0.48
Compound (SMILES): BrC(=C\c1ccccc1)/C=N/n1cnnc1
InChIKey: ZXCWSHQQPVKZDQ-UGXGCEEVSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 277.13, ALogP 2.55, HBA 4, HBD 0, PSA 43.07, QED 0.81
Compound (SMILES): O=C(O)c1cc(N/N=C/c2c[nH]c3ccccc23)ccc1Cl
InChIKey: PAJNKOSCHOIXQH-DJKKODMXSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 313.74, ALogP 3.97, HBA 3, HBD 3, PSA 77.48, QED 0.5
Compound (SMILES): Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(NCCO)nc12
InChIKey: TXFWUHPJUNROKH-UDWIEESQSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.37, ALogP 2.16, HBA 6, HBD 2, PSA 78.99, QED 0.71
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(N/N=C/c3cccc(O)c3)c([N+](=O)[O-])c2)cc1
InChIKey: TZWNJNJPPPAUGQ-LPYMAVHISA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 390.4, ALogP 4.31, HBA 6, HBD 3, PSA 116.86, QED 0.33
Compound (SMILES): O=C1CC2c3ccccc3CCN2C(=O)C1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIKey: ZCXFSGQWTAFNFC-RPPGKUMJSA-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 416.4, ALogP 3.92, HBA 4, HBD 0, PSA 58.97, QED 0.43
Compound (SMILES): CC(/C=C/c1ccco1)=N\NC(=O)c1cccnc1
InChIKey: XBWPZJMPCZZRSM-NHTOTWMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): O=C(N/N=C/C1CC2CCC1C2)c1c[nH]c2ccccc12
InChIKey: MPCFNUBUCZFVAW-DJKKODMXSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.36, ALogP 3.32, HBA 2, HBD 2, PSA 57.25, QED 0.66
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cccs1
InChIKey: XZRHAUPXEHCGFW-VOANPMSRSA-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 335.23, ALogP 3.9, HBA 3, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccccc3OC)nnn2-c2nonc2N)cc1
InChIKey: ZQZXIVBETAHLRB-ZMOGYAJESA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 462.47, ALogP 2.46, HBA 11, HBD 2, PSA 155.57, QED 0.3
Compound (SMILES): COCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
InChIKey: SBZTVYDRWVPMTK-SZXQPVLSSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 427.46, ALogP 2.61, HBA 7, HBD 0, PSA 101.75, QED 0.36
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/C=C/c1ccco1
InChIKey: CQJBZPDDNPDNNX-DVTHBBLZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.34, ALogP 2.77, HBA 7, HBD 1, PSA 69.1, QED 0.59
Compound (SMILES): CC(=O)C1C2c3ccccc3OC1(C)N=c1s/c(=C/c3cnn(C)c3)c(=O)n12
InChIKey: HHSKFNXYEFVZNC-OVCLIPMQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 394.46, ALogP 1.01, HBA 8, HBD 0, PSA 78.48, QED 0.65
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: NHUULTHHMBMAKS-WPWMEQJKSA-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 439.52, ALogP 4.4, HBA 6, HBD 2, PSA 82.75, QED 0.36
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2ccccc2O)C1N(O)C(=O)Nc1ccccc1
InChIKey: KFLUGPSBBUTIJA-UDWIEESQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.53, ALogP 4.09, HBA 6, HBD 3, PSA 88.4, QED 0.3
Compound (SMILES): CCO/C(O)=C1/C(C)=NC2(O)c3ccccc3C(=O)C12O
InChIKey: GLNOEBMIGPQJNN-QBFSEMIESA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.29, ALogP 1.04, HBA 6, HBD 3, PSA 99.35, QED 0.71
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc2c(c1)OCCO2
InChIKey: MGRIXPAHIDCVCB-DEDYPNTBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 341.44, ALogP 2.85, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(C)c([N+](=O)[O-])c1
InChIKey: ZRUURGPWZJQDJB-XNTDXEJSSA-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 310.38, ALogP 1.74, HBA 5, HBD 2, PSA 88.79, QED 0.27
Compound (SMILES): COC(=O)/C=c1\sc2ncnn2c1=O
InChIKey: YZMZJIWFKDWPNH-RQOWECAXSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.2, ALogP -1.18, HBA 7, HBD 0, PSA 73.56, QED 0.56
Compound (SMILES): CC(C)Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: LXLRKXSWZSSPDT-RGVLZGJSSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.41, ALogP 4.01, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIKey: PJNFGKOCKWLHMW-LPYMAVHISA-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 425.51, ALogP 2.82, HBA 7, HBD 2, PSA 81.81, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: CARSLWJWOJDNHY-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.38, ALogP 2.56, HBA 6, HBD 2, PSA 98.25, QED 0.6
Compound (SMILES): CC(/C=N/NC(=O)c1cnccn1)=C\c1ccco1
InChIKey: VUYMAEGMSHBKRF-YHQUMQLZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 256.26, ALogP 1.89, HBA 5, HBD 1, PSA 80.38, QED 0.67
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2ccco2)nnn1-c1nonc1N
InChIKey: FBMPOAGHCDLJDZ-VXLYETTFSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 401.43, ALogP 1.21, HBA 11, HBD 2, PSA 153.49, QED 0.38
Compound (SMILES): COc1ccc(/C(O)=C\C=N\c2ccccn2)cc1
InChIKey: OALPRZNBLKDJBS-UHECJYLPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.29, ALogP 3.39, HBA 4, HBD 1, PSA 54.71, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccco1)c1ccc(Cl)cc1
InChIKey: QLTLQGOFEDVXSJ-CIAFOILYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 367.79, ALogP 3.95, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CCOC(=O)C(/C=N\Nc1c(C)csc1C(=O)OC)=C(/O)OCC
InChIKey: ZFGUFDDMVSYKGL-MEANJSBDSA-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.4, ALogP 2.61, HBA 9, HBD 2, PSA 106.45, QED 0.24
Compound (SMILES): Fc1ccccc1/C=N/Nc1nn[nH]n1
InChIKey: PAEPXVPBWZBQOF-BJMVGYQFSA-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 = 4456.3 nM (pChEMBL 5.349999904632568)
Descriptors: MW 206.18, ALogP 0.78, HBA 5, HBD 2, PSA 78.85, QED 0.57
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: ANJGFOJLQCXLSH-AFUMVMLFSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 395.42, ALogP 4.39, HBA 5, HBD 1, PSA 72.81, QED 0.41
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2ccc(O)cc2)cc1OC
InChIKey: SYDUDAYIUHMYJI-CVKSISIWSA-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 = 901 nM (pChEMBL 6.039999961853027)
Descriptors: MW 444.49, ALogP 3.5, HBA 7, HBD 2, PSA 97.97, QED 0.32
Compound (SMILES): C(=N/N1CCN(c2ccccn2)CC1)\c1cccc2ccccc12
InChIKey: FJOQIFPIIVOWOU-CJLVFECKSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.41, ALogP 3.39, HBA 4, HBD 0, PSA 31.73, QED 0.69
Compound (SMILES): O=C(CNc1ccccc1F)N/N=C/C1CC=CCC1
InChIKey: QHWBWNWEGRHZLI-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 275.33, ALogP 2.7, HBA 3, HBD 2, PSA 53.49, QED 0.49
Compound (SMILES): C/C(=N\Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(N2CCOCC2)cc1
InChIKey: SUSUTIBOHWWCQE-FYJGNVAPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 373.84, ALogP 3.71, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): O=C(N/N=C/c1ccccc1C(=O)O)c1cc(-c2ccc3c4c(cccc24)CC3)[nH]n1
InChIKey: HJNZMYNXBFGWLF-DHRITJCHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.43, ALogP 3.79, HBA 4, HBD 3, PSA 107.44, QED 0.34
Compound (SMILES): COc1cc(/C=N\NC(=O)c2c(C)nc3cc(C)ccn23)ccc1O
InChIKey: JNEJWPGDJIVCFS-GRSHGNNSSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 338.37, ALogP 2.43, HBA 6, HBD 2, PSA 88.22, QED 0.56
Compound (SMILES): CC(C)/C(=N/Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: FPBPHNZDCMQOAM-VLGSPTGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 4.07, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1sc2c(c1C#N)CCCC2
InChIKey: NQFCFNDTIGSXEA-FOKLQQMPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.45, ALogP 4.59, HBA 6, HBD 1, PSA 74.2, QED 0.68
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QLQGIDGIEDSHMF-WSDLNYQXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 544.82, ALogP 2.47, HBA 7, HBD 1, PSA 125.22, QED 0.32
Compound (SMILES): COc1ccccc1NC(=S)N/N=C1\CC(C)(C)Oc2ccc(O)cc21
InChIKey: OIGCEPOHCUFFRN-RCCKNPSSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.46, ALogP 3.65, HBA 5, HBD 3, PSA 75.11, QED 0.56
Compound (SMILES): CC(=N/O)/C(=N\O)c1ccc(C)o1
InChIKey: YSWJWSRKMJDHNQ-NULKZJHKSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 182.18, ALogP 1.62, HBA 5, HBD 2, PSA 78.32, QED 0.41
Compound (SMILES): C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1F
InChIKey: LNBQYOKQPQNOKD-YDZHTSKRSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 470.98, ALogP 3.21, HBA 5, HBD 2, PSA 83.03, QED 0.4
Compound (SMILES): CCC/N=C/c1sc2ccc(OCC)cc2c1O
InChIKey: GYFXMSOQWWOJBU-OQLLNIDSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 263.36, ALogP 3.83, HBA 4, HBD 1, PSA 41.82, QED 0.83
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1
InChIKey: AWFLEIUALRMJIE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 484.6, ALogP 1.85, HBA 8, HBD 2, PSA 108.05, QED 0.24
Compound (SMILES): Oc1ccc(/C(Cc2ccccn2)=N\Nc2ccccc2)c(O)c1
InChIKey: ZXQYRKFTWABQDF-PYCFMQQDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 319.36, ALogP 3.55, HBA 5, HBD 3, PSA 77.74, QED 0.5
Compound (SMILES): Nc1nnnn1CC(=O)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: UFLSWVAUWKJNPK-UUILKARUSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 306.24, ALogP -0.98, HBA 10, HBD 3, PSA 174.45, QED 0.36
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)c1
InChIKey: RCPKWBHZMPPWCI-BUVRLJJBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 473.99, ALogP 3.63, HBA 6, HBD 1, PSA 96.66, QED 0.4
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(C(=O)c3cccnc3)n2)c1.O=C(O)C(F)(F)F
InChIKey: CSBILHDLVVDHKL-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 41224 nM (pChEMBL 4.380000114440918)
Descriptors: MW 333.35, ALogP 2.31, HBA 6, HBD 2, PSA 110.86, QED 0.71
Compound (SMILES): CC1CC/C(=N/Nc2ccccc2)C(=O)N1
InChIKey: DUJNOMHGZFALMQ-PTNGSMBKSA-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 217.27, ALogP 1.75, HBA 3, HBD 2, PSA 53.49, QED 0.74
Compound (SMILES): O=S1(=O)N=C(N(CCO)/N=C/C=C/c2ccccc2)c2ccccc21
InChIKey: JYVLEFNEUSXBMY-YKIVCEQRSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 355.42, ALogP 2.13, HBA 5, HBD 1, PSA 82.33, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1OCC(N)=O
InChIKey: MTEZGSULLAPJRO-ODCIPOBUSA-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 440.87, ALogP 0.62, HBA 7, HBD 3, PSA 163.17, QED 0.4
Compound (SMILES): Oc1ccc2ccccc2c1/C=N\C1CCCCC1
InChIKey: BALNFYMIMXPXOU-PDGQHHTCSA-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 253.34, ALogP 4.3, HBA 2, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Br)c1)c1ccc(Br)cc1
InChIKey: VNZGNYMVSCMDDX-VCHYOVAHSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.08, ALogP 4.37, HBA 2, HBD 1, PSA 41.46, QED 0.61
Compound (SMILES): CC(O)CN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1
InChIKey: DGUCWWLRYYQDKY-ATJXCDBQSA-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 417.92, ALogP 3.68, HBA 5, HBD 2, PSA 82, QED 0.75
Compound (SMILES): Cc1nn(-c2ccccc2)c(S)c1/C=N/c1ccc([N+](=O)[O-])cc1
InChIKey: BFXPBPUBZOFPQG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 338.39, ALogP 4.13, HBA 6, HBD 1, PSA 73.32, QED 0.34
Compound (SMILES): N/C(=N\[N+](=O)[O-])N/N=C/c1ccc(O)cc1
InChIKey: GUFNHZRHEZEBGU-BJMVGYQFSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.19, ALogP -0.18, HBA 4, HBD 3, PSA 126.14, QED 0.28
Compound (SMILES): COC(C(=O)N/N=C(\C)CC(=O)Nc1ccc(N(C)C)cc1)c1ccccc1
InChIKey: RJLXJBCWHRXLFK-HZHRSRAPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.46, ALogP 2.96, HBA 5, HBD 2, PSA 83.03, QED 0.54
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: UXEHSJUTAGYFIT-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.82, ALogP 3.88, HBA 4, HBD 2, PSA 79.56, QED 0.38
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccc(Cl)cc1
InChIKey: WNSRZSKBSJWNKX-GIJQJNRQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 328.76, ALogP 2.37, HBA 7, HBD 1, PSA 91.21, QED 0.73
Compound (SMILES): Cc1ccccc1Cn1cc(/C=N/n2cnnc2)c2ccccc21
InChIKey: KULYUUFYCHGOON-LSHDLFTRSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.38, ALogP 3.47, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): CC(C)COc1cccc(-c2cc(C(=O)N/N=C/c3ccncc3)c3ccccc3n2)c1
InChIKey: HRZXZKCIYDWXSQ-LQKURTRISA-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 424.5, ALogP 5.1, HBA 5, HBD 1, PSA 76.47, QED 0.33
Compound (SMILES): COc1cccc(/C=N/NC(=O)CC(C)O)c1OC/C=C/c1ccccc1
InChIKey: UQDQONMOYNAHOH-AWFLEDEYSA-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 368.43, ALogP 3.01, HBA 5, HBD 2, PSA 80.15, QED 0.53
Compound (SMILES): Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)c1
InChIKey: WYCMDKVEQNWCSF-NKFKGCMQSA-N
Target: Polypyrimidine tract-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26599
Assay: PUBCHEM_BIOASSAY: High Content Assay for Compounds that inhibit the Assembly of the Perinucleolar Compartment: DNA Intercalation/PicoGreen Displacement Assay. (Class of assay: confirmatory) [Related pubchem assays: 2431 (Summary assay), 2417 (Primary screen)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 408.5, ALogP 4.43, HBA 5, HBD 1, PSA 75.6, QED 0.69
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)cc1
InChIKey: GJYVKSPARNKUAI-KEBDBYFISA-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 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(C)nc1
InChIKey: ATBBDOHLHNBQKP-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.36, ALogP 3.32, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1
InChIKey: RMCOBAQWBKLPTB-UKTHLTGXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 249.29, ALogP 2.4, HBA 3, HBD 0, PSA 59.64, QED 0.78