lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(N(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)S(=O)(=O)c2ccccc2)cc1
InChIKey: XSMJZROHHUHUNA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 520.61, ALogP 3.72, HBA 7, HBD 1, PSA 102.64, QED 0.36
Compound (SMILES): C#CCCCO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(CCC(=O)OCC)C(=O)[C@H]3CC[C@H]12
InChIKey: MRWOZXSPTLWVMH-KLXXKMQASA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 434.49, ALogP 0.48, HBA 8, HBD 2, PSA 125.73, QED 0.19
Compound (SMILES): Nc1nc(SCC(=O)NC2CCCCC2)nc(O)c1-c1ccccc1
InChIKey: MZKFIIQHKRRXIB-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 358.47, ALogP 2.97, HBA 6, HBD 3, PSA 101.13, QED 0.56
Compound (SMILES): COc1cc(NC(=O)c2nccnc2C(=O)O)cc(OC)c1
InChIKey: OQYXJAFJAIXRKH-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 303.27, ALogP 1.44, HBA 6, HBD 2, PSA 110.64, QED 0.86
Compound (SMILES): C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(OC)cc1
InChIKey: AQWBPGOGCRRTSW-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 435.86, ALogP 3.99, HBA 5, HBD 0, PSA 62.74, QED 0.49
Compound (SMILES): CC(C)COC(=O)n1c(SCC(=O)N(C)C)nc2ccccc21
InChIKey: LJBSTVLTPUILCP-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.43, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.79
Compound (SMILES): O=C(Nc1cc2c(cc1C(=O)c1ccccc1Br)OCCO2)c1ccccc1
InChIKey: UQSDLPHLFWUCRT-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 438.28, ALogP 4.7, HBA 4, HBD 1, PSA 64.63, QED 0.6
Compound (SMILES): O=C(Nc1ccc(SC(F)F)cc1)c1ccc(F)cc1
InChIKey: ZWMGFYJOQWRFLA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 297.3, ALogP 4.39, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(Oc2nc3ccccn3c(=O)c2/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
InChIKey: UQUGFARTVWSTCN-FBMGVBCBSA-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 461.53, ALogP 5.72, HBA 6, HBD 1, PSA 96.07, QED 0.35
Compound (SMILES): Nc1nc(N)nc(-c2ccc(Cl)c(Cl)c2)n1
InChIKey: DPLWHHAFNKDYDU-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.1, ALogP 2.01, HBA 5, HBD 2, PSA 90.71, QED 0.81
Compound (SMILES): O=CN1CCN(C(=O)c2cccc3c2-c2ccccc2C3=O)CC1
InChIKey: QULOBZQMMRBRRB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 320.35, ALogP 1.81, HBA 3, HBD 0, PSA 57.69, QED 0.68
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIKey: VWPWCESJRUJXKM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 413.46, ALogP 1.23, HBA 6, HBD 0, PSA 99.94, QED 0.75
Compound (SMILES): COCCN1CN(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc21
InChIKey: OQGMZUSHCWNRKW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 404.88, ALogP 2.9, HBA 6, HBD 0, PSA 75.63, QED 0.65
Compound (SMILES): c1ccc2cc(NCNc3ccc4ccccc4c3)ccc2c1
InChIKey: WVCPMBHZPSBORV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 298.39, ALogP 5.47, HBA 2, HBD 2, PSA 24.06, QED 0.49
Compound (SMILES): CC1(C)C(c2cccs2)=NC(c2ccccc2)N1O
InChIKey: BYBIZRSWXIIGTB-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 272.37, ALogP 3.72, HBA 4, HBD 1, PSA 35.83, QED 0.9
Compound (SMILES): O=C(Nc1ccc(F)cc1)C1CCCN(S(=O)(=O)c2cccc3nonc23)C1
InChIKey: AXDJPRPQTPFVOJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 404.42, ALogP 2.4, HBA 6, HBD 1, PSA 105.4, QED 0.72
Compound (SMILES): Cc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: HZAWSECNAURSLI-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.34, ALogP 4.68, HBA 2, HBD 2, PSA 24.06, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1OC
InChIKey: JTYOEUTVLKRRHX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.49, ALogP 2.28, HBA 8, HBD 1, PSA 123.86, QED 0.61
Compound (SMILES): O=C(O)CC(CC(=O)Nc1nncs1)c1ccccc1
InChIKey: YGDQIDGTLSPHRA-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 291.33, ALogP 2.13, HBA 5, HBD 2, PSA 92.18, QED 0.85
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(O)nc3ccc(Br)cc23)cc1OC
InChIKey: PFGQZGVOOWJRCR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 431.29, ALogP 3.69, HBA 5, HBD 2, PSA 80.68, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1
InChIKey: JWJXIHMHNDIHJP-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.6, ALogP 3.16, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): COc1ccc(-n2nnc3c(SCc4ccccc4)ncnc32)cc1
InChIKey: VHWMXGYUQHKOMP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.42, ALogP 3.51, HBA 7, HBD 0, PSA 65.72, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)cc1
InChIKey: QKSBWLUGUQMYNZ-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.55, ALogP 4.49, HBA 6, HBD 2, PSA 80.95, QED 0.42
Compound (SMILES): COc1ccc(N(C)C(=O)c2cc3c(s2)-c2ccccc2OC3)cc1
InChIKey: BOIKHSCACXYBGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.43, ALogP 4.59, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CC(C)CN1C(=O)NC(NC(=O)c2cccnc2)(C(F)(F)F)C1=O
InChIKey: FPBUFJDTLOMGGN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.29, ALogP 1.28, HBA 4, HBD 2, PSA 91.4, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(N1CCOCC1)/C(=C/COc1ccc(Cl)cc1Cl)O2
InChIKey: WFVWTRNJTXQDJW-IPKBDRFQSA-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 437.28, ALogP 4.63, HBA 6, HBD 0, PSA 74.07, QED 0.5
Compound (SMILES): CCN1c2ccccc2-c2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)ncc2S1(=O)=O
InChIKey: YBIPPWNHSNIOFV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 475, ALogP 4.36, HBA 6, HBD 1, PSA 92.26, QED 0.44
Compound (SMILES): CNCC(N)C(=O)O
InChIKey: UJVHVMNGOZXSOZ-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 118.14, ALogP -1.38, HBA 3, HBD 3, PSA 75.35, QED 0.43
Compound (SMILES): CC(=O)NC(=S)Nc1ccccc1N1CCCCC1
InChIKey: DALYBRNSQPNGKD-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 277.39, ALogP 2.51, HBA 3, HBD 2, PSA 44.37, QED 0.82
Compound (SMILES): CCN1CCCc2cc(CN(CCN3CCOCC3)C(S)=Nc3ccc(C)cc3)ccc21
InChIKey: FOJJXKWZYROMHF-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 = 10 nM (pChEMBL 8)
Descriptors: MW 452.67, ALogP 4.52, HBA 4, HBD 1, PSA 31.31, QED 0.38
Compound (SMILES): O=C(Cn1cnc2ccccc21)Nc1ccc(SC(F)F)cc1
InChIKey: KZGXWRKDJOIMFN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.36, ALogP 3.99, HBA 4, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): O=C(NCCN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)C(=O)Nc1ccccc1
InChIKey: MLSBBHDYKONDJD-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 461.5, ALogP 0.66, HBA 7, HBD 2, PSA 141.96, QED 0.35
Compound (SMILES): CCCNC(=O)CS(=O)(=O)c1ccccc1
InChIKey: BOKBYGWFGVUJCP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 241.31, ALogP 0.99, HBA 3, HBD 1, PSA 63.24, QED 0.84
Compound (SMILES): Cc1nc2nncn2c(N2CCN(c3ccccc3)CC2)c1C
InChIKey: XUSFUKFQOFOUQP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.39, ALogP 2.07, HBA 6, HBD 0, PSA 49.56, QED 0.73
Compound (SMILES): COc1ccc(-c2csc3ncnc(Sc4nnnn4C)c23)cc1
InChIKey: JNESTBBQPGLCPJ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.44, ALogP 3.04, HBA 9, HBD 0, PSA 78.61, QED 0.52
Compound (SMILES): O=C(COc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: NFIUIGDECDWUBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 503.58, ALogP 1.16, HBA 8, HBD 0, PSA 97.85, QED 0.56
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NCC3CCCO3)c3ccccc3n2)cc1C
InChIKey: GKLXBPHCJLKZRL-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 4.43, HBA 3, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): O=C(NC1CCCCC1)C(c1cccnc1)N(C(=O)CCl)c1ccc(F)cc1
InChIKey: IGCXFVOTAXQEEE-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 403.89, ALogP 3.98, HBA 3, HBD 1, PSA 62.3, QED 0.74
Compound (SMILES): Cn1c(Cn2c(=O)sc3ccccc32)nnc1SCC(=O)Nc1cccc(Cl)c1
InChIKey: RQMTZHAJGAHNSV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.96, ALogP 3.62, HBA 8, HBD 1, PSA 81.81, QED 0.46
Compound (SMILES): CN(C(=O)Cn1c(=O)n(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21)c1ccccc1
InChIKey: YERZLKHVCRNNTQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 520.57, ALogP 2.32, HBA 9, HBD 1, PSA 111.87, QED 0.38
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(SCc2ccco2)c2nonc12
InChIKey: HLYQFJBEFRRTJU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.36, ALogP 2.81, HBA 9, HBD 2, PSA 127.46, QED 0.27
Compound (SMILES): CCOCCCNC(=O)C1CCCN(c2ncnc3onc(C)c23)C1
InChIKey: GIHCABWPODZELQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 347.42, ALogP 1.69, HBA 7, HBD 1, PSA 93.38, QED 0.76
Compound (SMILES): Cc1ccnc(NC(c2ccncc2)c2c(C)[nH]c3ccccc23)c1
InChIKey: LSUCIMJIEGWCQS-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 328.42, ALogP 4.78, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)NCc2ccc3c(c2)OCO3)c(C)cc1Br
InChIKey: SDWJLYSGQVFBFM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 466.35, ALogP 3.75, HBA 6, HBD 1, PSA 73.86, QED 0.5
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)c1ccc(Br)o1
InChIKey: MGQGRQHKERHKPL-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 413.23, ALogP 5.11, HBA 5, HBD 1, PSA 77.5, QED 0.5
Compound (SMILES): Nc1nnc(SCc2ccccc2Cl)s1
InChIKey: YUZFGWJPVMGTOQ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 257.77, ALogP 3.07, HBA 5, HBD 1, PSA 51.8, QED 0.86
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1
InChIKey: WNVUAYHCRBSSSL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 374.4, ALogP 4.24, HBA 7, HBD 1, PSA 82.3, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(C(=O)c2ccccc2)ccc1N1CCOCC1
InChIKey: NXOFGVAYRFWCIB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.38, ALogP 2.71, HBA 4, HBD 1, PSA 58.64, QED 0.88
Compound (SMILES): Cc1ccc(-c2nnn(CC(=O)NCc3ccccc3)n2)c(-n2cnnn2)c1
InChIKey: CACZXPFHTJWTPG-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.4, ALogP 0.94, HBA 9, HBD 1, PSA 116.3, QED 0.53
Compound (SMILES): CC1CC(C)CN(C(=O)c2cccc(S(=O)(=O)N3c4ccccc4CC3C)c2)C1
InChIKey: KVWDGHBBXQKJCT-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human recombinant Cav3.2 channel
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.56, ALogP 3.94, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COc1ccc2c(c1)c(=O)c(C(=O)c1ccc(Cl)cc1)cn2CC(=O)Nc1ccc2c(c1)OCCO2
InChIKey: CKXJKRLUAMPOHR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 504.93, ALogP 4.3, HBA 7, HBD 1, PSA 95.86, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: SFZOLJMMKXLBIZ-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 429.54, ALogP 3.53, HBA 5, HBD 0, PSA 80.75, QED 0.47
Compound (SMILES): CC(=O)c1sc(NC(=O)COc2ccc(C(C)C)c(C)c2)nc1C
InChIKey: UYFQWFGNPZIZOI-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 9947.96 nM (pChEMBL 5)
Descriptors: MW 346.45, ALogP 4.1, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): O=C(CC(Nc1ccc(Cl)cc1)C(=O)O)c1ccccc1
InChIKey: MFRRYUANCCWHLC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.75, ALogP 3.48, HBA 3, HBD 2, PSA 66.4, QED 0.8
Compound (SMILES): O=C1OCCC1Sc1nnc(-c2ccco2)o1
InChIKey: WSOAEUJWANDBGV-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 252.25, ALogP 1.74, HBA 7, HBD 0, PSA 78.36, QED 0.77
Compound (SMILES): C=CCNC(S)=Nc1sc2c(c1C(=O)OCC)CC(C(C)C)OC2
InChIKey: NMEBEDOEVDFWOZ-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 368.52, ALogP 3.72, HBA 5, HBD 2, PSA 59.92, QED 0.26
Compound (SMILES): CCC(=O)/N=C(\N)Nc1nc(C)c2cc(C)c(C)cc2n1
InChIKey: YDKSHHRXNDNKDE-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 285.35, ALogP 2.22, HBA 3, HBD 2, PSA 93.26, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)no1
InChIKey: OLBNHGPJYBDLCQ-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 427.46, ALogP 3.54, HBA 6, HBD 1, PSA 94.2, QED 0.51
Compound (SMILES): COC1=C(c2ccccc2)C(=O)c2ccccc2C1=O
InChIKey: IUVQZJLHOTZWBW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 264.28, ALogP 3.12, HBA 3, HBD 0, PSA 43.37, QED 0.84
Compound (SMILES): CCCC[C@@H]1CCCO[C@@](C(=O)NCc2ccc(C)o2)(C(F)(F)F)C1
InChIKey: CEAQBPUGPJBYKN-PBHICJAKSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 4.51, HBA 3, HBD 1, PSA 51.47, QED 0.81
Compound (SMILES): O=C1C/C(=C/NCc2ccccc2)C(=O)N1
InChIKey: SEFNREINSJIMPW-NTMALXAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 216.24, ALogP 0.71, HBA 3, HBD 2, PSA 58.2, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1
InChIKey: HYZNPJPJBGTYEY-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 320.4, ALogP 3.11, HBA 5, HBD 1, PSA 68.29, QED 0.8
Compound (SMILES): CCOc1ccccc1CNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccccc4)nc23)C1
InChIKey: UQHLILPTUIZSIU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.6, ALogP 4.36, HBA 7, HBD 1, PSA 85.17, QED 0.42
Compound (SMILES): CC(=O)N(C)N1c2ccccc2CCc2ccccc21
InChIKey: CUOFQDKBXWQUKA-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 266.34, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): Oc1ccc(CNc2ccccc2F)c2cccnc12
InChIKey: IBWIAHQQJVGIDZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.29, ALogP 3.69, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): COC(=O)c1ccccc1NC(=O)N1c2ccccc2CC1C
InChIKey: TWXZLYPACKUXHY-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 310.35, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1
InChIKey: MCSWAMRQUGVYPC-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 444.58, ALogP 3.23, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): CCCCOc1ccc(C2(C(=O)O)CCCC2)cc1
InChIKey: XFGNHYKCXUMMHD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 262.35, ALogP 3.76, HBA 2, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): COc1ccc(CCN(C)C(=O)Cc2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: WQDCHJQTDZAOTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.5, ALogP 4.61, HBA 3, HBD 0, PSA 38.77, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C=C(NNC(=O)c2ccccc2O)C1
InChIKey: KFDZBIOHUZHVNU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 274.32, ALogP 1.9, HBA 4, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): CC(C)COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: IQBNMGPEEZVCGU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 314.34, ALogP 3.88, HBA 4, HBD 1, PSA 81.47, QED 0.65
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc2c(c1)CC(=O)N2C
InChIKey: SNNTZTIOPLFDDG-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 346.41, ALogP 1.69, HBA 4, HBD 1, PSA 75.71, QED 0.89
Compound (SMILES): Cc1ccc(NC(=O)C2CCCN(c3ncccn3)C2)c(C)c1
InChIKey: BLXYIRHVGASDKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 310.4, ALogP 2.95, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1cccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)cc2)c1
InChIKey: LFONODQAXAONKC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 350.37, ALogP 3.86, HBA 4, HBD 2, PSA 80.57, QED 0.71
Compound (SMILES): CCOc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1OCC
InChIKey: SYRZQVGSRJBBIW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 425.45, ALogP 4.59, HBA 6, HBD 1, PSA 73.86, QED 0.44
Compound (SMILES): Cc1cc2cc(C)c3nnc(SCC(=O)NCc4ccc5c(c4)OCO5)n3c2cc1C
InChIKey: MGYHHSGUMVAAGW-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 434.52, ALogP 3.94, HBA 7, HBD 1, PSA 77.75, QED 0.48
Compound (SMILES): CC(C)OC(=O)c1cccc(C(=O)Oc2ccc(Br)cc2)n1
InChIKey: YULYSHJVPWIHDO-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 364.2, ALogP 3.63, HBA 5, HBD 0, PSA 65.49, QED 0.61
Compound (SMILES): CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1
InChIKey: LJWWNCNYVAALCQ-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 335.41, ALogP 3.88, HBA 6, HBD 0, PSA 73.31, QED 0.66
Compound (SMILES): NC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](N)[C@@H]3O)[C@H](N)C[C@@H]2N)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: SBUJHOSQTJFQJX-HZKXJDKASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): Cc1cc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c2ccccc2n1
InChIKey: ZIDKRWKFBRQTNP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.4, ALogP 2.34, HBA 5, HBD 0, PSA 68.73, QED 0.8
Compound (SMILES): c1ccc(Nc2nn[nH]n2)cc1
InChIKey: JJGVUQXLNNGWPZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 161.17, ALogP 0.94, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc(NC(=O)c2ccccc2F)cc1
InChIKey: XLPILTJEDAWGFX-BJMVGYQFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.36, ALogP 4.37, HBA 3, HBD 1, PSA 59.06, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(N3CCOCC3)sc2C(=O)N2CCCCC2)cc1
InChIKey: DOAZYKGNTCZIJF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.51, ALogP 3.58, HBA 5, HBD 0, PSA 45.67, QED 0.83
Compound (SMILES): CC(C)N(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: YLSRYCBZPLBHNG-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 413.95, ALogP 5.34, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): COc1ccc2nc(NC(=O)c3ccc4ncsc4c3)sc2c1
InChIKey: GGVDTRVHUCSLJS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.42, ALogP 4.17, HBA 6, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(-c3ccccc3)s2)n1
InChIKey: XHTXBXBMAWPDNT-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.49, ALogP 3.82, HBA 7, HBD 1, PSA 91.56, QED 0.68
Compound (SMILES): O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccccc1
InChIKey: CVTZIVQXISGDBW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Cruzain. (Class of assay: confirmatory) [Related pubchem assays: 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (cruzain qHTS without detergent), 1478 (cruzain qHTS with detergent)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 297.31, ALogP 1.84, HBA 4, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): COC(=O)c1cc(S(=O)(=O)NCC2CCN(Cc3ccc(C)cc3)CC2)cn1C
InChIKey: URHOGUJMCLREHL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 419.55, ALogP 2.31, HBA 6, HBD 1, PSA 80.64, QED 0.7