lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H]1C[C@@H]1[C@H](NC(=O)c1ccccc1)c1ccccc1
InChIKey: ACRQUHIUPAZNMP-YESZJQIVSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 309.37, ALogP 2.97, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cl.O.O=C(CCN1CCOCC1)Nc1ccc2c(c1)N(C(=O)CN1CCOCC1)c1ccccc1CC2
InChIKey: IPFBONZKZNGCOE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.59, ALogP 2.44, HBA 6, HBD 1, PSA 74.35, QED 0.69
Compound (SMILES): CCCCCc1cc(=O)oc2c(C(CCN3CCCC(C)C3)c3ccc(N(C)C)cc3)c(OC)cc(OC)c12
InChIKey: XSULJBUFDAGKHO-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 534.74, ALogP 6.86, HBA 6, HBD 0, PSA 55.15, QED 0.19
Compound (SMILES): S=C(Nc1cccc(Cl)c1)N(CCCN1CCCC1)Cc1cccn1Cc1ccc(Cl)cc1
InChIKey: MXLFJBAJDFTZCN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 501.53, ALogP 6.53, HBA 3, HBD 1, PSA 23.44, QED 0.34
Compound (SMILES): Cc1nc(-n2nc3c(c2O)CCCC3)[nH]c(=O)c1Cc1ccccc1
InChIKey: YBWRECZKQSFDCZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 14239 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.39, ALogP 2.44, HBA 5, HBD 2, PSA 83.8, QED 0.77
Compound (SMILES): COc1ccc(CCCc2nnc(SCC(=O)Nc3cccc(C)c3)o2)cc1
InChIKey: UIAPKCUFBFFZSV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 397.5, ALogP 4.29, HBA 6, HBD 1, PSA 77.25, QED 0.54
Compound (SMILES): N#C/C(=C(/O)CSc1ccccn1)c1nc2ccccc2s1
InChIKey: LEYARMZOMMPPII-QBFSEMIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 4.28, HBA 6, HBD 1, PSA 69.8, QED 0.44
Compound (SMILES): COc1c(C)cc(Br)cc1C(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: RGRAJKWXNUNYRI-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 411.3, ALogP 5, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)/C(=C\c1cccs1)NC(=O)c1ccccc1
InChIKey: UGUMFWUQQSOYGY-NBVRZTHBSA-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 348.43, ALogP 4.16, HBA 3, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O
InChIKey: GCABVBUOAZXUSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.36, ALogP 2.9, HBA 7, HBD 1, PSA 73.85, QED 0.47
Compound (SMILES): CCn1c(=O)cc(OCC(=O)NCC2CCCO2)c2ccccc21
InChIKey: USMJAIGTJVUKOU-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.38, ALogP 1.7, HBA 5, HBD 1, PSA 69.56, QED 0.88
Compound (SMILES): Cc1c(NC(=S)NC(=O)c2ccc(COc3ccccc3)cc2)cccc1C(=O)O
InChIKey: SKYVEFZUKHSTLR-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 420.49, ALogP 4.4, HBA 4, HBD 3, PSA 87.66, QED 0.51
Compound (SMILES): O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1Cc1ccco1
InChIKey: GPVATJZRGXIQPH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 355.39, ALogP 3.67, HBA 3, HBD 0, PSA 50.52, QED 0.66
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN(C)C)c2c1
InChIKey: FOHUFBDYHGPCAD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP 2.23, HBA 3, HBD 1, PSA 45.33, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)o1
InChIKey: XFEPFYBCGILMAN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 245.23, ALogP 2.57, HBA 4, HBD 1, PSA 60.7, QED 0.88
Compound (SMILES): O=C1NCC(COCc2ccco2)O1
InChIKey: MSGSRZFCRYASFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 197.19, ALogP 0.9, HBA 4, HBD 1, PSA 60.7, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2ccc(Oc3cccnc3)nc2)cc1
InChIKey: MVTVYHFGARENKA-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.42, ALogP 4.82, HBA 4, HBD 1, PSA 64.11, QED 0.73
Compound (SMILES): CN(C)c1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1
InChIKey: PTJZCAZOEZCNSV-DHZHZOJOSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7831 nM (pChEMBL 5.110000133514404)
Descriptors: MW 330.23, ALogP 4.41, HBA 2, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1Cl)Nc1ccc(C(=O)O)cc1
InChIKey: LDGICYASGFRTIV-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 465.92, ALogP 4.41, HBA 7, HBD 2, PSA 110, QED 0.39
Compound (SMILES): CC(=O)N(C1CC(C)C(C#N)(C#N)C1(C#N)C#N)N(C)C
InChIKey: OUPUBHDCUACHAN-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 284.32, ALogP 0.79, HBA 6, HBD 0, PSA 118.71, QED 0.69
Compound (SMILES): Cc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)c(C)s1
InChIKey: NHVYDSAQTXHCDK-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 288.4, ALogP 2.58, HBA 6, HBD 2, PSA 99.62, QED 0.83
Compound (SMILES): COC(=O)c1ccccc1NC(=S)NC(C)=O
InChIKey: QPGMVJHNIHMEEO-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 252.29, ALogP 1.31, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1c(C(=O)OCCOc2ccccc2)[nH]c2c1C(=O)CCC2
InChIKey: CRAKJHCKYPKBKQ-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 313.35, ALogP 3.08, HBA 4, HBD 1, PSA 68.39, QED 0.68
Compound (SMILES): CC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2
InChIKey: OKTKSLDZBJMTFM-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 287.39, ALogP 3.19, HBA 4, HBD 1, PSA 46.92, QED 0.92
Compound (SMILES): CSc1cccc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)c1
InChIKey: UTOKQYWABAEKGC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4130 nM (pChEMBL 5.383999824523926)
Descriptors: MW 378.52, ALogP 3.43, HBA 4, HBD 1, PSA 66.48, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)n2[nH]c(=O)cc2N)cc1
InChIKey: MFQYZJGZHOOVEJ-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.28, ALogP 0.3, HBA 5, HBD 2, PSA 97.95, QED 0.8
Compound (SMILES): CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIKey: AXWOTAYWRNTUQV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.45, ALogP 1.32, HBA 8, HBD 1, PSA 98.98, QED 0.48
Compound (SMILES): O=S(=O)(Nc1cnc2ccccc2c1)c1cc(Cl)ccc1F
InChIKey: NCYPDSAVYUQFQH-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 336.78, ALogP 3.83, HBA 3, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): Cc1cc(C)c(C(N)=O)c(NCCc2ccccc2)n1
InChIKey: HOAUSGYMJMKDTG-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 269.35, ALogP 2.45, HBA 3, HBD 2, PSA 68.01, QED 0.88
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)O)c2c1
InChIKey: KMZLQPLMSQBZOY-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 263.32, ALogP 2.73, HBA 4, HBD 1, PSA 59.42, QED 0.86
Compound (SMILES): Cc1ccc(C(=O)C[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: WSKPYKXAYSMOBZ-UHFFFAOYSA-M
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 345.47, ALogP 4.36, HBA 2, HBD 0, PSA 25.88, QED 0.51
Compound (SMILES): COc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2cccs2)c1
InChIKey: VCRPSZGXVPHCAU-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 437.55, ALogP 4.25, HBA 7, HBD 1, PSA 73.22, QED 0.35
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIKey: MDZLOXIZTBGBQW-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 338.36, ALogP 1.63, HBA 4, HBD 1, PSA 83.55, QED 0.51
Compound (SMILES): C/C(Cl)=C\Cn1c(NCCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KWMZBBBMSTVLLF-JLHYYAGUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 387.87, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(N)cc1
InChIKey: QNGVNLMMEQUVQK-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 164.25, ALogP 2.12, HBA 2, HBD 1, PSA 29.26, QED 0.69
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccn3)C2=O)cc1
InChIKey: CMRCYZLRSDSGMN-SSZFMOIBSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.53, ALogP 4.01, HBA 5, HBD 1, PSA 62.3, QED 0.59
Compound (SMILES): CS(=O)(=O)N(CCc1ccccc1)CC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: CWEITHQGTWBEKE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.56, ALogP 1.84, HBA 4, HBD 0, PSA 60.93, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C(=O)OC)CCN(C)C4)cc2)CC1.Cl
InChIKey: ANYQFGCQWLIRBA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 550.66, ALogP 2.24, HBA 9, HBD 1, PSA 125.56, QED 0.54
Compound (SMILES): COc1cn(-c2ccccc2)nc1C(=O)Nc1ccccc1
InChIKey: TXEHAOFNNHRGSH-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 293.33, ALogP 3.13, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): Cc1ccc(OCCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1C
InChIKey: BRZWLWOQTIGXLS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.49, ALogP 2.79, HBA 4, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): C=CCc1cc(OC)ccc1OCC(O)CN1CCN(c2ccc(OC)cc2)CC1.Cl
InChIKey: JRHFTLXUALPRNZ-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.53, ALogP 2.99, HBA 6, HBD 1, PSA 54.4, QED 0.61
Compound (SMILES): CSCc1cc(N(C)C)nc(SCc2ccc(Cl)cc2Cl)n1
InChIKey: MUVOHRFDONQGTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.36, ALogP 5, HBA 5, HBD 0, PSA 29.02, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(C(=O)C3CCCN(S(=O)(=O)c4ccc(Br)s4)C3)CC2)c1
InChIKey: CBOHEIOCTSETSB-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 528.49, ALogP 3.27, HBA 6, HBD 0, PSA 70.16, QED 0.6
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)c1
InChIKey: OMWQOHVPGWSPSJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.5, ALogP 3.16, HBA 7, HBD 2, PSA 119.51, QED 0.58
Compound (SMILES): COc1ccc(-c2nsc(NC(=O)c3oc4cc(C)c(C)cc4c3C)n2)cc1
InChIKey: HVKOXAGPHQEJAW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 393.47, ALogP 5.14, HBA 6, HBD 1, PSA 77.25, QED 0.52
Compound (SMILES): S=C(Nc1ccc2c(c1)OCO2)N1CCN(Cc2ccco2)CC1
InChIKey: SJXKOSOSNRUTAX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.42, ALogP 2.52, HBA 5, HBD 1, PSA 50.11, QED 0.86
Compound (SMILES): O=C(C(NS(=O)(=O)c1cccc2nsnc12)c1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: LAWBJHHXBZYRKU-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. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 494.6, ALogP 2.45, HBA 8, HBD 1, PSA 108.39, QED 0.44
Compound (SMILES): O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1
InChIKey: DLNRKMHQYFNWNT-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 466.54, ALogP 2.3, HBA 7, HBD 2, PSA 115.34, QED 0.45
Compound (SMILES): Cc1nn2c(COc3ccc(NC(=O)C(C)C)cc3)nnc2c2ccccc12
InChIKey: NEKJTXBBMBJLMI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 375.43, ALogP 3.76, HBA 6, HBD 1, PSA 81.41, QED 0.57
Compound (SMILES): O=C1CCCC(=O)C1=NNc1cccc(C(=O)O)c1
InChIKey: WEGXBMIQUXSMGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.25, ALogP 1.47, HBA 5, HBD 2, PSA 95.83, QED 0.8
Compound (SMILES): Cn1cccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2Cl)C1=O
InChIKey: OCLFLRLSJRUZLN-UKTHLTGXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.77, ALogP 2.34, HBA 4, HBD 1, PSA 71.41, QED 0.69
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1
InChIKey: IEALWWLVMDEZDT-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 346.43, ALogP 3.61, HBA 5, HBD 1, PSA 76.13, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: MFQIGFQXUBKVSJ-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 213.62, ALogP 2, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1
InChIKey: BHIJZTRBCQZDRH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.81, ALogP 3.74, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): O=C(CSc1nc[nH]n1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
InChIKey: BXYPAUPAZSKHBI-JLHYYAGUSA-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 409.47, ALogP 3.91, HBA 7, HBD 1, PSA 100.52, QED 0.64
Compound (SMILES): CC(c1ccccn1)N(C)C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1
InChIKey: AKZMVEIFYOALHF-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.43, ALogP 4.79, HBA 4, HBD 0, PSA 59.23, QED 0.49
Compound (SMILES): NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cccn3c(=O)c4cc(Cl)ccc4nc23)CC1
InChIKey: XRPNCQQSJLIBMY-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 467.96, ALogP 2.45, HBA 6, HBD 1, PSA 101.01, QED 0.6
Compound (SMILES): CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1
InChIKey: CFIHYMXDIHOLKK-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 379.46, ALogP 4.25, HBA 5, HBD 0, PSA 63.68, QED 0.55
Compound (SMILES): Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WHIMEJNUNHPGSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.91, ALogP 1.69, HBA 5, HBD 2, PSA 106.34, QED 0.61
Compound (SMILES): CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1
InChIKey: NHGNZCPUANLRFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.88, ALogP 2.17, HBA 8, HBD 0, PSA 90.94, QED 0.65
Compound (SMILES): C=CCSc1nc(O)c2ccccc2n1
InChIKey: CGPOXFJAHRMCGV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.28, ALogP 2.61, HBA 4, HBD 1, PSA 46.01, QED 0.49
Compound (SMILES): COc1cccc(-c2ccc(-c3noc(-c4ccccc4Br)n3)c(OC)n2)c1
InChIKey: LUCQLLZCMHWTOE-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 438.28, ALogP 5.25, HBA 6, HBD 0, PSA 70.27, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2cccnc2)cc1OC
InChIKey: PQLPCLMOWHHBJN-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 258.28, ALogP 2.35, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)c1ccc(Br)s1
InChIKey: CQKKZWHROYCHKQ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 326.17, ALogP 3.49, HBA 4, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): CC(C)(C)c1nnc(NC(=O)c2cccs2)s1
InChIKey: NNSYALUAKUVTLB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 267.38, ALogP 3.15, HBA 5, HBD 1, PSA 54.88, QED 0.91
Compound (SMILES): O=C(CN1C(=O)CC(c2ccco2)Sc2ccccc21)Nc1ccc2c(c1)OCCO2
InChIKey: BOJMLDXPVUJIPT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.49, ALogP 4.26, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): Cc1cccc(Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)c1
InChIKey: TZFYUPKNQHJMPJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 325.42, ALogP 5.66, HBA 3, HBD 1, PSA 37.81, QED 0.53
Compound (SMILES): O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O
InChIKey: MJYDZJYRYYUNLE-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 360.46, ALogP 3.76, HBA 3, HBD 0, PSA 36.69, QED 0.7
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BFHYULQDPAECKI-ZTKNDDPJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 681.74, ALogP 5.48, HBA 7, HBD 0, PSA 90.31, QED 0.24
Compound (SMILES): O=c1oc2c3c(ccc2c2ccccc12)OCN(Cc1cccc(Cl)c1)C3
InChIKey: OQEHXRZZXHNHBK-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 377.83, ALogP 4.95, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CCc1ccccc1N(C)C(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3
InChIKey: PFOIICAKINQQIF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 395.53, ALogP 4.33, HBA 5, HBD 0, PSA 55.2, QED 0.66
Compound (SMILES): Cc1cc(C(F)(F)F)n(-c2nc(C(=O)Nc3ccccc3Oc3ccccc3)cs2)n1
InChIKey: JLGLDXXVJHTSRB-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 444.44, ALogP 5.7, HBA 6, HBD 1, PSA 69.04, QED 0.43
Compound (SMILES): Cc1ccccc1C(=O)O/N=C(\N)c1ccccc1
InChIKey: RLLIUBHOTCUQQU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.29, ALogP 2.47, HBA 3, HBD 1, PSA 64.68, QED 0.4
Compound (SMILES): Cn1c(-c2ccc3c(c2)OCO3)cnc1NCc1ccccc1Cl.O=C(O)C(=O)O
InChIKey: RBLCJAFZUPXGEM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.8, ALogP 4.08, HBA 5, HBD 1, PSA 48.31, QED 0.78
Compound (SMILES): Cc1c(CCOC(=O)c2ccc([N+](=O)[O-])cc2)sc[n+]1CC(=O)c1ccccc1.[Br-]
InChIKey: GZEQWZVHQSAGBT-UHFFFAOYSA-M
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 411.46, ALogP 3.53, HBA 6, HBD 0, PSA 90.39, QED 0.19
Compound (SMILES): O=C(O)c1cc(Br)ccc1NN=C1CCCCC1
InChIKey: VMQIPBQIBXQQCZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.18, ALogP 3.88, HBA 3, HBD 2, PSA 61.69, QED 0.83
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O
InChIKey: VEABBDUXRVQIQY-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 258.19, ALogP 1.73, HBA 5, HBD 1, PSA 100.75, QED 0.36
Compound (SMILES): C=N[C@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1.[Na+]
InChIKey: CRTBAVDGJWEWNJ-HZYOGCBASA-M
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 361.42, ALogP 1.06, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): O=C(c1ccco1)N1CCN(CC(=O)N(C2CCCCC2)C2CCS(=O)(=O)C2)CC1
InChIKey: WQOUWGPUGQJKNI-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 437.56, ALogP 1.39, HBA 6, HBD 0, PSA 91.14, QED 0.69
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1N1CCOCC1
InChIKey: XAGWXZRVFOZLMS-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay. (Class of assay: confirmatory) [Related pubchem assays: 1476 (Cruzain without detergent), 1478 (Cruzain with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 261.31, ALogP 2.11, HBA 6, HBD 0, PSA 62.29, QED 0.83
Compound (SMILES): O=C(COc1ccc(Br)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: QODAZHNIFMFMGF-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 425.28, ALogP 4.72, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2ccccc2oc1=O
InChIKey: CCDISSFUHLHHBV-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 309.32, ALogP 3.44, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): CCOC(=O)c1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: YDXBADCWZQEAFA-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 278.33, ALogP 2.45, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): CCOC(=O)N1CCC(NCc2c(C(=O)N(C)Cc3ccccc3)nc3ccccn23)CC1
InChIKey: LCQZLROKLVZGPX-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 449.56, ALogP 3.32, HBA 6, HBD 1, PSA 79.18, QED 0.6
Compound (SMILES): CN(Cc1ccco1)c1ncncc1-c1ccc2c(c1)OCO2
InChIKey: GXZWRFOYMNJVFA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 309.32, ALogP 3.1, HBA 6, HBD 0, PSA 60.62, QED 0.74
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cccc(C)c2C)CC1.Cl
InChIKey: REEQSZABADKFBF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.58, ALogP 3.52, HBA 7, HBD 0, PSA 59.31, QED 0.66
Compound (SMILES): COc1ccc2nc(C)cc(N3CC(C)OC(C)C3)c2c1
InChIKey: LMJXRJNCKLMDRB-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 286.38, ALogP 3.17, HBA 4, HBD 0, PSA 34.59, QED 0.85
Compound (SMILES): CCc1nnc(NC(=O)CSc2ncc(-c3ccccc3)n2CC)s1
InChIKey: DTESUVZTGSZVBT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.51, ALogP 3.71, HBA 7, HBD 1, PSA 72.7, QED 0.64
Compound (SMILES): O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1ccoc1
InChIKey: UGUGTEYIZVDUAP-GHXNOFRVSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.31, ALogP 2.25, HBA 4, HBD 1, PSA 62.55, QED 0.52
Compound (SMILES): CC(NC(=O)c1cccnc1)C(=O)[O-].[Na+]
InChIKey: WRFVHDOTHPREMA-UHFFFAOYSA-M
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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 194.19, ALogP 0.28, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc21
InChIKey: AKZGDTZRWAREED-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 398.41, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): CCN(CC(=O)Nc1ccc(C(C)=O)cc1)CC(=O)Nc1ccccc1C(F)(F)F
InChIKey: WXJNFLMFZVKNOS-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 421.42, ALogP 3.81, HBA 4, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Oc1ccccc1N
InChIKey: WUZQPBRFCWOLAW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 235.2, ALogP 1.1, HBA 7, HBD 1, PSA 109.1, QED 0.48