lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCC2C(=O)O)cc1
InChIKey: BJRKXELMVXGPIO-JXAWBTAJSA-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 378.43, ALogP 2.84, HBA 3, HBD 2, PSA 86.71, QED 0.78
Compound (SMILES): c1coc(-c2nnc3sc(C4CCCCC4)nn23)c1
InChIKey: SWTUPSNBTSPBIH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 274.35, ALogP 3.49, HBA 6, HBD 0, PSA 56.22, QED 0.72
Compound (SMILES): CCN=C(S)NCCc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)[nH]c2ccccc12
InChIKey: HXDRDICGPDBLBO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 413.5, ALogP 2.04, HBA 4, HBD 3, PSA 97.87, QED 0.23
Compound (SMILES): CC1Oc2ccccc2N(CC(=O)N2CCc3ccccc32)C1=O
InChIKey: SQZDCIDKGOWMHO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 322.36, ALogP 2.39, HBA 3, HBD 0, PSA 49.85, QED 0.85
Compound (SMILES): COc1cccc(-c2csc(N3CCN(C(S)=Nc4ccccc4Cl)CC3)n2)c1
InChIKey: ODTAEOWKFQKONH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.01, ALogP 5.21, HBA 5, HBD 1, PSA 40.96, QED 0.34
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CSC(=S)N2CCC(C)CC2)n1
InChIKey: WULVHEXKRQCFLK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 404.57, ALogP 3.46, HBA 8, HBD 2, PSA 89.19, QED 0.73
Compound (SMILES): Cc1cc(C)n2nc(-c3sccc3-n3cccc3)cc2n1
InChIKey: FLNVTPWQXXHJIQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 294.38, ALogP 3.87, HBA 5, HBD 0, PSA 35.12, QED 0.56
Compound (SMILES): CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)cc1
InChIKey: XIOICSIJNKZXCI-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.55, ALogP 3.17, HBA 7, HBD 1, PSA 92.2, QED 0.54
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)ncn1
InChIKey: ZOUCSHRDSFNYNL-NYYWCZLTSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 455.45, ALogP 2.85, HBA 8, HBD 2, PSA 153.42, QED 0.3
Compound (SMILES): C=CC(=O)NCC1OCCc2ccccc21
InChIKey: NBIYCWPWIWCOQU-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.27, ALogP 1.6, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): CCN1/C(=C\c2ccc3ccccc3[n+]2CC)Sc2cc(C)ccc21.[I-]
InChIKey: UOHMZCIULLCGBK-UHFFFAOYSA-M
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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 347.51, ALogP 5.39, HBA 2, HBD 0, PSA 7.12, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CNC(=O)C2CCCCC2)c1C
InChIKey: FLINXCJGKNURNZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.45, ALogP 2.23, HBA 6, HBD 2, PSA 114.56, QED 0.52
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(N=Nc2ccccc2)cc1
InChIKey: UEGFVGOEWBSEFF-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 3.99, HBA 5, HBD 1, PSA 80.12, QED 0.64
Compound (SMILES): CCCCN(CCCC)CC(O)CN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccccc1
InChIKey: AQXXEMGKTDAVAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 493.63, ALogP 4.06, HBA 7, HBD 1, PSA 113.22, QED 0.29
Compound (SMILES): CCCC(C)c1nnc(NC(=O)CN2C(=O)c3ccccc3C2=O)s1
InChIKey: DKQISYINQRCFLN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 358.42, ALogP 2.68, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): O=C(Oc1ccc(-c2ccccc2)cc1)N1CCCCC1
InChIKey: WSDRGWSHRBCGBE-UHFFFAOYSA-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 281.36, ALogP 4.34, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): CN(C)/C=C(\C=O)c1ncc(C(F)(F)F)cc1Cl
InChIKey: WXHDOMJHHHLTPH-FNORWQNLSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.66, ALogP 2.86, HBA 3, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): Oc1nc(-c2ccccc2)nc2sc(-c3ccccc3)cc12
InChIKey: FYIAKKUOSKSDHQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 304.37, ALogP 4.73, HBA 4, HBD 1, PSA 46.01, QED 0.58
Compound (SMILES): Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1nnc(C(F)(F)F)s1
InChIKey: HYWUHVSQTNXIMZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.75, ALogP 4.57, HBA 6, HBD 1, PSA 80.91, QED 0.64
Compound (SMILES): CCN1CCN(C(S)=NCCc2ccccc2)CC1.O=C(O)C(=O)O
InChIKey: DJWIFCTUORBQEK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 277.44, ALogP 2.15, HBA 2, HBD 1, PSA 18.84, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)n(-c2ccccc2)n1
InChIKey: KVMYGLKNSQJQLQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 473.48, ALogP 5.37, HBA 7, HBD 1, PSA 85.84, QED 0.29
Compound (SMILES): O=C(CC1C(=O)NCCN1CC1CCCCC1)NCc1cc(F)ccc1F
InChIKey: SPXYIAGCDILCPL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.45, ALogP 2.35, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): Cc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIKey: VPJGFOVUFUHEMI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.37, ALogP 3.69, HBA 4, HBD 1, PSA 69.16, QED 0.39
Compound (SMILES): CCc1ccccc1NC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O
InChIKey: MZFNDGGCMIHDAR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 365.41, ALogP 4.24, HBA 3, HBD 2, PSA 63.13, QED 0.71
Compound (SMILES): Fc1cccc(-c2cc3nc4c(c(NCc5ccco5)n3n2)CCCC4)c1
InChIKey: GDDOQZAAGBWUJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 362.41, ALogP 4.62, HBA 5, HBD 1, PSA 55.36, QED 0.58
Compound (SMILES): COS(=O)(=O)[O-].Cc1ccc(S(=O)(=O)Cc2sc3ccccc3[n+]2C)cc1
InChIKey: AKZRUJYSKRBIGJ-UHFFFAOYSA-M
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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.44, ALogP 3.01, HBA 3, HBD 0, PSA 38.02, QED 0.7
Compound (SMILES): CCN(CC)c1nc(C)c2c(c1C#N)CC(C)(C)OC2
InChIKey: JGUPXEZIAMMJMY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.38, ALogP 2.96, HBA 4, HBD 0, PSA 49.15, QED 0.85
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIKey: ZQMZLVOVIGTCCI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.45, ALogP 3.06, HBA 5, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): CCCCCCC(=O)N(O)C1CC(=O)N(Cc2ccccc2)C1=O
InChIKey: KEOOBVCBTPKRJN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 332.4, ALogP 2.5, HBA 4, HBD 1, PSA 77.92, QED 0.34
Compound (SMILES): COC(=O)c1cc(COc2ccc3c(c2)oc(=O)c2ccccc23)c(C)o1
InChIKey: YALBWXKWEMBGSL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 364.35, ALogP 4.21, HBA 6, HBD 0, PSA 78.88, QED 0.31
Compound (SMILES): Fc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2)cc1
InChIKey: ACVBVAZZTCFOQR-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.39, ALogP 2.65, HBA 6, HBD 1, PSA 71.75, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)NCC(=O)O
InChIKey: SSUTVDFFMWGYMS-GORDUTHDSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 314.14, ALogP 1.67, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)c1ccc(Br)cc1
InChIKey: LYFVNEFIVIOCTH-UHFFFAOYSA-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 411.18, ALogP 4.3, HBA 4, HBD 1, PSA 59.81, QED 0.7
Compound (SMILES): CCc1noc(C)c1C(=O)Nc1nnc(C2CCCCC2)s1
InChIKey: WFPDYQBPDBRWGD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 320.42, ALogP 3.7, HBA 6, HBD 1, PSA 80.91, QED 0.93
Compound (SMILES): COC(=O)c1cccc(NC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1
InChIKey: GDICSPBZRVLNAU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 373.41, ALogP 3.07, HBA 6, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): O=C(CC1OCC2CCCN2C1=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: OIRIGZAYACCDCH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.32, ALogP 1.31, HBA 5, HBD 1, PSA 101.78, QED 0.67
Compound (SMILES): COc1ccc(C(NCC(=O)Nc2c(C)cccc2C)c2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: WDQVXTCEMOWRPY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.48, ALogP 4.63, HBA 3, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): COC(=O)c1ccccc1COn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIKey: WUEFYBKWYLRPAS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 340.34, ALogP 1.36, HBA 6, HBD 0, PSA 84.47, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N(C)Cc3cccs3)c2c1C
InChIKey: DLEKRKSWXMSNLB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.43, ALogP 4.01, HBA 5, HBD 0, PSA 29.02, QED 0.73
Compound (SMILES): O=C1/C(=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)SC(=S)N1CCS(=O)(=O)O
InChIKey: HMQMBRGCCRWBLB-WUKNDPDISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 478.55, ALogP 2.83, HBA 6, HBD 1, PSA 94.99, QED 0.4
Compound (SMILES): Cc1ccc(NS(=O)(=O)N2CCOCC2)c(C)c1
InChIKey: UMWGHZGLEONTMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 270.35, ALogP 1.29, HBA 3, HBD 1, PSA 58.64, QED 0.9
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3ccccc3n2)o1
InChIKey: KFLKCCLSDIKUML-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.36, ALogP 4.45, HBA 4, HBD 1, PSA 68.02, QED 0.6
Compound (SMILES): Cc1cc(C)n(C/C=C/Cn2nc(C)cc2C)n1
InChIKey: POOAZUNAJAQOFD-AATRIKPKSA-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 244.34, ALogP 2.57, HBA 4, HBD 0, PSA 35.64, QED 0.77
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)Nc1ccc2ccccc2c1
InChIKey: HWBYNFBJHNGAGA-XMHGGMMESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.53, ALogP 5.05, HBA 5, HBD 1, PSA 62.55, QED 0.44
Compound (SMILES): CC1CN(CCC(=O)Nc2ccc3c(c2)OCO3)CC(C)O1.Cl
InChIKey: AUWQBCNZYJYXOH-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.36, ALogP 1.85, HBA 5, HBD 1, PSA 60.03, QED 0.92
Compound (SMILES): O=C(NCc1ccc2c3c(cccc13)C(=O)N2)c1cccs1
InChIKey: FYEMGAFBYLDQQO-UHFFFAOYSA-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 308.36, ALogP 3.4, HBA 3, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCc2ccco2)c(C)c1
InChIKey: OZULURZXTBOIPR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.28, ALogP 2.83, HBA 2, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): Nc1nc(NCCCN2CCOCC2)nc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIKey: IRZSVBPKDLTGRF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 beta Activity Measured in Biochemical System Using Microfluidics - 2063-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 391.41, ALogP 1.98, HBA 9, HBD 3, PSA 131.47, QED 0.35
Compound (SMILES): Cc1nc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc2[nH]1
InChIKey: KQUNSNXREXUAEP-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 319.36, ALogP 3.12, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cc1cc(C)c(NC(=O)NC(=O)c2ccc(F)cc2)c(C)n1
InChIKey: ZMNCIXUPBVRFKC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.32, ALogP 3.11, HBA 3, HBD 2, PSA 71.09, QED 0.9
Compound (SMILES): O=C(Nc1nnc(-c2ccco2)o1)c1ccc([N+](=O)[O-])s1
InChIKey: LBUKJOBZESCKJM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.26, ALogP 2.55, HBA 8, HBD 1, PSA 124.3, QED 0.58
Compound (SMILES): COc1ccc(OC)c(C(c2nnnn2CCc2ccccc2)N2CCN(c3ccccc3)CC2)c1
InChIKey: GTYGHFNLEDSNBW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 484.6, ALogP 3.84, HBA 8, HBD 0, PSA 68.54, QED 0.36
Compound (SMILES): CCOC(=O)N1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1
InChIKey: GXGQQVSBFKAAJH-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.4, ALogP 1.11, HBA 6, HBD 1, PSA 87.64, QED 0.89
Compound (SMILES): COc1cc(SC)ccc1C(=O)OC(C)C(=O)NC1CCCC1
InChIKey: CRBKZZAAZLTKME-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 24640 nM (pChEMBL 4.610000133514404)
Descriptors: MW 337.44, ALogP 3.02, HBA 5, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(C)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIKey: ZWNSJUIOJSMOOD-UHFFFAOYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 412.52, ALogP 3.3, HBA 5, HBD 1, PSA 84.3, QED 0.7
Compound (SMILES): O=[N+]([O-])c1cccc(N=NN(CCO)c2cccc([N+](=O)[O-])c2)c1
InChIKey: ZVOPJDWEKZVJSF-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 331.29, ALogP 3, HBA 7, HBD 1, PSA 134.47, QED 0.47
Compound (SMILES): O=C1NC(c2ccccc2)C(C(=O)c2cccs2)=C1O
InChIKey: YQTDVQYKXWIYJG-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 285.32, ALogP 2.61, HBA 4, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(NC(C)=O)nc1C
InChIKey: QCZPLLWOPJAVSX-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 228.27, ALogP 1.59, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccc2O)n1-c1ccccc1O
InChIKey: FSEMOFCVZWNEPO-BUHFOSPRSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.38, ALogP 3.97, HBA 5, HBD 2, PSA 75.35, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1[N+](=O)[O-]
InChIKey: JUMDBKRGSDAKOM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.27, ALogP 2.58, HBA 6, HBD 1, PSA 99.93, QED 0.69
Compound (SMILES): Cc1ccc(-c2ccccc2NC(=O)CCl)o1
InChIKey: OGPBLZDHOJMBPT-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 249.7, ALogP 3.43, HBA 2, HBD 1, PSA 42.24, QED 0.85
Compound (SMILES): Cc1ccc(-c2nn(CC(=O)Nc3ccc4c(c3)nc3n4CCOC3)c(=O)c3ccccc23)cc1
InChIKey: LGMPSWOCFVVWQE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 465.51, ALogP 3.89, HBA 7, HBD 1, PSA 91.04, QED 0.43
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C)o2)cc1
InChIKey: MDTNSUYILIPXHT-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 400.46, ALogP 2.84, HBA 6, HBD 1, PSA 105.4, QED 0.65
Compound (SMILES): CCC1C(c2ccccc2)N(C)C(c2ccccc2)CC1(O)c1ccccc1.Cl
InChIKey: OZXSDHWYALPRKR-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 371.52, ALogP 5.72, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): O=C(CSc1nc2cc(Br)c[nH]c-2n1)c1ccc([N+](=O)[O-])cc1
InChIKey: JTDUJCBLKYLXGY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 393.22, ALogP 3.56, HBA 6, HBD 1, PSA 101.78, QED 0.31
Compound (SMILES): COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1
InChIKey: BRHIFUVFSAURMI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 318.29, ALogP 3.05, HBA 6, HBD 2, PSA 110.93, QED 0.62
Compound (SMILES): CC(C)Oc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIKey: GBXSXYPMIFTYHI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 312.32, ALogP 3.66, HBA 5, HBD 2, PSA 79.9, QED 0.77
Compound (SMILES): Cc1cc(=O)n2cccc(O)c2n1.Cl
InChIKey: BWZNJERERUMCEE-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 22873 nM (pChEMBL 4.639999866485596)
Descriptors: MW 176.17, ALogP 0.71, HBA 4, HBD 1, PSA 54.6, QED 0.64
Compound (SMILES): O=C(CCc1nnc(-c2ccsc2)o1)N1CCCCC1CCn1ccnc1
InChIKey: IIQDYJUSKOCVMN-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 385.49, ALogP 3.4, HBA 7, HBD 0, PSA 77.05, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)CSc2nnc(NC(=O)COc3ccc(Cl)cc3)s2)n1
InChIKey: OLLNJMJUJHBUCV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.97, ALogP 3.7, HBA 9, HBD 2, PSA 106.1, QED 0.39
Compound (SMILES): COc1cc2ccccc2cc1C(=O)Nc1cc(C)ccn1
InChIKey: RLGJSJOPBCLECE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 292.34, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc2ncc(Br)cn2n1
InChIKey: BNPLLZIDWXJZHJ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.18, ALogP 2.15, HBA 6, HBD 1, PSA 77.75, QED 0.76
Compound (SMILES): Nc1nnc(SCC(=O)NCCOc2ccccc2)s1
InChIKey: DZHTYFPGSJZHTN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.4, ALogP 1.41, HBA 7, HBD 2, PSA 90.13, QED 0.59
Compound (SMILES): CCC(C(=O)NC1CCCC1)N(Cc1ccco1)C(=O)Cn1nnc(-c2ccc(C)cc2)n1
InChIKey: XFCYQJAIMRBHBE-UHFFFAOYSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 450.54, ALogP 3.11, HBA 7, HBD 1, PSA 106.15, QED 0.54
Compound (SMILES): COC(=O)C1=C(C)N(c2cc(Cl)cc(Cl)c2)C(=O)C1
InChIKey: PTRTZOSRMRFNRI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.14, ALogP 3.18, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)c1
InChIKey: AVDKNUNMNZNUPV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 374.44, ALogP 4.56, HBA 5, HBD 1, PSA 89.15, QED 0.85
Compound (SMILES): Cc1cccc(NN=C(S)Nc2c(C)cccc2C)c1
InChIKey: HJTADSADMRKBSF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 285.42, ALogP 4.34, HBA 2, HBD 3, PSA 36.42, QED 0.34
Compound (SMILES): Cc1ccc(C(C)C)c(OCCNC(=O)c2cncc(Br)c2)c1
InChIKey: NIXBDDVJEBDSMI-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 377.28, ALogP 4.08, HBA 3, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Cc1coc2ccc3ccccc3c12)Nc1nnc(C2CC2)s1
InChIKey: MYXMVJKYDMDMRX-UHFFFAOYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 349.42, ALogP 4.5, HBA 5, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JKGVPLZFHZPCHR-VGOFMYFVSA-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 495.58, ALogP 1.56, HBA 7, HBD 2, PSA 152.94, QED 0.37
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2ccccc21
InChIKey: NIGIWYGQQJWVST-FMIVXFBMSA-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 252.27, ALogP 3.05, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): CN1C(=O)/C(=C\c2ccccc2F)Sc2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc21
InChIKey: UPHBAQPHYSVJSX-OVVQPSECSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 501.63, ALogP 5.33, HBA 4, HBD 1, PSA 52.65, QED 0.48
Compound (SMILES): CN(C)c1ccc(/C=C(\C#N)C(=O)C2CC2)cc1
InChIKey: HURNBJPRUZJJPB-UKTHLTGXSA-N
Target: Ion channel NompC (SINGLE PROTEIN), Danio rerio
UniProt: Q7T1G6
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay for agonists of the transient receptor potential channel N1 (TRPN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1424, AID1448]
Measurement: EC50 > 29900 nM (pChEMBL 4.52400016784668)
Descriptors: MW 240.31, ALogP 2.64, HBA 3, HBD 0, PSA 44.1, QED 0.6
Compound (SMILES): O=C(CSc1nccc(O)n1)Nc1ccc(F)c(Cl)c1
InChIKey: WTPAKHQIETYDPX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.74, ALogP 2.71, HBA 5, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): COc1cccc(NC(=O)C(Sc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)c2ccccc2)c1
InChIKey: HEDGTPHWTWKAIJ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.04, ALogP 6.46, HBA 7, HBD 1, PSA 81.93, QED 0.23
Compound (SMILES): CCN(CC)CCn1c(=S)[nH]c2ccc(Br)cc2c1=O
InChIKey: OBZDUSWBTILQGO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.29, ALogP 3.16, HBA 4, HBD 1, PSA 41.03, QED 0.84
Compound (SMILES): Oc1ccc(-c2csc(NCc3ccco3)n2)cc1
InChIKey: GQFSIHBLKPAWTG-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.33, ALogP 3.72, HBA 5, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Cc1nc(-n2cc(F)c(=O)[nH]c2=O)c2nc(C)oc2n1
InChIKey: COUXRZIGMBMWOY-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 277.22, ALogP 0.21, HBA 7, HBD 1, PSA 106.67, QED 0.68
Compound (SMILES): COC(=O)c1c(NC(=O)C2CC=CCC2C(=O)O)sc(C)c1C
InChIKey: FNDVHCVMFHSSRH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.4, ALogP 2.76, HBA 5, HBD 2, PSA 92.7, QED 0.65