lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(SCC(=O)C(C)(C)C)nnc1-c1cccnc1
InChIKey: OYLRUSJTJCLCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.39, ALogP 2.58, HBA 6, HBD 0, PSA 60.67, QED 0.81
Compound (SMILES): Cc1ccc(Cn2nnc3c(O)nc(C4CCN(C(=O)c5cccs5)CC4)nc32)cc1
InChIKey: QWUNTFKSIQYRDV-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 434.53, ALogP 3.36, HBA 8, HBD 1, PSA 97.03, QED 0.53
Compound (SMILES): Cc1cc(C)c(C#N)c(Nc2ccccc2)n1
InChIKey: JODKEDWWXCDCKD-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 223.28, ALogP 3.31, HBA 3, HBD 1, PSA 48.71, QED 0.85
Compound (SMILES): Cc1cc(C)cc(NC(=O)C(OC(=O)c2cccs2)c2ccccc2)c1
InChIKey: YMQJJMUGJYSDSO-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 365.45, ALogP 4.9, HBA 4, HBD 1, PSA 55.4, QED 0.65
Compound (SMILES): O=C(NC(=S)NNC(=O)c1ccccc1O)c1ccco1
InChIKey: SKJKXHNGEREEAU-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 305.31, ALogP 0.93, HBA 5, HBD 4, PSA 103.6, QED 0.49
Compound (SMILES): COc1cc(NC(=S)N2CCCCC2C)cc(OC)c1OC
InChIKey: GARRORWWYRTQDA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 324.45, ALogP 3.28, HBA 4, HBD 1, PSA 42.96, QED 0.86
Compound (SMILES): CCCC(C)NC(=O)c1cccc(Oc2ccccc2)c1
InChIKey: BQZVQJPPWQAKCX-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 283.37, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(COC(=O)c1ccccc1NC(=O)c1ccco1)Nc1ccc2c(c1)OCO2
InChIKey: ORVXHHYAJHYMCH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 408.37, ALogP 3.06, HBA 7, HBD 2, PSA 116.1, QED 0.6
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)C1CC1c1ccccc1
InChIKey: YJFAKJDQBVTXBU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.34, ALogP 3.2, HBA 3, HBD 1, PSA 47.56, QED 0.95
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1
InChIKey: BMFGTCNGIBWFAW-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.53, ALogP 3.3, HBA 9, HBD 1, PSA 98.42, QED 0.39
Compound (SMILES): CCCCCCn1c(-c2ccco2)nc2oc3cc(OC)ccc3c(=O)c2c1=O
InChIKey: VUVJDBOLIWGREG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 394.43, ALogP 4.35, HBA 7, HBD 0, PSA 87.47, QED 0.34
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(F)cc1)c1cc(Cl)ccc1O
InChIKey: MSGCNQVWSNOYJZ-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  100000 nM (pChEMBL 4)
Descriptors: MW 344.75, ALogP 1.81, HBA 4, HBD 3, PSA 95.5, QED 0.74
Compound (SMILES): Cc1ccc(Cn2nc(C)c3cc(C(=O)OCC(N)=O)sc32)cc1
InChIKey: BKAZKZISIUADHZ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.41, ALogP 2.41, HBA 6, HBD 1, PSA 87.21, QED 0.72
Compound (SMILES): Cc1cc(C)c(C2=CSC3=NS(=O)(=O)CCN23)c(C)c1
InChIKey: BEQRIIWNLKZHBH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 308.43, ALogP 2.66, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)N1CCCC(C(=O)c2ccc(-c3ccccc3)c(F)c2)C1
InChIKey: XJDQHVLIKZOCPF-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 390.48, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.74
Compound (SMILES): Nc1nc(NC(=O)c2ccccc2)nn1-c1ccccc1
InChIKey: OMFMTXNGSUSPPF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 2.1, HBA 5, HBD 2, PSA 85.83, QED 0.77
Compound (SMILES): COc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2C)cc1
InChIKey: BCUBXOZIRJFLPJ-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 365.43, ALogP 3.58, HBA 3, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): CC1CCN(C(=O)CCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1
InChIKey: IREFQHWSNXQVRJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.55, ALogP 2.1, HBA 6, HBD 1, PSA 84.3, QED 0.81
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(CC4CCCO4)c3nc12
InChIKey: XPXWHWPEIBBBCJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 444.5, ALogP 1.94, HBA 8, HBD 2, PSA 114.37, QED 0.46
Compound (SMILES): O=C(NCc1cccc(CNC(=O)c2ccco2)c1)c1ccco1
InChIKey: OSHVKTUXCUDDMV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 324.34, ALogP 2.73, HBA 4, HBD 2, PSA 84.48, QED 0.73
Compound (SMILES): S=C(NCCc1ccccc1)NCC1CCCO1
InChIKey: OAZFWPCOKXTGSL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 264.39, ALogP 1.87, HBA 2, HBD 2, PSA 33.29, QED 0.8
Compound (SMILES): CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1c1ccc(Br)o1
InChIKey: FDOXBIKWMSZMKL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.25, ALogP 2.21, HBA 7, HBD 1, PSA 103.04, QED 0.58
Compound (SMILES): O=C(NCc1cccs1)c1noc2c1CCCC2
InChIKey: COZSSXVMJMSTQW-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.33, ALogP 2.54, HBA 4, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1cc(N2CCCC2)ccc1NC(=O)COc1cccc(C(F)(F)F)c1
InChIKey: GIMJNPTZUNTSFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.39, ALogP 4.63, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1cc2nc(C3CCN(C(S)=NCCCOC(C)C)CC3)[nH]c2cc1C
InChIKey: QNLZUKURCHYWSB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.58, ALogP 4.46, HBA 3, HBD 2, PSA 53.51, QED 0.33
Compound (SMILES): CCCCOc1ccc(CSc2[nH]c(C)nc2[N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: BOFKDFKBPRKPOC-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 366.4, ALogP 4.01, HBA 7, HBD 1, PSA 124.19, QED 0.31
Compound (SMILES): CCn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21
InChIKey: VGEMDDJFIFVZLI-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 385.81, ALogP 2.46, HBA 5, HBD 3, PSA 100.43, QED 0.6
Compound (SMILES): O=c1ccc(C(F)(F)F)cn1Cc1cc(=O)n2ccsc2n1
InChIKey: TYUBQQZNYXUYFD-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 327.29, ALogP 1.98, HBA 6, HBD 0, PSA 56.37, QED 0.72
Compound (SMILES): Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
InChIKey: LAZKNAIDXUVRLT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.39, ALogP 3.82, HBA 4, HBD 0, PSA 34.2, QED 0.74
Compound (SMILES): O=C(Cc1sc(Nc2ccccc2)nc1-c1ccccc1)NCc1ccccn1
InChIKey: HXXRFJFHKPPBOF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.51, ALogP 4.81, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1c(F)cccc1NS(=O)(=O)c1ccc2c(c1)c(C)cc(=O)n2C
InChIKey: LPUIVDFKDCFWJW-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 360.41, ALogP 3.1, HBA 4, HBD 1, PSA 68.17, QED 0.78
Compound (SMILES): COc1cccc(CN2CCNC(=O)C2CC(=O)NC2Cc3ccccc3C2)c1
InChIKey: UXYURSJKCZCBAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.49, ALogP 1.67, HBA 4, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1c[nH]c2ccccc12
InChIKey: DQRTWXPZOLLNMT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 446.58, ALogP 3.89, HBA 6, HBD 1, PSA 70.05, QED 0.46
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2cnc(SCCN3CCOCC3)n2CC2CCCO2)cc1
InChIKey: XYAAFAOPDOEUJL-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 373.52, ALogP 3.15, HBA 6, HBD 0, PSA 39.52, QED 0.7
Compound (SMILES): Cc1c(C(=O)OCC(=O)N2C(C)CCCC2C)oc2ccccc12
InChIKey: ZNODJUZLIXFEAJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 329.4, ALogP 3.69, HBA 4, HBD 0, PSA 59.75, QED 0.81
Compound (SMILES): CCN(Cc1ccccc1)C(c1ccc(C)cc1)c1nnnn1C(C)(C)CC
InChIKey: PUUZKSNYSNKYBU-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 377.54, ALogP 4.74, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): COc1ccc(CC2(CCc3ccncc3)C(=O)NC(=O)NC2=O)c(OC)c1
InChIKey: BBBNIFZEEYUDND-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 383.4, ALogP 1.63, HBA 6, HBD 2, PSA 106.62, QED 0.7
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CSCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: DMUBBYXIJZVCFD-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 1289 nM (pChEMBL 5.889999866485596)
Descriptors: MW 470.04, ALogP 5.32, HBA 5, HBD 1, PSA 58.37, QED 0.48
Compound (SMILES): Cc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIKey: CDHAJNKEWXAYIV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.45, ALogP 4.35, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): N#Cc1cc(-c2ccccc2)nc(N2CCNCC2)n1
InChIKey: ICYQYOOQTLXFOF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.32, ALogP 1.42, HBA 5, HBD 1, PSA 64.84, QED 0.89
Compound (SMILES): O=C(NC(=S)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1)c1ccco1
InChIKey: YXJJSHOMDYVRSV-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.84, ALogP 2.68, HBA 6, HBD 1, PSA 91.86, QED 0.49
Compound (SMILES): COc1ccc(OC)c(C(O)C2CCCCN2)c1.Cl
InChIKey: XPZVRGRMADTOOY-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 251.33, ALogP 1.88, HBA 4, HBD 2, PSA 50.72, QED 0.86
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=S)NC(=O)c2cccs2)CC1
InChIKey: SUMWSTLXNRUTPQ-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 416.57, ALogP 3.18, HBA 5, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CC(C)C(=O)NC(C)C(c1cccs1)N1CCN(c2ccccc2)CC1
InChIKey: XCRSKTOCNGJLFY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.55, ALogP 3.77, HBA 4, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
InChIKey: SSWVPYMSHHEYAB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK). (Class of assay: confirmatory) [Related pubchem assays: 1868, 1379 ]
Measurement: Potency = 2111.4 nM (pChEMBL 5.670000076293945)
Descriptors: MW 323.4, ALogP 1.87, HBA 7, HBD 2, PSA 108.09, QED 0.87
Compound (SMILES): Cl.Clc1ccc(OCc2nnc(SCCN3CCCCC3)n2Cc2ccco2)cc1
InChIKey: VOWUCVGOEXWYHP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.98, ALogP 4.73, HBA 7, HBD 0, PSA 56.32, QED 0.46
Compound (SMILES): Cc1cccc(C)c1NC(=S)NC(=O)c1ccccc1F
InChIKey: SXQNLFAVAKSTGD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 302.37, ALogP 3.57, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)cc1
InChIKey: IZKCOKXYSNMZPX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 391.45, ALogP 4.41, HBA 6, HBD 1, PSA 72.7, QED 0.52
Compound (SMILES): O=S1(=O)CC=C(CSc2nc3ccccc3[nH]2)C1
InChIKey: NZHNRADMHYXMJA-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 280.37, ALogP 2.01, HBA 4, HBD 1, PSA 62.82, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(=O)N2CCOCC2)c1)c1cncc(Br)c1
InChIKey: BDHVJMSEUXMJFY-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.24, ALogP 2.57, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): COc1ccc(Cc2nn3c(Cn4nnc5ccccc54)nnc3s2)cc1
InChIKey: NJEQJUNOWLUBFR-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.43, ALogP 2.58, HBA 9, HBD 0, PSA 83.02, QED 0.47
Compound (SMILES): Cc1cccc(C)c1OCc1nnc(S)n1N
InChIKey: HNKHNHDGPWCQSO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 250.33, ALogP 1.48, HBA 6, HBD 2, PSA 65.96, QED 0.64
Compound (SMILES): O=C1CC(N2CCOCC2)C(=O)N1c1ccc2c(c1)OCO2
InChIKey: RSPIIDWDCDJEIP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.3, ALogP 0.38, HBA 6, HBD 0, PSA 68.31, QED 0.74
Compound (SMILES): COC(=O)c1ccc(C(=O)OC)c(NC(=O)COC(=O)c2ccccc2OC)c1
InChIKey: QJKOTZHMSHPAFH-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 401.37, ALogP 2.06, HBA 8, HBD 1, PSA 117.23, QED 0.55
Compound (SMILES): O=C1CN(C(=S)NC(=O)c2ccccc2[N+](=O)[O-])CCN1
InChIKey: COYLXPDDEUCOIN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.32, ALogP 0.04, HBA 5, HBD 2, PSA 104.58, QED 0.45
Compound (SMILES): Cn1cc(S(=O)(=O)CC(=O)NC2CCCCC2)c2ccccc21
InChIKey: XTGFJTKRDUTKRV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.44, ALogP 2.4, HBA 4, HBD 1, PSA 68.17, QED 0.93
Compound (SMILES): CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nc(O)nc3O)CC2)cc1
InChIKey: XYOJTARBLJIDAK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.49, ALogP 1.8, HBA 7, HBD 3, PSA 132.72, QED 0.67
Compound (SMILES): COc1cc(C)c(NC(S)=Nc2cccc(Cl)c2C)cc1OC
InChIKey: BPVGEBNNIMNPCP-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 350.87, ALogP 5, HBA 3, HBD 2, PSA 42.85, QED 0.46
Compound (SMILES): Cc1cc(O)n2c(C)nnc2n1
InChIKey: IXORZRDOCURLJZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 164.17, ALogP 0.45, HBA 5, HBD 1, PSA 63.31, QED 0.61
Compound (SMILES): O=C(NC1CCCC1)c1ccc([N+](=O)[O-])s1
InChIKey: UCYIAWGGDNXFTP-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 240.28, ALogP 2.33, HBA 4, HBD 1, PSA 72.24, QED 0.65
Compound (SMILES): Cc1nc(C[S+]([O-])c2ccc(Cl)cc2)cc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: AGAYXIREIJZWSY-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 440.78, ALogP 5.67, HBA 4, HBD 1, PSA 60.87, QED 0.5
Compound (SMILES): O=C(O)CCCC(=O)NCc1c(Cl)cccc1Sc1ccc(Cl)cc1
InChIKey: GTAPDBCIHYBTLZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 398.31, ALogP 5.02, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): Nc1ccccc1C(=O)N1CCc2ccccc21
InChIKey: WBIVLKJODIOWTB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 238.29, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): COc1ccc(CCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIKey: LUGUCJZNLQFPHD-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 241.33, ALogP 3.03, HBA 2, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2nc3cc4c(cc3s2)OCCO4)c1
InChIKey: AOLUXCPBFADWFK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 447.54, ALogP 3.35, HBA 7, HBD 1, PSA 97.83, QED 0.62
Compound (SMILES): Cc1sc2ncnc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)c2c1C
InChIKey: SDZCMORKKPHOAN-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 400.46, ALogP 2.26, HBA 7, HBD 0, PSA 88.77, QED 0.67
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
InChIKey: XZSBDUSINWPOSM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.38, ALogP 2.29, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): Cc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1
InChIKey: DBAUJOKFSLRHRA-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 364.79, ALogP 3.61, HBA 5, HBD 1, PSA 83.09, QED 0.72
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCCCC3)CC2)cc1OC
InChIKey: NPYLTMOJWYBGBY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 439.58, ALogP 1.81, HBA 5, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): CCc1cc(C(=O)COc2ccccc2F)c(O)cc1O
InChIKey: UIPCORYGHWFKKA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.29, ALogP 3.06, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): Cc1ccc(OCc2cc(C(=O)NC3CCCCC3)no2)cn1
InChIKey: KWJWCKOSVMZUEH-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 315.37, ALogP 3.02, HBA 5, HBD 1, PSA 77.25, QED 0.92
Compound (SMILES): COc1ccc(C2=Nc3nc(-c4ccccc4)cn3C(c3ccc(OC)cc3)C2)cc1
InChIKey: LYQRVDJYQDTLNC-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 409.49, ALogP 5.68, HBA 5, HBD 0, PSA 48.64, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc(-c3ccncc3)n2CC)c1C
InChIKey: OPWICCHHTJNNTF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 413.5, ALogP 3.46, HBA 8, HBD 1, PSA 102.76, QED 0.34
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3ccc4ccccc4c3)cc2)CC1
InChIKey: WNSYZUCOWVUFAM-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 345.45, ALogP 3.84, HBA 3, HBD 1, PSA 35.58, QED 0.78
Compound (SMILES): Fc1ccc(NC(=S)N2CCc3ccccc32)cc1
InChIKey: BZAFAXXYPYMYSL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 272.35, ALogP 3.59, HBA 1, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)=C1CCCCCC1
InChIKey: WLNKMRBZQTUXJR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.38, ALogP 3.61, HBA 2, HBD 1, PSA 52.89, QED 0.47
Compound (SMILES): COc1cc(-c2nnc(CSc3nc4ccccc4s3)o2)cc(OC)c1OC
InChIKey: ZLCSGICJWKGNJV-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 415.5, ALogP 4.66, HBA 9, HBD 0, PSA 79.5, QED 0.4
Compound (SMILES): COc1ccc(N2CCN(c3oc(Cc4cccc5ccccc45)nc3C#N)CC2)cc1
InChIKey: PZDCUCQSWHAQPY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.5, ALogP 4.63, HBA 6, HBD 0, PSA 65.53, QED 0.47
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: DWGXAEAVKQFLCC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.51, ALogP 1.7, HBA 8, HBD 1, PSA 131.32, QED 0.49
Compound (SMILES): Nc1ncc2c(n1)-c1cc(Cl)ccc1SC2
InChIKey: UZJPMIAQMGQZSN-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.73, ALogP 2.98, HBA 4, HBD 1, PSA 51.8, QED 0.78
Compound (SMILES): CC(=O)N(C(C)=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIKey: JGEFVPMVNLYHAB-GHXNOFRVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.84, ALogP 2.85, HBA 5, HBD 0, PSA 57.69, QED 0.6
Compound (SMILES): COc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1
InChIKey: UPHLRCWSZFEBCN-DHZHZOJOSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 392.44, ALogP 3.67, HBA 7, HBD 0, PSA 69.9, QED 0.38
Compound (SMILES): O=C(CN1C(=O)CCC1=O)Nc1nc2ccc(Br)cc2s1
InChIKey: CXWHRDHONJXUFX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.21, ALogP 2.15, HBA 5, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): CC(=O)NCCc1cc2ccc(C)c(C)c2nc1O
InChIKey: HRXDVZKNUSJCAE-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 258.32, ALogP 2.24, HBA 3, HBD 2, PSA 62.22, QED 0.89
Compound (SMILES): N#Cc1cccc(NC(=O)COc2ccc(-n3ccnc3)cc2)c1
InChIKey: DMEUWIVXSIWBLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 318.34, ALogP 2.76, HBA 5, HBD 1, PSA 79.94, QED 0.78
Compound (SMILES): CC(C)(C)NC(=O)C(c1ccco1)N(C(=O)c1ccc(CN2CCOCC2)o1)c1ccccc1
InChIKey: AFYQIALDFZHPAZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 465.55, ALogP 4.01, HBA 6, HBD 1, PSA 88.16, QED 0.57
Compound (SMILES): O=P(Nc1ccccc1)(Nc1ccccc1)Oc1cccc(Cl)c1
InChIKey: GYLHKEZFHVNIOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 358.77, ALogP 6.05, HBA 2, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)NNC(=O)C2Cc3c(ccc4ccccc34)O2)cc1
InChIKey: YXBKTUIUENZVFM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.44, ALogP 2.46, HBA 4, HBD 2, PSA 84.5, QED 0.68