lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N=C(S)NCc2ccccc2)c(C)c1
InChIKey: USBADLZBOUJWQZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.4, ALogP 4.01, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc(CCN2CC(C(=O)NCCN3CCCCCC3)CC2=O)cc1
InChIKey: IXDYANAKPITBKV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.53, ALogP 2.38, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)Nc3cc(OC)c(OC)c(OC)c3)o2)cc1
InChIKey: VFSWRSFWYFJRSC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.45, ALogP 4.54, HBA 7, HBD 1, PSA 88.39, QED 0.51
Compound (SMILES): NNC(=O)c1ccc(-c2ccccc2F)cc1
InChIKey: JECYSDNNXSKYNP-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 230.24, ALogP 2.1, HBA 2, HBD 2, PSA 55.12, QED 0.47
Compound (SMILES): CC1=CC(=C(C#N)c2nc3ccccc3s2)C=C(C)N1c1ccc(F)cc1
InChIKey: HAYRGQOHDHASSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.46, ALogP 6.04, HBA 4, HBD 0, PSA 39.92, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc(-c3ccccn3)n2N)c(OC)c1
InChIKey: JCMMJJBPFDUQAR-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 386.44, ALogP 1.8, HBA 9, HBD 2, PSA 117.18, QED 0.47
Compound (SMILES): CNC(=O)c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: WBROORVABHRFDD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 269.3, ALogP 2.69, HBA 2, HBD 3, PSA 70.23, QED 0.8
Compound (SMILES): COc1ccc(CN=C(S)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: SSULPWZLKFRUJO-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 355.51, ALogP 3.3, HBA 3, HBD 1, PSA 28.07, QED 0.51
Compound (SMILES): CCOc1ccccc1C1CC(c2ccccc2)Nc2nc(N)nn21.Cl
InChIKey: JKOMTGVZTXJJBK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.41, ALogP 3.41, HBA 6, HBD 2, PSA 77.99, QED 0.76
Compound (SMILES): NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)[O-])C3SC2)cc1.[Na+]
InChIKey: REACMANCWHKJSM-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 532.56, ALogP -0.9, HBA 8, HBD 3, PSA 190.88, QED 0.22
Compound (SMILES): O=C(c1cc(-c2cccc(Cl)c2)on1)N1CCCC1
InChIKey: NZMTXAIJNJWLJD-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.72, ALogP 3.23, HBA 3, HBD 0, PSA 46.34, QED 0.85
Compound (SMILES): Cc1ccnc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1
InChIKey: FANVBNLJRYFBJO-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 309.33, ALogP 2.2, HBA 5, HBD 2, PSA 84.22, QED 0.76
Compound (SMILES): COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: BLORUYUWRJDNNF-STZFKDTASA-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 416.43, ALogP 3.8, HBA 4, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)C(=O)Nc1cccnc1
InChIKey: QNHODDLRAOHBDD-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 241.25, ALogP 1.66, HBA 3, HBD 2, PSA 71.09, QED 0.79
Compound (SMILES): COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cc(C)on2)cc1
InChIKey: LAQCCCBXZUYFHH-IBYQIKJCSA-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 509.53, ALogP 4.54, HBA 7, HBD 2, PSA 119.76, QED 0.39
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)OC(=O)c2cccc(S(=O)(=O)N3CCN(C)CC3)c2)c1
InChIKey: ZPJURDVFCLRPCZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 473.55, ALogP 2.01, HBA 7, HBD 1, PSA 113.09, QED 0.48
Compound (SMILES): Cc1ccc(-n2c([S-])c(C(=O)NC(C)c3ccccc3)[n+]3ccccc23)cc1
InChIKey: PUKFBVCCKZFSBJ-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 387.51, ALogP 3.92, HBA 3, HBD 1, PSA 38.13, QED 0.43
Compound (SMILES): CC1CC(c2ccccc2)n2nc(NC(=O)c3ccco3)nc2N1
InChIKey: CXCQJULFABDADJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 323.36, ALogP 2.92, HBA 6, HBD 2, PSA 84.98, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3Cl)oc2N2CCN(C)CC2)cc1
InChIKey: IJZRJYXXPNUMQH-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 431.95, ALogP 3.89, HBA 6, HBD 0, PSA 66.65, QED 0.62
Compound (SMILES): O=C1c2cc(O)cc(O)c2OC[C@@H]1c1ccc(O)c(O)c1
InChIKey: PTKYBKZGMPXIQK-SNVBAGLBSA-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 288.25, ALogP 1.87, HBA 6, HBD 4, PSA 107.22, QED 0.6
Compound (SMILES): COC(=O)c1ccc(NC(=O)CSC2=NC(=O)C(c3ccccc3)C(=O)N2)cc1
InChIKey: AUMZQXRUTRBASE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.44, ALogP 1.94, HBA 6, HBD 2, PSA 113.93, QED 0.57
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCCC1
InChIKey: DSJASXHSXKGXPD-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 288.44, ALogP 3.97, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): COc1ccc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCC4)SC3=NC2=O)cc1OC
InChIKey: WUPUTCZCHCSATN-JJIJXQAVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.49, ALogP 2.34, HBA 7, HBD 1, PSA 107.65, QED 0.72
Compound (SMILES): Cc1ccc(OCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1
InChIKey: URNIAGQVUXFYIU-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 340.3, ALogP 4.41, HBA 4, HBD 1, PSA 64.4, QED 0.48
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
InChIKey: YWLXLRUDGLRYDR-SKXCCXORSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 544.6, ALogP 1.08, HBA 10, HBD 4, PSA 159.82, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)s1)N1CCN(c2ncccn2)CC1
InChIKey: GHNBNOSIGGCPIF-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.85, ALogP 1.7, HBA 6, HBD 0, PSA 66.4, QED 0.85
Compound (SMILES): NNC(=O)CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
InChIKey: XLGCMZLSEXRBSG-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 387.24, ALogP 1.62, HBA 4, HBD 2, PSA 87.79, QED 0.48
Compound (SMILES): COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)n2nnc3ccccc32)c1
InChIKey: JLDPLLXBILOCTH-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 395.42, ALogP 3.98, HBA 7, HBD 0, PSA 74.83, QED 0.46
Compound (SMILES): COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccccc4n(Cc4cc(C)ccc4C)c3=O)cc2)cc1OC
InChIKey: MSFOGTGFPYAWSO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 577.68, ALogP 4.87, HBA 7, HBD 1, PSA 91.56, QED 0.26
Compound (SMILES): CCN(CC)CCCC(C)NC(=C1C(=O)N(C)C(=O)N(C)C1=O)c1ccccc1
InChIKey: WJZDRVISRFVUPB-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.52, ALogP 2.55, HBA 5, HBD 1, PSA 72.96, QED 0.51
Compound (SMILES): CC(C)CCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21
InChIKey: FCUZURRRATXVNH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.52, ALogP 4.2, HBA 6, HBD 2, PSA 85.83, QED 0.51
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCC2)N(CCCO)C(=O)Cn2nnc(-c3ccc(C)o3)n2)cc1
InChIKey: HKGUYLHRBRFINR-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 496.57, ALogP 2.26, HBA 9, HBD 2, PSA 135.61, QED 0.41
Compound (SMILES): CCOC(=O)Oc1c(OC)cc(C(=O)O[C@H]2C[C@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@@H]4C[C@H]3[C@@H](C(=O)OC)[C@@H]2OC)cc1OC
InChIKey: ZCDNRPPFBQDQHR-ZXQAIMBNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 666.72, ALogP 4.7, HBA 12, HBD 1, PSA 144.08, QED 0.19
Compound (SMILES): O=C(O)C(=O)O.O=C(c1ccc(F)cc1)N1CCN(C2CC3CCC2C3)CC1
InChIKey: OMAJJMMDCVAHBE-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 302.39, ALogP 2.77, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccccc2SC)on1
InChIKey: NFMGBYTUDDAIIG-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 398.53, ALogP 5.1, HBA 5, HBD 0, PSA 55.57, QED 0.43
Compound (SMILES): Cc1ccc2oc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)c(C)c2c1
InChIKey: UBNWJLPVJLOWLK-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 357.45, ALogP 2.33, HBA 4, HBD 1, PSA 65.79, QED 0.91
Compound (SMILES): CN(C)c1cccc2c1c(NC(=O)c1ccc(F)cc1)nn2C
InChIKey: KQAYQVLKWQVCGO-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.35, ALogP 3.03, HBA 4, HBD 1, PSA 50.16, QED 0.81
Compound (SMILES): COc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1
InChIKey: FYFVZINDOFSFFS-KOJZRSEWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 485.58, ALogP 5.27, HBA 6, HBD 0, PSA 57.23, QED 0.41
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(F)cc3)CC2C)c1
InChIKey: GEJHZDILFYQYGL-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 327.4, ALogP 3.88, HBA 2, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COc1cc(/C(C)=C/c2ccccc2)c2c(c1)oc1ccccc12
InChIKey: NLYBEJZYWIFLNP-NTCAYCPXSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 314.38, ALogP 6.16, HBA 2, HBD 0, PSA 22.37, QED 0.42
Compound (SMILES): CCCCOc1ccc(CN=C(N)N)cc1Cl
InChIKey: NPRFQPBCXGRCCG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 255.75, ALogP 2.29, HBA 2, HBD 2, PSA 73.63, QED 0.47
Compound (SMILES): Cc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: GGSONIMAPMHFEF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.39, ALogP 5.06, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): COc1cccc(OCC(=O)Nc2ccc(OC)c(OC)c2)c1
InChIKey: JHWGDXMIKRWDKM-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 317.34, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.85
Compound (SMILES): CCOc1ccc(N(CC(=O)NC2CCCCCC2)S(=O)(=O)c2ccccc2)cc1
InChIKey: NNHIITNDMZMHLF-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 430.57, ALogP 4.12, HBA 4, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): O=C(NCC1CCCO1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: JXNQOFHJKGORJD-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 482.56, ALogP 2.23, HBA 7, HBD 1, PSA 110.72, QED 0.57
Compound (SMILES): COc1ccc(CCNC(=O)C23CN(Cc4ccccc4)CC2C(c2ccc([N+](=O)[O-])cc2)=NO3)cc1
InChIKey: CANICMYTUWQJGA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 500.56, ALogP 3.57, HBA 7, HBD 1, PSA 106.3, QED 0.36
Compound (SMILES): CCc1ccc(-c2c(C)sc(NC(C)=O)c2C(N)=O)cc1
InChIKey: GLADHDYODVPQCQ-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 302.4, ALogP 3.34, HBA 3, HBD 2, PSA 72.19, QED 0.91
Compound (SMILES): CCc1cc(-c2nnc(S)n2CC(C)C)cs1
InChIKey: IASHHGDQUMMMGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 267.42, ALogP 3.51, HBA 5, HBD 1, PSA 30.71, QED 0.86
Compound (SMILES): CC1CCN(C(=O)c2cc(-c3ccco3)on2)CC1
InChIKey: VCAQFWXLGCCEEJ-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 260.29, ALogP 2.81, HBA 4, HBD 0, PSA 59.48, QED 0.83
Compound (SMILES): O=C(CCCc1nc(-c2ccccc2Cl)no1)NC1CCCCC1
InChIKey: RGCSZWHSHQEZPM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 347.85, ALogP 4.16, HBA 4, HBD 1, PSA 68.02, QED 0.85
Compound (SMILES): Cc1cc(NCc2ccc3c(c2)OCO3)n2nc(C)nc2n1
InChIKey: MJQRMDVYWVCFTB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.32, ALogP 2.08, HBA 7, HBD 1, PSA 73.57, QED 0.8
Compound (SMILES): O=C(Nc1noc2ccccc12)c1cccc(F)c1
InChIKey: HKHGEZMYEOCVMW-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 256.24, ALogP 3.22, HBA 3, HBD 1, PSA 55.13, QED 0.77
Compound (SMILES): O=S1(=O)N=C(NCc2ccccc2)c2ccccc21
InChIKey: KOHXVVACOFWROT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 272.33, ALogP 1.93, HBA 3, HBD 1, PSA 58.53, QED 0.91
Compound (SMILES): Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIKey: MMKNBFSDCOALQO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 267.24, ALogP 1.74, HBA 4, HBD 2, PSA 97.46, QED 0.65
Compound (SMILES): Fc1ccc(COc2ccc(C(=S)N3CCCC3)cc2)cc1
InChIKey: IADBWZPPJICSOF-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 315.41, ALogP 4.18, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CC(C)S(=O)(=O)c1cnc(-c2ccccn2)nc1N
InChIKey: LLEOEXZPCYOBOJ-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 278.34, ALogP 1.3, HBA 6, HBD 1, PSA 98.83, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(/N=N\c2ncccc2O)cc1
InChIKey: NXIPTBOTZGWDOZ-PFONDFGASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 278.29, ALogP 1.85, HBA 6, HBD 2, PSA 118, QED 0.83
Compound (SMILES): CCCCc1c(C)nc(N)nc1O
InChIKey: VYCNDBQWMCGZAA-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 = 10 nM (pChEMBL 8)
Descriptors: MW 181.24, ALogP 1.42, HBA 4, HBD 2, PSA 72.03, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(c(=O)n2-c2ccccc2OC)SCC3)cc1
InChIKey: HBPXFVAGBHUKTJ-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 455.56, ALogP 3.63, HBA 8, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): CC(=O)c1cccc(NC(=O)CN2C(=O)c3cccnc3Sc3ccccc32)c1
InChIKey: FRKVJGYYKTXYEB-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 403.46, ALogP 4.03, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/C(C)=C/c3ccccc3)SC2=S)cc1
InChIKey: KNMRFESRXQTVPJ-IDWPBITRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 464.61, ALogP 5.46, HBA 5, HBD 1, PSA 66.48, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCOCC2)c2ccccc21
InChIKey: ZUNGPURSLIJBNJ-QNGOZBTKSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 517.01, ALogP 2.58, HBA 6, HBD 1, PSA 100.95, QED 0.51
Compound (SMILES): Cc1ccc2scc(N3CCc4ccccc4C3)c(=O)c2c1
InChIKey: IWARPMQCUGEJAR-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 307.42, ALogP 4.13, HBA 3, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1
InChIKey: XJNQXTISSHEQKD-UNXUOHHUSA-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 250.34, ALogP 2.76, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CSc1nnnn1C1CCCCC1
InChIKey: VUFMASCGMANIAG-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 389.48, ALogP 3.09, HBA 8, HBD 1, PSA 99, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)CCN2CCC(n3cccc3)CC2)cc1
InChIKey: RGPQMRHAHORREI-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 332.47, ALogP 2.91, HBA 4, HBD 0, PSA 42.31, QED 0.85
Compound (SMILES): COc1ccc(/C=C/c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
InChIKey: LNXWYOVAQQLOIY-CSKARUKUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.42, ALogP 4.11, HBA 6, HBD 0, PSA 71.52, QED 0.81
Compound (SMILES): N#C/C(=C\c1ccc(F)cc1)c1n[nH]c(Cn2cncn2)n1
InChIKey: OYBMJZWODHVKCT-VZUCSPMQSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 295.28, ALogP 1.65, HBA 6, HBD 1, PSA 96.07, QED 0.74
Compound (SMILES): COc1ccccc1CNc1ncnc2ccc(-c3ccoc3)cc12
InChIKey: ADDQUXPFJFWRFB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 4.51, HBA 5, HBD 1, PSA 60.18, QED 0.58
Compound (SMILES): Cc1nn(C(C)C(=O)NCc2ccc(OC(C)C)cc2)c(=O)c2c1sc1ccccc12
InChIKey: JJXYLJDFKWZWGH-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.55, ALogP 4.58, HBA 6, HBD 1, PSA 73.22, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2c(C)noc2C)cc1
InChIKey: QDYVRZXJHHSIDJ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 265.33, ALogP 2.57, HBA 4, HBD 0, PSA 60.17, QED 0.86
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)c3ccccc3[S+]([O-])c3ccc(C(=O)NCc4ccccc4Cl)cc32)c1
InChIKey: BPWPDSSDECAMLS-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 529.06, ALogP 6.21, HBA 3, HBD 1, PSA 72.47, QED 0.31
Compound (SMILES): COc1ccc(N2C(=O)CC(n3cnc4ccccc43)C2=O)cc1
InChIKey: BXOYHSDEKOVJHH-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 321.34, ALogP 2.55, HBA 5, HBD 0, PSA 64.43, QED 0.7
Compound (SMILES): CN1C(=O)c2ccccc2Sc2ccc(NC(=O)COc3ccc(F)cc3)cc21
InChIKey: QQTVIZGOQXPHKA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 408.45, ALogP 4.58, HBA 4, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CCCCCc1ccc(-c2ccc(O)nn2)cc1
InChIKey: PWWVDTDJZFDTAS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.32, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.81
Compound (SMILES): COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CC(C)(C)O)c1
InChIKey: QQJCATCFWVJQKM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 382.48, ALogP 4.72, HBA 5, HBD 1, PSA 47.92, QED 0.66
Compound (SMILES): CCCCCCCC1c2c(c(C)c(C)oc2=O)Oc2c(C)c(C)oc(=O)c21
InChIKey: DIOWEVQNGUPGDU-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 372.46, ALogP 5.42, HBA 5, HBD 0, PSA 69.65, QED 0.63
Compound (SMILES): CC(Sc1nnc(-c2cccnc2)n1N)C(=O)N1CCOCC1
InChIKey: DWQMVIFOTMHHON-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 334.41, ALogP 0.39, HBA 8, HBD 1, PSA 99.16, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)COc2ccccc2N2C(=O)c3ccccc3C2=O)cc1
InChIKey: GIHVXYVKMDXHAP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 371.39, ALogP 4.06, HBA 4, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): Cc1nn(C)cc1CNCc1c(C(=O)N2CCCCC2)nc2c(C)cccn12
InChIKey: FYFBDERHNGTKSD-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 380.5, ALogP 2.6, HBA 6, HBD 1, PSA 67.46, QED 0.74
Compound (SMILES): COc1ccc(Nc2ccc(N)cc2)cc1
InChIKey: RBLUJIWKMSZIMK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 214.27, ALogP 3.02, HBA 3, HBD 2, PSA 47.28, QED 0.77
Compound (SMILES): CCc1ccc(C2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1
InChIKey: HHJLDFVZJDBDPS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.46, ALogP 3.27, HBA 5, HBD 1, PSA 79.19, QED 0.79
Compound (SMILES): CCC(=O)NC(=S)Nc1cccc(NC(=O)CC)c1
InChIKey: ULLJSGODQAPBID-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 279.37, ALogP 2.26, HBA 3, HBD 3, PSA 70.23, QED 0.74
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)c3ccc(Br)o3)ccc21
InChIKey: ZPGZDNVBXMNXJE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 383.25, ALogP 5.42, HBA 3, HBD 1, PSA 47.17, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(NC(=O)c3cccs3)c(OC)c2)cc1Cl
InChIKey: LXMKHIJDIKKNIF-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 416.89, ALogP 4.92, HBA 5, HBD 2, PSA 76.66, QED 0.6
Compound (SMILES): CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)O
InChIKey: QGOLQRHBIUSBRQ-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 283.33, ALogP 2.41, HBA 2, HBD 2, PSA 66.4, QED 0.89
Compound (SMILES): O=C(Nc1nccs1)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: MWSYFTBXCPPZMT-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 353.43, ALogP 1.42, HBA 6, HBD 1, PSA 88.6, QED 0.9
Compound (SMILES): Cl.N=c1ccn(Cc2c(Cl)cccc2Cl)cc1
InChIKey: TXVPASZYWDUNSM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 253.13, ALogP 3.32, HBA 2, HBD 1, PSA 28.78, QED 0.85
Compound (SMILES): O=C1C2C3C=CC(C3)C2C(=O)N1c1n[nH]c(-c2ccccc2)n1
InChIKey: NQUIAPOZNBJGAP-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 7630 nM (pChEMBL 5.119999885559082)
Descriptors: MW 306.32, ALogP 1.78, HBA 4, HBD 1, PSA 78.95, QED 0.68
Compound (SMILES): O=C(NCC1COc2ccccc2O1)c1ccccc1
InChIKey: FLMFZENQMHQMJO-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 269.3, ALogP 2.26, HBA 3, HBD 1, PSA 47.56, QED 0.93