lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CC(C)OC(C)C3)nc3c(C)cccn3c2=O)cc1
InChIKey: UKXIQNKPLCNAFV-CIAFOILYSA-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 478.57, ALogP 3.26, HBA 8, HBD 0, PSA 104.77, QED 0.53
Compound (SMILES): CCC(C)(C)NC(=O)C(c1cccn1C)N(C(=O)Cn1nnc2ccccc21)c1ccccc1OC
InChIKey: GPSZYGJYKNXIRT-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 488.59, ALogP 3.86, HBA 7, HBD 1, PSA 94.28, QED 0.39
Compound (SMILES): Sc1nnc(Cc2nnc(S)n2-c2ccccc2)n1-c1ccccc1
InChIKey: PWXHHWGVQJHEPU-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 366.48, ALogP 3.02, HBA 8, HBD 2, PSA 61.42, QED 0.55
Compound (SMILES): CCc1ccccc1Nc1nc2ccccc2n1C(C)C
InChIKey: YKDDUTNHDBYTLW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.39, ALogP 4.92, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(S)=NNC(=O)c2ccc(Br)o2)c1
InChIKey: ZBCDIULMPGHKDR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.26, ALogP 3.7, HBA 3, HBD 3, PSA 66.63, QED 0.34
Compound (SMILES): Cc1cccc(N2CC(C(=O)Nc3nnc(SCc4ccccn4)s3)CC2=O)c1
InChIKey: BROFFDIVXYBIDV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.54, ALogP 3.53, HBA 7, HBD 1, PSA 88.08, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N2CCCC(Nc3ccc(C)c(C)c3)C2)c1
InChIKey: ZOYCZHCTRUQZCE-UHFFFAOYSA-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 = 7174 nM (pChEMBL 5.139999866485596)
Descriptors: MW 338.45, ALogP 4.03, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)o1)c1cc(F)ccc1F
InChIKey: RQSOPJFSWKINBY-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 346.36, ALogP 3.91, HBA 5, HBD 0, PSA 55.99, QED 0.5
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C2C(=O)c2cc(C)ccc2O)cc1
InChIKey: WYHSUVLZDYDTEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 357.41, ALogP 4.59, HBA 3, HBD 1, PSA 57.61, QED 0.7
Compound (SMILES): CC(=O)NNC(=O)CC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1
InChIKey: QPIHARWTWQQLEA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 376.48, ALogP 2.11, HBA 5, HBD 3, PSA 100.19, QED 0.55
Compound (SMILES): COc1ccc(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIKey: XZJRNDCDKMAJLF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.26, ALogP 3.05, HBA 5, HBD 2, PSA 101.7, QED 0.65
Compound (SMILES): Cn1cc(/C=C2\SC(=O)N(c3ccc(O)cc3)C2=O)c2ccccc21
InChIKey: YFBMFDZRMWDSAD-YVLHZVERSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 350.4, ALogP 4.12, HBA 5, HBD 1, PSA 62.54, QED 0.71
Compound (SMILES): O=C(OCn1nnc2ccccc2c1=O)c1ccco1
InChIKey: YPERNVZXPUFLKY-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 271.23, ALogP 1.2, HBA 7, HBD 0, PSA 87.22, QED 0.67
Compound (SMILES): C=CCOc1ccccc1CNc1ccc2c(c1)OCCO2.Cl
InChIKey: AYZLXNBAUPLVPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.35, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.83
Compound (SMILES): N#Cc1c(-c2ccccc2Cl)cc(-c2ccccc2)nc1S
InChIKey: WVKLJNUEENJDOA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.82, ALogP 5.23, HBA 3, HBD 1, PSA 36.68, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4onc(C)c4C)cc3)nc2c1
InChIKey: VDUOQQNGBJAFDX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 487.56, ALogP 3.71, HBA 8, HBD 3, PSA 139.21, QED 0.32
Compound (SMILES): Cc1cnc(NC(=O)c2ccc(OCC3CCCO3)cc2)s1
InChIKey: USXIPBGGMWLVAU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 318.4, ALogP 3.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): Cc1ccccc1/C=C/C(=O)NCC(=O)N1CCC(N(C)C2CCCCC2C)CC1
InChIKey: SREWELXVCFVELC-OUKQBFOZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 411.59, ALogP 3.63, HBA 3, HBD 1, PSA 52.65, QED 0.73
Compound (SMILES): COc1ccc(/C=C/C(O)=C2\C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1OC
InChIKey: XHOWOIUPYSRPDA-NRRWAGCZSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 426.47, ALogP 3.5, HBA 6, HBD 2, PSA 105.17, QED 0.3
Compound (SMILES): O=C(NCCC1=CCCCC1)C1CCC(CNc2nc(S)nc3ccccc23)CC1
InChIKey: UJFAECHDVGOFDQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.61, ALogP 5.14, HBA 5, HBD 3, PSA 66.91, QED 0.33
Compound (SMILES): COc1cccc(NS(=O)(=O)c2cc(C)ccc2OC)c1
InChIKey: YGJAZKIUNSOLTE-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 307.37, ALogP 2.81, HBA 4, HBD 1, PSA 64.63, QED 0.92
Compound (SMILES): CCNC(=O)c1c(NC(C)=O)sc2c1CCCC2
InChIKey: XGYASMQMXLNSNV-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 266.37, ALogP 2.33, HBA 3, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): CC1(C)NC(=O)N(CCOc2ccc3c(c2)CCC3)C1=O
InChIKey: DLDRHZQIGQIMBV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 288.35, ALogP 1.88, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)c2nonc2N)cc1
InChIKey: WOBOZMURRWVVAW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 0.63, HBA 6, HBD 2, PSA 103.27, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1
InChIKey: UGXMRHYFJVDJAK-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 400.42, ALogP 3.65, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCN1/C(=C/c2sc3ccccc3[n+]2CC)C=Cc2ccc(C)cc21.[I-]
InChIKey: ZMOLMPITKRAWST-UHFFFAOYSA-M
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 347.51, ALogP 5.41, HBA 2, HBD 0, PSA 7.12, QED 0.57
Compound (SMILES): COc1cc(CN2CC(=O)N(c3ccc(C)cc3)C2=S)cc(OC)c1OC
InChIKey: YVHHBUDMSIKEBT-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 386.47, ALogP 3.15, HBA 5, HBD 0, PSA 51.24, QED 0.71
Compound (SMILES): COc1ccc(CCNC(=O)CCC2COc3ccccc3O2)cc1OC
InChIKey: FLKQPSOYSALBKJ-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 371.43, ALogP 2.98, HBA 5, HBD 1, PSA 66.02, QED 0.77
Compound (SMILES): O=C(NC(=S)Nn1cnnc1)c1ccc(F)cc1Cl
InChIKey: BBQOMJZZKPNJRU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 299.72, ALogP 1.33, HBA 5, HBD 2, PSA 71.84, QED 0.82
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(Br)o1
InChIKey: PIYUOQBROIUTOD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 272.14, ALogP 3.1, HBA 2, HBD 1, PSA 42.24, QED 0.9
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)c(C)c1
InChIKey: DKMIHPYNZUVREC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 432.59, ALogP 2.66, HBA 5, HBD 0, PSA 75.51, QED 0.73
Compound (SMILES): CC1(C(=O)NNC(=O)c2ccc(=O)oc2)CC1Br
InChIKey: XMYPLAYZCHLORV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.12, ALogP 0.57, HBA 4, HBD 2, PSA 88.41, QED 0.62
Compound (SMILES): COCC(=O)Nc1c(C(=O)Nc2cccc(OC)c2)oc2ccccc12
InChIKey: TZYFSQFBKOXPBF-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 354.36, ALogP 3.28, HBA 5, HBD 2, PSA 89.8, QED 0.71
Compound (SMILES): N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1
InChIKey: RCCOFOKSOMYESV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 281.29, ALogP 2.63, HBA 4, HBD 2, PSA 85.06, QED 0.79
Compound (SMILES): CC(=O)NC(C)C(=O)OCC(=O)c1ccc(Cl)s1
InChIKey: WYBHXGOYQKGXDI-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 289.74, ALogP 1.65, HBA 5, HBD 1, PSA 72.47, QED 0.66
Compound (SMILES): COc1ccccc1NC(=S)NC(C)=O
InChIKey: QAANDJNZKVKTDS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 224.28, ALogP 1.53, HBA 3, HBD 2, PSA 50.36, QED 0.75
Compound (SMILES): Nc1ccccc1NC1CCCCC1
InChIKey: YQACKMXMLJSWFM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 190.29, ALogP 3.01, HBA 2, HBD 2, PSA 38.05, QED 0.7
Compound (SMILES): Cc1cccc(N[S+]([O-])C23CC4CC(CC(C4)C2)C3)c1
InChIKey: DAPGCIMZLXQLQD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 289.44, ALogP 4.04, HBA 2, HBD 1, PSA 35.09, QED 0.85
Compound (SMILES): Cc1ccc(OC(C)C(=O)N=Nc2c(O)[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIKey: JWRSZJDHFCTUEJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.35, ALogP 4.17, HBA 6, HBD 2, PSA 130.18, QED 0.4
Compound (SMILES): N=C(NOC(=O)CC(c1ccccc1)c1ccccc1)c1cccnc1
InChIKey: GMSUQDVQSOPETG-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 345.4, ALogP 3.68, HBA 4, HBD 2, PSA 75.07, QED 0.42
Compound (SMILES): O=C1C2C(c3ccccc3)=NN(c3ccccc3)C2C(=O)N1c1ccccc1
InChIKey: MHBMGMSLBVUTMO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 367.41, ALogP 3.47, HBA 4, HBD 0, PSA 52.98, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c1cccc3c1n2CCN3CCC(N)=O
InChIKey: PCSZMBNFDRKOBH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.37, ALogP 2.8, HBA 3, HBD 1, PSA 51.26, QED 0.81
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)o2)cc1
InChIKey: ACBCSQZMSDTKRD-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 346.37, ALogP 2.77, HBA 8, HBD 1, PSA 103.28, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1O
InChIKey: MMXMJCBHZBMJBV-FNORWQNLSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.36, ALogP -0.18, HBA 10, HBD 2, PSA 142.85, QED 0.39
Compound (SMILES): COc1ccc(NC(=S)N2CCCCCC2)cc1OC
InChIKey: AVPHBMHPZUOFIV-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 294.42, ALogP 3.28, HBA 3, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): O=C1NC2(CCCCC2)NN1c1ccccc1
InChIKey: BFHVGNXZDRUBPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 231.3, ALogP 2.38, HBA 2, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): CC(=O)Nc1nc2c(C)cc(NC(=O)C3CCCCC3)cc2s1
InChIKey: YJBCAMXPYLKZLC-UHFFFAOYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 331.44, ALogP 4.08, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1
InChIKey: JIYIXVNAQWBVBP-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 424.41, ALogP 3.68, HBA 8, HBD 1, PSA 115.24, QED 0.6
Compound (SMILES): Cc1cc(=S)cc(C)n1CCO
InChIKey: NSHZQGGNPXEZFC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 183.28, ALogP 1.83, HBA 3, HBD 1, PSA 25.16, QED 0.71
Compound (SMILES): CCC(=O)Nc1ccc(N2CCCCC2)c(C(=O)Nc2ccc(OC)cc2)c1
InChIKey: OIEGYQUWRIYMRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 4.29, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1
InChIKey: CFJSNLPVWGNEKV-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 352.47, ALogP 2.61, HBA 9, HBD 1, PSA 85.59, QED 0.69
Compound (SMILES): CCCn1cnc2cc(NC(=O)c3ccco3)ccc21
InChIKey: VMMCAOBBJIDQQO-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 269.3, ALogP 3.29, HBA 4, HBD 1, PSA 60.06, QED 0.79
Compound (SMILES): Cc1cc(Cl)ccc1C(=O)C1CCCN(C(=O)c2ccoc2)C1
InChIKey: ZERLGUKUJNNCCS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 331.8, ALogP 3.98, HBA 3, HBD 0, PSA 50.52, QED 0.8
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1
InChIKey: LTTZPHQYBPVXJP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.55, ALogP 1.89, HBA 8, HBD 1, PSA 111.24, QED 0.56
Compound (SMILES): COc1cc(OC)c(N(C)S(=O)(=O)c2cccc(C(=O)NC3=NCCS3)c2)cc1Cl
InChIKey: HMIBOCHXDQVIIK-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.97, ALogP 3.01, HBA 7, HBD 1, PSA 97.3, QED 0.7
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2ccco2)n1
InChIKey: RXXPQZUYIODPCX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.25, ALogP 3.96, HBA 5, HBD 1, PSA 64.09, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1
InChIKey: GXFXZCCOVZWYPB-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 318.33, ALogP 1.92, HBA 8, HBD 0, PSA 86.67, QED 0.75
Compound (SMILES): CC12CN3CC(C)(CN(C1)C3c1ccc(Br)cc1)C2=O
InChIKey: WDNATTHZWMJSSE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.25, ALogP 2.67, HBA 3, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccccc2)CC1)c1ccccc1
InChIKey: HAOXWGKZWIWPDU-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.44, ALogP 2.52, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1
InChIKey: FHOSXOVQPWXXSG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 439.52, ALogP 2.3, HBA 8, HBD 2, PSA 106.85, QED 0.39
Compound (SMILES): O=C(NC1CCCC1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: JBPUNOQMZAEFGP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 382.47, ALogP 4.74, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): CSC1=NCCN1S(=O)(=O)c1ccc2ccccc2c1
InChIKey: RZDYROZQLVGLLY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 306.41, ALogP 2.56, HBA 4, HBD 0, PSA 49.74, QED 0.86
Compound (SMILES): COc1ccc(/C=C/C(=O)c2c(C)cc(C)nc2O)c2ccccc12
InChIKey: JXELDWFCMBMBIU-CSKARUKUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.39, ALogP 4.46, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): COc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1NS(C)(=O)=O
InChIKey: HZVMSGXDARTRFH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 359.41, ALogP 1.98, HBA 6, HBD 1, PSA 90.29, QED 0.77
Compound (SMILES): Clc1ccccc1Sc1cnc2ccccc2n1
InChIKey: VPICYQMLAJLTFJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.76, ALogP 4.43, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(=O)Nc1cccc(-c2nc3ccccc3o2)c1
InChIKey: OSOHLHFAHOIXJA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: NZSLVOUJUXDSLI-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.38, ALogP 3.89, HBA 6, HBD 1, PSA 115.61, QED 0.28
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(=O)NCc3ccco3)c(N3CCCCC3)nc12
InChIKey: UNSHPPDTJPGDFK-GHRIWEEISA-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 417.47, ALogP 2.81, HBA 7, HBD 1, PSA 103.64, QED 0.51
Compound (SMILES): Cc1cccc(CS(=O)(=O)c2nnc([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)o2)c1
InChIKey: PLKLULXRWFMWEX-IBGZPJMESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.55, ALogP 4.16, HBA 7, HBD 1, PSA 111.39, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UEOICCUQCQLUSZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 362.41, ALogP 2.12, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2ccc(Br)cc12)N1CCc2ccccc2C1
InChIKey: XOQCCAVJGGBFMX-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 444.33, ALogP 5.26, HBA 3, HBD 0, PSA 46.09, QED 0.42
Compound (SMILES): COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1
InChIKey: BYPXMOKEJLKEKS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 430.49, ALogP 2.58, HBA 7, HBD 1, PSA 114.63, QED 0.66
Compound (SMILES): COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(C)cc3)o2)cc1
InChIKey: UEDBRZOEICACCM-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 385.45, ALogP 3.7, HBA 7, HBD 1, PSA 86.48, QED 0.59
Compound (SMILES): O=C(CC1NCCNC1=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FRAJUEUFFIWCSY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  8830 nM (pChEMBL 5.053999900817871)
Descriptors: MW 325.37, ALogP 1.9, HBA 4, HBD 3, PSA 79.46, QED 0.78
Compound (SMILES): CCc1ccc(C(C)NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cc1
InChIKey: JCDHKTGCZQKWIS-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. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.43, ALogP 0.87, HBA 7, HBD 1, PSA 90.92, QED 0.72
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(N)c(C(=O)Nc3ccc(N(C)C)cc3)s2)cc1
InChIKey: VDWFWSURQARHPI-UHFFFAOYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 470.62, ALogP 3.84, HBA 8, HBD 3, PSA 103.59, QED 0.43
Compound (SMILES): O=C(COC(=O)/C=C/c1ccc(OC(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RRZPCTIHSRFTFH-LFYBBSHMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 480.49, ALogP 3.27, HBA 6, HBD 1, PSA 102.01, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(O)c(CN(C)C)c12.Cl
InChIKey: ATQUILWUQJLRGT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.46, ALogP 4.19, HBA 5, HBD 1, PSA 54.7, QED 0.69
Compound (SMILES): CC1(C)CC(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)C1
InChIKey: ZNUDLTGGJDPFPE-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 393.47, ALogP 1.43, HBA 7, HBD 1, PSA 105.14, QED 0.78
Compound (SMILES): COc1ccccc1CNC(=O)c1c(-c2ccccc2)nn(-c2ccccc2)c1C
InChIKey: FZCDIGKVYGDGHP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.48, ALogP 4.79, HBA 4, HBD 1, PSA 56.15, QED 0.51
Compound (SMILES): COc1ccccc1C1C(C#N)=C(N)Oc2cc(C)n(Cc3ccccn3)c(=O)c21
InChIKey: KPMFOWCPVGLLKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.44, ALogP 2.83, HBA 7, HBD 1, PSA 103.16, QED 0.72
Compound (SMILES): Nc1ncnc(Oc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIKey: YZLJHVNNXDQEMG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.2, ALogP 2.78, HBA 6, HBD 1, PSA 104.17, QED 0.69
Compound (SMILES): Cc1cc2ccccn2c1C(=O)c1ccccc1Br
InChIKey: CUIQPZBUNITRTP-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 314.18, ALogP 4.24, HBA 2, HBD 0, PSA 21.48, QED 0.65
Compound (SMILES): C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)cc1
InChIKey: GNCSBTHRRGBUAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 386.52, ALogP 3.68, HBA 6, HBD 1, PSA 69.04, QED 0.55
Compound (SMILES): COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
InChIKey: JKYNNHUUDRTBLB-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 427.51, ALogP 3.88, HBA 7, HBD 0, PSA 74.83, QED 0.37
Compound (SMILES): CCn1c(S)nc2cc(C(=O)O)ccc21
InChIKey: IGEXTLPSHQMADO-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 222.27, ALogP 2.04, HBA 4, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): Cc1cc(OCCSc2nnc(-c3cccs3)n2C)ccc1Cl
InChIKey: SCLCPLGHCLQNKI-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 365.91, ALogP 4.68, HBA 6, HBD 0, PSA 39.94, QED 0.47
Compound (SMILES): O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIKey: LMNAXRABYOVILC-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 581.67, ALogP 2.94, HBA 8, HBD 1, PSA 130.16, QED 0.38
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(COC(=O)c2ccccc2)n1
InChIKey: WZDPHEXKABQXTB-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 335.37, ALogP 2.86, HBA 7, HBD 2, PSA 103.02, QED 0.69