lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1NS(=O)(=O)c1ccc2ncc(C(=O)NCC3CCCO3)c(O)c2c1
InChIKey: GFFHTABJSQSYGU-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 455.54, ALogP 3.21, HBA 6, HBD 3, PSA 117.62, QED 0.5
Compound (SMILES): C(#CC12CC3CC(CC(C3)C1)C2)CN1CCOCC1
InChIKey: FNLGSMGENJHGNQ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 259.39, ALogP 2.54, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): N=C(NOC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccn1
InChIKey: KPYUXFOWGKOGGD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 299.37, ALogP 2.67, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): CN(CCc1ccccn1)C(=O)CCC1CCCN(C(=O)c2[nH]nc3c2CCCC3)C1
InChIKey: ILZQJTLWPQIPLO-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 423.56, ALogP 3.02, HBA 4, HBD 1, PSA 82.19, QED 0.74
Compound (SMILES): CCOc1ccc(CNC(=O)c2ccc3c(c2)N(CC)CCS3)cc1
InChIKey: YVGJLSINYSTHPA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 356.49, ALogP 3.95, HBA 4, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CCOc1ccccc1Nc1ccc2nonc2c1[N+](=O)[O-]
InChIKey: FLSDAMQYWOXSHT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 300.27, ALogP 3.27, HBA 7, HBD 1, PSA 103.32, QED 0.57
Compound (SMILES): CCC(=O)Nc1cccc(-c2nc3ncccc3o2)c1C
InChIKey: PIOIYNGCXQCBOB-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 281.32, ALogP 3.55, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)c(OC)c1
InChIKey: DNKCJCWSJVMIND-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 500.58, ALogP 2.47, HBA 8, HBD 1, PSA 119.83, QED 0.53
Compound (SMILES): CSc1ccc(CCNC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)cc1
InChIKey: BCWNWIXPBRINBB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.55, ALogP 5.14, HBA 5, HBD 1, PSA 46.92, QED 0.44
Compound (SMILES): CN1CCN(N/C=C2\C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)CC1
InChIKey: MVSBNVREGMYKCK-FYWRMAATSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.51, ALogP 0.76, HBA 6, HBD 2, PSA 67.92, QED 0.32
Compound (SMILES): CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3C)CC1
InChIKey: GMBUIFUYPHBHDD-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 366.44, ALogP 1.17, HBA 5, HBD 0, PSA 83.99, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(C)c1
InChIKey: JDMJOMOTNCLWHE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.46, ALogP 4.24, HBA 3, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1
InChIKey: YFKOYNBRWMRWKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 439.58, ALogP 1.37, HBA 6, HBD 1, PSA 90.39, QED 0.58
Compound (SMILES): COc1cc(C2CC(=O)N(CC(=O)Nc3ccccc3F)c3ccccc3S2)cc(OC)c1OC
InChIKey: JHSHRTUPUGGOCB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.56, ALogP 5.06, HBA 6, HBD 1, PSA 77.1, QED 0.49
Compound (SMILES): [O-][S+](Cc1cc(Sc2ccccc2)nc(-c2ccccc2)n1)c1ccccc1
InChIKey: GFQBXMRQGFENBF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 402.54, ALogP 5.6, HBA 4, HBD 0, PSA 48.84, QED 0.31
Compound (SMILES): COc1ccc(CCNC(=O)COc2ncnc3ccccc23)cc1OC
InChIKey: CRSYJGVVAKYUAZ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 367.41, ALogP 2.38, HBA 6, HBD 1, PSA 82.57, QED 0.66
Compound (SMILES): Cc1c(C)n(CCc2ccccc2)c2ncnc(NCCO)c12
InChIKey: SUSMGUNAFAMABI-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 310.4, ALogP 2.7, HBA 5, HBD 2, PSA 62.97, QED 0.73
Compound (SMILES): COC(=O)C1=C(C)NC(=O)NC1c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: JAWQCJJCRLCIHN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.77, ALogP 3.4, HBA 4, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CCc1nc2c3cnn(-c4cc(Cl)ccc4C)c3ncn2n1
InChIKey: WOSJPJAVCIJXAY-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 312.76, ALogP 2.99, HBA 6, HBD 0, PSA 60.9, QED 0.57
Compound (SMILES): Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O
InChIKey: HEMSJKZDHNSSEW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.28, ALogP 2.34, HBA 6, HBD 4, PSA 124.29, QED 0.51
Compound (SMILES): O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N(Cc1ccccc1)c1ccccn1
InChIKey: GRQLVSHGQVCTGY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.48, ALogP 4.83, HBA 5, HBD 0, PSA 79.58, QED 0.42
Compound (SMILES): CCOc1cccc2cc(-c3nc4sc(C(=O)Nc5ccc(C)cc5)c(C)c4c(=O)[nH]3)c(=O)oc12
InChIKey: MQSKJACNECVHLU-UHFFFAOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 487.54, ALogP 5.03, HBA 7, HBD 2, PSA 114.29, QED 0.34
Compound (SMILES): CCCCN1Cc2cc(C(=O)c3cc(F)ccc3O)cnc2NC1=O
InChIKey: WAJRKPIQQVNZRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.36, ALogP 3.3, HBA 4, HBD 2, PSA 82.53, QED 0.82
Compound (SMILES): CC(C)C1=NOC(C(=O)N2CCC(N3CCC(C(=O)N4CCOCC4)CC3)CC2)C1
InChIKey: HGIWCFYQGILZLJ-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 420.55, ALogP 1.35, HBA 6, HBD 0, PSA 74.68, QED 0.69
Compound (SMILES): Br.Br.N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: YRRYHMLYGVNPBW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): CC(C)Cc1nnc(NS(=O)(=O)Cc2ccccc2)s1
InChIKey: ZMZGBETXVNWFHN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.43, ALogP 2.68, HBA 5, HBD 1, PSA 71.95, QED 0.89
Compound (SMILES): CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21
InChIKey: DMGRHOZMGMKIBU-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 296.33, ALogP 1.91, HBA 4, HBD 1, PSA 70.5, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2cccs2)cc1
InChIKey: BODNSNQRNAWXOQ-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 368.46, ALogP 4.18, HBA 4, HBD 2, PSA 71.33, QED 0.66
Compound (SMILES): C=CCCC(=O)Nc1ccc(Br)cn1
InChIKey: KOUUZUYYUKXXGU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.12, ALogP 2.75, HBA 2, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCNc1ccccc1C(=O)O
InChIKey: SPEGUNZOHLFGCL-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 165.19, ALogP 1.82, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): O=C(CSCc1ccco1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIKey: NBPHIQYLJIMUQD-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 400.42, ALogP 4.01, HBA 5, HBD 1, PSA 54.71, QED 0.79
Compound (SMILES): CCCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccco2)cc1
InChIKey: IHUNVKWDTAHGBY-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 347.4, ALogP 2.02, HBA 5, HBD 3, PSA 92.6, QED 0.57
Compound (SMILES): O=C(CSc1nnnn1Cc1ccccc1)NCC(=O)c1ccccc1
InChIKey: PYIABIAKSKQJSL-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 367.43, ALogP 1.81, HBA 7, HBD 1, PSA 89.77, QED 0.48
Compound (SMILES): CCOC(=O)C1C(C(=O)OC)=C(c2ccc(OC)cc2)c2ccccc2N1S(=O)(=O)C(F)(F)F
InChIKey: AGCSRGXHPNNDPT-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 499.46, ALogP 3.27, HBA 7, HBD 0, PSA 99.21, QED 0.56
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)NNC(=O)c2ccc3nc(O)c(O)nc3c2)c1
InChIKey: COLDEFWARIVPPS-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 459.48, ALogP 1.15, HBA 8, HBD 4, PSA 161.82, QED 0.4
Compound (SMILES): CCOc1ccc2c(c1)OC(c1ccc(OC)cc1)(C(F)(F)F)NC2=O
InChIKey: UGUBRTLAIXQRLT-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 367.32, ALogP 3.63, HBA 4, HBD 1, PSA 56.79, QED 0.9
Compound (SMILES): O=c1cc(CN2CCN(Cc3ccccc3)CC2)c2cc3c(cc2o1)CCC3
InChIKey: SLZGMGKWEBJRSC-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 374.48, ALogP 3.6, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O=C(c1cccs1)c1cn(CC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIKey: WRFSPYPJBBKAOV-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 400.5, ALogP 4.52, HBA 4, HBD 0, PSA 42.31, QED 0.47
Compound (SMILES): S=C(NCc1ccc2c(c1)OCO2)NCc1ccco1
InChIKey: FSUYHVLUQZICEP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.34, ALogP 2.17, HBA 4, HBD 2, PSA 55.66, QED 0.84
Compound (SMILES): CC1CCN(Cc2c(O)ccc3c(=O)c(-c4cccc(Cl)c4)c(C(F)(F)F)oc23)CC1
InChIKey: WFCKOHHUSPUVIV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 451.87, ALogP 6.07, HBA 4, HBD 1, PSA 53.68, QED 0.52
Compound (SMILES): CC(=O)c1cn(CC(=O)Nc2c(C)cccc2C)c2ccccc12
InChIKey: CSDNLVIDONXVRM-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 320.39, ALogP 4.1, HBA 3, HBD 1, PSA 51.1, QED 0.74
Compound (SMILES): C=C1C(=O)OC2C[C@@]3(C)CCCC(=C)[C@@H]3CC12
InChIKey: CVUANYCQTOGILD-PQNSMMMDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 232.32, ALogP 3.24, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CCC1CCCCN1C(=S)NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1C
InChIKey: WRXJRLLBNKYCRW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.6, ALogP 2.3, HBA 5, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cccc(Cl)c1)c1ccccc1Cl
InChIKey: UUYQFOSWDVZCAB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.26, ALogP 3.4, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): COc1ncccc1-c1nnn(-c2ccc(Cl)nc2)n1
InChIKey: PCOOMOQIJHCWEP-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.7, ALogP 1.78, HBA 7, HBD 0, PSA 78.61, QED 0.68
Compound (SMILES): O=C(O)c1cc(O)nc(S)n1
InChIKey: ISOQUWRYYNKKGX-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 172.16, ALogP 0.17, HBA 5, HBD 3, PSA 83.31, QED 0.42
Compound (SMILES): C=CCOc1c(CNc2nccs2)cccc1OCC
InChIKey: HATDOIIFKXUCRN-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 290.39, ALogP 3.72, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)CCc2ccccc2)sc1C
InChIKey: BOSTUYJRKSELPD-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.36, ALogP 3.33, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CN1C(=O)SC(Nc2cccc3ccccc23)C1=O
InChIKey: KNXZDCWCXLFCDU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.33, ALogP 2.9, HBA 4, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)cc1
InChIKey: YPQXOBXOYSDUMF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.44, ALogP 4.56, HBA 6, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CCOc1ccc(N2C(=O)CSC23CCCCC3)cc1
InChIKey: NMBLUEULJYTAMJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.42, ALogP 3.83, HBA 3, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): C=CCNC(N)=S
InChIKey: HTKFORQRBXIQHD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 116.19, ALogP 0.01, HBA 1, HBD 2, PSA 38.05, QED 0.39
Compound (SMILES): COc1ccc(C2Nc3ccc4ccccc4c3-c3c2c(=O)oc2ccccc32)cc1
InChIKey: RERWUIIUJAUTCA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.45, ALogP 6.14, HBA 4, HBD 1, PSA 51.47, QED 0.36
Compound (SMILES): COc1ccc(-c2noc(CN(C(=O)c3c(-c4ccccc4Cl)noc3C)C(C)C)n2)cc1
InChIKey: UJLOUEOGBBPIRQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 466.93, ALogP 5.41, HBA 7, HBD 0, PSA 94.49, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)C(=O)NCC3CCCO3)ccc21
InChIKey: SAOJTGQUMJUMOR-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 365.43, ALogP 3.05, HBA 4, HBD 2, PSA 72.36, QED 0.7
Compound (SMILES): CN1CCN(C(=O)c2ccc(F)c(F)c2)CC1
InChIKey: ZCPNSVBDWJVJSY-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 240.25, ALogP 1.35, HBA 2, HBD 0, PSA 23.55, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)no1
InChIKey: PPHFADFQVPMYBB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 328.29, ALogP 2.72, HBA 5, HBD 1, PSA 72.95, QED 0.94
Compound (SMILES): Clc1ccc(CSc2nc3cccnc3[nH]2)cc1
InChIKey: CUDZXVDGFRMUPM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.76, ALogP 3.9, HBA 3, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): O=C(O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: RQHPZTXKUDWDBO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 74402.9 nM (pChEMBL 4.130000114440918)
Descriptors: MW 343.34, ALogP 3.2, HBA 4, HBD 1, PSA 76.37, QED 0.61
Compound (SMILES): COC(=O)c1cn(-c2cccc(C)n2)cn1
InChIKey: YGMATZMQQHWPSX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 217.23, ALogP 1.36, HBA 5, HBD 0, PSA 57.01, QED 0.71
Compound (SMILES): O=C(CN1CCCC1)Nc1ccc([N+](=O)[O-])cc1
InChIKey: GSTWJGHEEBKDPK-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 249.27, ALogP 1.63, HBA 4, HBD 1, PSA 75.48, QED 0.65
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Cn1c(=O)n(Cc2ccco2)c(=O)c2cccnc21
InChIKey: FOANTBHKWTUUCQ-UHFFFAOYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 440.84, ALogP 2.5, HBA 8, HBD 1, PSA 108.36, QED 0.49
Compound (SMILES): Cn1c(N)c(N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIKey: USVHCLROFSBOHG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.35, ALogP -0.02, HBA 6, HBD 2, PSA 87.36, QED 0.81
Compound (SMILES): Cc1ccn(CC(=O)N2CCCC(N3CCN(c4ccc(F)cc4)CC3)C2)n1
InChIKey: JPLMQJNSEQROLP-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 385.49, ALogP 2.14, HBA 5, HBD 0, PSA 44.61, QED 0.81
Compound (SMILES): CC(C)Oc1ccc(NC(=O)Oc2ccccc2)cc1
InChIKey: VNMKDLNDIKTDDC-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.32, ALogP 4.08, HBA 3, HBD 1, PSA 47.56, QED 0.91
Compound (SMILES): O=C(CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12)Nc1ccccc1F
InChIKey: AWAKQZQBOUIEAM-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.38, ALogP 2.55, HBA 7, HBD 2, PSA 105.29, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)OCO3)no1
InChIKey: OXODSZPOYQHMPS-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 246.22, ALogP 1.96, HBA 5, HBD 1, PSA 73.59, QED 0.88
Compound (SMILES): O=C(c1cc(-c2ccncc2)nc2ccc(Br)cc12)N1CCN(c2ccccn2)CC1
InChIKey: SFFNMNWGTSXGKQ-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 474.36, ALogP 4.42, HBA 5, HBD 0, PSA 62.22, QED 0.44
Compound (SMILES): Fc1ccc(CN=C(S)NC2CCCC2)cc1
InChIKey: DVEKGFXPMYGORX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 252.36, ALogP 3.14, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): COc1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1.Cl
InChIKey: GDELMBQBDNIMJJ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 295.38, ALogP 1.54, HBA 5, HBD 1, PSA 51.16, QED 0.86
Compound (SMILES): O=C1C=C(NCc2ccccc2)c2ccccc2C1=O
InChIKey: KXFKWUFYZQYBFH-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 263.3, ALogP 2.58, HBA 3, HBD 1, PSA 46.17, QED 0.87
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(Cl)cc1
InChIKey: BSIQZPMGEPQFDO-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 402.91, ALogP 4.36, HBA 6, HBD 1, PSA 69.04, QED 0.59
Compound (SMILES): CCCC(=O)OCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1
InChIKey: BXPBGMMHKGQMPB-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 343.43, ALogP 3.45, HBA 5, HBD 1, PSA 73.22, QED 0.82
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc2c(c1)N(Cc1ccccc1)CCS2
InChIKey: MJFWXXRRQPCEQU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 408.95, ALogP 5.38, HBA 3, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIKey: JAWFXXLBXDAJAJ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 280.28, ALogP 3.41, HBA 4, HBD 0, PSA 65.14, QED 0.42
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(Br)cc4)sc3n2)c1
InChIKey: APHYVMDBSJETMH-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 439.33, ALogP 5.55, HBA 5, HBD 1, PSA 65.21, QED 0.42
Compound (SMILES): CN(C)CCOC(=O)NCC12CC3CC(CC(C3)C1)C2.Cl
InChIKey: XXZLSYCIWPKYEK-UHFFFAOYSA-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.41, ALogP 2.49, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=Cc2cc(Cl)ccc2OC1
InChIKey: JDOKWEBHARDMTN-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 320.18, ALogP 4.41, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(Cl)cn1
InChIKey: MQWQNPZAARADES-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.7, ALogP 3.3, HBA 2, HBD 1, PSA 41.99, QED 0.88
Compound (SMILES): O=C(NC1CCCC1)c1cc2ccccc2o1
InChIKey: ZUUNOLYECKILPZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 229.28, ALogP 3.11, HBA 2, HBD 1, PSA 42.24, QED 0.86
Compound (SMILES): CCN(CC)CCN1C(=O)C(O)=C(C(C)=O)C1c1ccccc1[N+](=O)[O-]
InChIKey: MKCHLZOISJTFDG-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 361.4, ALogP 2.22, HBA 6, HBD 1, PSA 103.99, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(OCc3cc(=O)n4c5c(sc4n3)CCCC5)cc2)c1
InChIKey: PDKAQGGEZRZWLE-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.54, ALogP 4.77, HBA 6, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)Cn1ncc2c3ccccc3n(CCC)c2c1=O
InChIKey: YDPOXIVDTPRGOC-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 354.45, ALogP 3.02, HBA 5, HBD 0, PSA 60.13, QED 0.66
Compound (SMILES): Cc1nnc(SCC(=O)Nc2ccc(Br)cc2)nc1O
InChIKey: NWIMGLPYBZMBGP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.22, ALogP 2.38, HBA 6, HBD 2, PSA 88, QED 0.82
Compound (SMILES): CC(C)(O)C(=O)NN=C(S)Nc1cccc(C(F)(F)F)c1
InChIKey: CUPVXBPTLVISSY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.32, ALogP 2.21, HBA 3, HBD 4, PSA 73.72, QED 0.3
Compound (SMILES): COc1nc2c(s1)C(=O)NCCC2
InChIKey: ANODHMFMMDDYQQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 198.25, ALogP 0.83, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): CCCOc1ccccc1C1CC(=O)NC(C)=C1C(=O)OCC(C)C
InChIKey: RVGAXLZZGBFUKT-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.44, ALogP 3.55, HBA 4, HBD 1, PSA 64.63, QED 0.77
Compound (SMILES): COc1ccc2c(c1OC)C(=O)NC(C)=C(C(=O)OC(C)(C)C)C2O
InChIKey: FHDMPYQQICMIRR-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 349.38, ALogP 2.1, HBA 6, HBD 2, PSA 94.09, QED 0.81
Compound (SMILES): O=C1CC(NCc2ccco2)C(=O)N1CCc1ccccc1
InChIKey: AGHCTKRIOYPGCC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.34, ALogP 1.74, HBA 4, HBD 1, PSA 62.55, QED 0.83
Compound (SMILES): CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2ccccn2)c1
InChIKey: HPKFHQWWNPHSEA-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.55, ALogP 5.2, HBA 3, HBD 1, PSA 28.16, QED 0.47
Compound (SMILES): Cc1ccc(NCc2cccn2-c2nnc(N3CCCCCC3)s2)cc1
InChIKey: FDJKURIMXJJPKS-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 367.52, ALogP 4.63, HBA 6, HBD 1, PSA 45.98, QED 0.71