lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(=O)c2c(nc(NN/C=C3/C(=O)NC(=S)N(C4CCCCC4)C3=O)n2C)n(C)c1=O
InChIKey: QZVWJQTXDZCJDN-LUAWRHEFSA-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 460.52, ALogP -0.65, HBA 11, HBD 3, PSA 135.29, QED 0.24
Compound (SMILES): O=C1C2C(C(=O)N1CCc1ccccc1)C1C=CC2C12CC2
InChIKey: BHXAKQSRIFITCW-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 293.37, ALogP 2.43, HBA 2, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(=O)NCCC2=CCCCC2)cc1
InChIKey: SPTHSJFTYXMQQI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 447, ALogP 4.93, HBA 3, HBD 1, PSA 66.48, QED 0.58
Compound (SMILES): O=C(CN1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIKey: IXYJEFWRVRUJAV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 304.39, ALogP 2.89, HBA 4, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CNc1nc(SC)nc(N(C#N)CC(=O)OC)n1
InChIKey: NLLODRWSQHSMCM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.3, ALogP 0.1, HBA 9, HBD 1, PSA 104.03, QED 0.34
Compound (SMILES): CSc1nc(O)cc(-c2ccc(F)cc2)n1
InChIKey: JZUKOJWBPVPCBU-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 236.27, ALogP 2.71, HBA 4, HBD 1, PSA 46.01, QED 0.64
Compound (SMILES): O=C(Nc1nnc(CSCc2ccc(F)cc2)s1)c1cccc([N+](=O)[O-])c1
InChIKey: CKBGKQZCBXMMTH-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 404.45, ALogP 4.27, HBA 7, HBD 1, PSA 98.02, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nnc3ccc(-c4ccncc4)nn23)cc1OC
InChIKey: WYKUEKPHPBCFMW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.47, ALogP 2.93, HBA 9, HBD 1, PSA 103.53, QED 0.45
Compound (SMILES): Cc1cccc(C(=O)OCN2C(=O)c3ccccc3C2=O)c1[N+](=O)[O-]
InChIKey: OTMZEILGJQEXAR-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.29, ALogP 2.31, HBA 6, HBD 0, PSA 106.82, QED 0.37
Compound (SMILES): O=C(CN(CC1CCCO1)C(=O)CCC(=O)Nc1nccs1)NCc1ccccc1
InChIKey: DTFULHZIJPGYDH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.53, ALogP 2.19, HBA 6, HBD 2, PSA 100.63, QED 0.6
Compound (SMILES): Nc1cc(Cl)c([N+](=O)[O-])cc1O
InChIKey: ZARYBZGMUVAJMK-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 188.57, ALogP 1.54, HBA 4, HBD 2, PSA 89.39, QED 0.3
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccccc1Br
InChIKey: GVQKCJDTTVWGOM-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 461.74, ALogP 4.7, HBA 5, HBD 0, PSA 51.66, QED 0.42
Compound (SMILES): Cc1c(C(=O)Nc2ccccn2)sc2nc3n(c(=O)c12)CCC3
InChIKey: YRBAJEQPIKOSDA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 326.38, ALogP 2.36, HBA 6, HBD 1, PSA 76.88, QED 0.78
Compound (SMILES): O=C(CN(Cc1ccc(F)cc1)C(=O)c1csnn1)NCc1ccccc1
InChIKey: WFYAIRRLIZNRQZ-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 = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 384.44, ALogP 2.64, HBA 5, HBD 1, PSA 75.19, QED 0.68
Compound (SMILES): CC(C)c1ccccc1NC(=O)Nc1ccc(F)cc1F
InChIKey: TZCYHXZGXHTOAE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.31, ALogP 4.73, HBA 1, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCC(C)(C)NC(=O)CN(C(=O)CCC(=O)Nc1nccs1)c1ccc(C)cc1
InChIKey: STLPWNHOTVSYON-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.55, ALogP 3.51, HBA 5, HBD 2, PSA 91.4, QED 0.65
Compound (SMILES): Cc1ccc(Cl)cc1N=C(S)N(Cc1ccccc1)Cc1cccnc1
InChIKey: HFEWPOYKRPXSJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.93, ALogP 5.66, HBA 2, HBD 1, PSA 28.49, QED 0.35
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)NC3CCCCCCC3)nc2n1
InChIKey: LZCIOZNVSNGHIN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 315.42, ALogP 2.51, HBA 5, HBD 1, PSA 72.18, QED 0.94
Compound (SMILES): CCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl
InChIKey: SLARELGEGUUVPI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.39, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CN(c1cccc(NC(=O)Cc2ccccc2)c1)S(C)(=O)=O
InChIKey: ZSYHMWLOKBEZIF-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 318.4, ALogP 2.26, HBA 3, HBD 1, PSA 66.48, QED 0.92
Compound (SMILES): CC(=O)OC(C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl
InChIKey: RCUDLXHWLKMSFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.78, ALogP 2.99, HBA 5, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): N#C/C(=C\c1cc(Cl)cc(Cl)c1O)C(=O)NC1CCCCC1
InChIKey: IJSPGEBQYWMFBM-IZZDOVSWSA-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 339.22, ALogP 4.05, HBA 3, HBD 2, PSA 73.12, QED 0.64
Compound (SMILES): CC(C(=O)Nc1ccc(N2CCOCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIKey: UYBLCMZTVVNDJU-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 379.42, ALogP 2.15, HBA 5, HBD 1, PSA 78.95, QED 0.82
Compound (SMILES): COc1ccc(C(=O)Cn2nnc(-c3cccs3)n2)cc1
InChIKey: AAGGUCRASUJPPN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 300.34, ALogP 2.29, HBA 7, HBD 0, PSA 69.9, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc([N+](=O)[O-])c3)sc2c1
InChIKey: HMWOFNPWUZIPIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 377.4, ALogP 2.86, HBA 7, HBD 1, PSA 119.27, QED 0.55
Compound (SMILES): Cc1cccc(NC(S)=NCC(c2ccccc2)N(C)C)c1
InChIKey: RWKUVLRNTJXXHU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 313.47, ALogP 4, HBA 2, HBD 2, PSA 27.63, QED 0.5
Compound (SMILES): COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.O
InChIKey: AGDXZYRSOMXGOQ-OFSCLFDNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.31, ALogP -1.31, HBA 10, HBD 5, PSA 159.05, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1
InChIKey: MXQQGFJGIADEOO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.6, ALogP 5.27, HBA 2, HBD 0, PSA 40.62, QED 0.66
Compound (SMILES): CCOC(=O)CSc1nc2ccsc2c(=O)n1C1CCN(C(=O)OCC)CC1
InChIKey: JPHZZDRNXQZZMP-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 425.53, ALogP 2.91, HBA 9, HBD 0, PSA 90.73, QED 0.4
Compound (SMILES): C=CCO/C(O)=C1\C(C)=NC(SCC)=C(C#N)C1c1ccc(Cl)cc1
InChIKey: IQMVJFVQLOPOGH-KNTRCKAVSA-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 374.89, ALogP 5.36, HBA 5, HBD 1, PSA 65.61, QED 0.54
Compound (SMILES): O=C(NC1=NCCS1)c1ccc(Cl)cc1
InChIKey: BOQSUZFVLCCQFM-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 240.72, ALogP 2.17, HBA 3, HBD 1, PSA 41.46, QED 0.82
Compound (SMILES): O=C(c1ccc(Br)s1)N1CCCC1
InChIKey: DCHDOSYUQGLNNO-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 260.16, ALogP 2.75, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): O=C1c2ccncc2C(=O)N1CO
InChIKey: OJVRSMPJIJWLIO-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 178.15, ALogP -0.37, HBA 4, HBD 1, PSA 70.5, QED 0.6
Compound (SMILES): CC1CN(Cc2cc(O)nc(C(C)C)n2)CC(C)O1
InChIKey: WXXVPPOBKXRDER-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 265.36, ALogP 1.91, HBA 5, HBD 1, PSA 58.48, QED 0.9
Compound (SMILES): O=C(Cn1nnc2ccccc2c1=O)NCCc1ccc(F)cc1
InChIKey: GOKGRSNICFAODU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 326.33, ALogP 1.29, HBA 5, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1
InChIKey: NWSMJVOFXKFVDD-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 330.43, ALogP 2.92, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): O=C(NCSc1ccnc(SCNC(=O)c2ccc(F)cc2)n1)c1ccc(F)cc1
InChIKey: LFBMKXWDSPGPGD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.5, ALogP 3.71, HBA 6, HBD 2, PSA 83.98, QED 0.24
Compound (SMILES): O=C(c1cc(-c2cccnc2)nc2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIKey: NNRCJPRVMNRGPB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 499.02, ALogP 4.16, HBA 6, HBD 0, PSA 83.47, QED 0.42
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)C1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1
InChIKey: FERJFHJFXMAYGP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 541.7, ALogP 3.82, HBA 5, HBD 1, PSA 103.86, QED 0.49
Compound (SMILES): CN(C)CCCN(C(=O)COc1ccc(Cl)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
InChIKey: WEJDEPLANFYGNM-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 447.94, ALogP 4.04, HBA 7, HBD 0, PSA 64.13, QED 0.52
Compound (SMILES): Cc1ccc(C)c(NC(S)=Nc2cccc3cnccc23)c1
InChIKey: AOCKYQLUUHBRBA-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 307.42, ALogP 4.88, HBA 2, HBD 2, PSA 37.28, QED 0.4
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N3CCOCC3)cc2)cc1
InChIKey: GMROQJKWDWLMEC-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.6, ALogP 4.41, HBA 8, HBD 2, PSA 105.68, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc1Cl
InChIKey: CZHVENDPUHCMGJ-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 322.75, ALogP 3.01, HBA 5, HBD 1, PSA 90.06, QED 0.69
Compound (SMILES): CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3=COCCO3)o2)cc1
InChIKey: OWSGTVKGWKCPBB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.46, ALogP 2.09, HBA 8, HBD 1, PSA 123.86, QED 0.69
Compound (SMILES): O=C1COc2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc2N1
InChIKey: FQEOLOAHUCTKHC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.34, ALogP 1.55, HBA 6, HBD 2, PSA 102.96, QED 0.87
Compound (SMILES): O=C(CC(c1ccccc1)c1ccccc1)NCCO
InChIKey: FIAQBVMCGQGXNN-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 269.34, ALogP 2.32, HBA 2, HBD 2, PSA 49.33, QED 0.85
Compound (SMILES): Cc1ccc(SCCNC(=O)C(CO)(CO)CO)cc1
InChIKey: NBDWYECMXBODQO-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 299.39, ALogP 0.17, HBA 5, HBD 4, PSA 89.79, QED 0.41
Compound (SMILES): CSC1=NP(=S)(SC)N(C)c2nc3n(c21)CCC3
InChIKey: QKLTUTBVIMCXOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 318.43, ALogP 2.98, HBA 5, HBD 0, PSA 33.42, QED 0.74
Compound (SMILES): Fc1cccc2sc(Nc3nc4ccccc4s3)nc12
InChIKey: WFEVVKXCTRWNAZ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 301.37, ALogP 4.79, HBA 5, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): CC1CCCC(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1.O=C(O)C(=O)O
InChIKey: XGTJXHNLTPBEMO-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 2.93, HBA 4, HBD 0, PSA 66.69, QED 0.63
Compound (SMILES): COc1ccc(CN(C(=O)c2ccco2)c2ccc(C)c(C)c2)cc1
InChIKey: WMKNIQZBFLACNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.4, ALogP 4.75, HBA 3, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)C(C)N2CCCC2)cc1Cl.Cl
InChIKey: XDZNCPRXZGTQMP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.77, ALogP 3.07, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): COCCN(CCOC)C(=O)C12CCC(C)(C(=O)C1)C2(C)C
InChIKey: JVOOYPUZPHNMON-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 311.42, ALogP 1.89, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CC(C)COc1nc2ccccc2c(=O)n1OCC(=O)O
InChIKey: DGOLZBXWGAOCLW-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 292.29, ALogP 0.94, HBA 6, HBD 1, PSA 90.65, QED 0.85
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1C
InChIKey: QBXFDEGWOVDLFY-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.46, ALogP 3.33, HBA 5, HBD 2, PSA 97.64, QED 0.63
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2C(=O)C(CC)Oc3ccccc32)CC1
InChIKey: YRWSCBJXPYEBGZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 374.44, ALogP 1.99, HBA 5, HBD 0, PSA 76.15, QED 0.74
Compound (SMILES): Cl.N=C(N)Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIKey: HBKZBRMOTWAFMG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 297.75, ALogP 3.26, HBA 3, HBD 3, PSA 87.68, QED 0.5
Compound (SMILES): CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC
InChIKey: XCUPLAWCNOBCRC-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 338.43, ALogP 2.72, HBA 6, HBD 1, PSA 69.15, QED 0.83
Compound (SMILES): c1cncc(-c2nnc3sc(-c4ccco4)nn23)c1
InChIKey: AYRYNPXUSBHPEP-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 269.29, ALogP 2.51, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): N#Cc1nc(COc2cccc(Cl)c2)oc1NCc1ccco1
InChIKey: MXRFCLXXSSKTAY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.74, ALogP 3.98, HBA 6, HBD 1, PSA 84.22, QED 0.74
Compound (SMILES): CS(=O)(=O)N(CC(=O)NCc1ccco1)c1ccc(Cl)cc1Cl
InChIKey: ASNKPOSEADVAHM-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 377.25, ALogP 2.67, HBA 4, HBD 1, PSA 79.62, QED 0.84
Compound (SMILES): CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1
InChIKey: VEYNISLTHXQSGU-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 282.29, ALogP 1.85, HBA 6, HBD 0, PSA 71.06, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1
InChIKey: RKLJOWZFIWOFMA-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 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.46, ALogP 3.46, HBA 3, HBD 1, PSA 48.57, QED 0.76
Compound (SMILES): O=C(O)C(=O)O.c1ccc(Cc2ccc(OCCCNC3CCCC3)cc2)cc1
InChIKey: UYHIMYRXZGRJHN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 309.45, ALogP 4.58, HBA 2, HBD 1, PSA 21.26, QED 0.72
Compound (SMILES): Cc1c(CNCCC2=CCCCC2)c(C(=O)O)c(C)n1Cc1ccccc1
InChIKey: NEXVWEFQLRSZFW-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 366.51, ALogP 4.83, HBA 3, HBD 2, PSA 54.26, QED 0.52
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3sccc3C)ccc2N2CCOCC2)cc1
InChIKey: WGZZCOFPINTINO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 487.6, ALogP 3.95, HBA 7, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): Cc1cc(C)nc(N=C(N)N(Cc2ccccc2)Cc2ccccc2)n1
InChIKey: JGLRDJZXKZGKNC-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 345.45, ALogP 3.74, HBA 3, HBD 1, PSA 67.4, QED 0.56
Compound (SMILES): Nc1c2c(nn1-c1ccc(F)cc1)CSC2
InChIKey: UBUYYBPAEDQPJJ-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 235.29, ALogP 2.34, HBA 4, HBD 1, PSA 43.84, QED 0.82
Compound (SMILES): S=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1cccnc1
InChIKey: XUNZODFMYXTQLA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.43, ALogP 4.43, HBA 3, HBD 3, PSA 65.63, QED 0.48
Compound (SMILES): CN(C)c1ccnc(Nc2ccc(F)cc2)c1C#N
InChIKey: FYHVDMACOFGDHG-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 256.28, ALogP 2.9, HBA 4, HBD 1, PSA 51.95, QED 0.92
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIKey: DKEGVEPILINOFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.46, ALogP 2.16, HBA 6, HBD 0, PSA 83.3, QED 0.68
Compound (SMILES): CCOc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
InChIKey: ZHSZOEHHWNDJAR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.42, ALogP 2.59, HBA 4, HBD 1, PSA 75.71, QED 0.87
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: CTKGVJQTGJYRAF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 306.71, ALogP 4, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2cccc(C(=O)NC3CCCC(C)C3C)c2)SCCO1
InChIKey: MCYZFHKBOIVVFE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.53, ALogP 4.17, HBA 4, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1ccc(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)cc1OC
InChIKey: HZDJIAYVYZUQCM-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.89, ALogP 5.12, HBA 4, HBD 1, PSA 50.8, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)O)c2ccc(Cl)cc2)cc1
InChIKey: ZUQWCEQJLWAGSK-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 458.92, ALogP 4.18, HBA 4, HBD 2, PSA 103.78, QED 0.55
Compound (SMILES): COc1ccc(N2C(=O)CC(N(Cc3ccc(S(N)(=O)=O)cc3)C(C)=O)C2=O)cc1
InChIKey: YZZKBJDURTVRAV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 431.47, ALogP 1.02, HBA 6, HBD 1, PSA 127.08, QED 0.68
Compound (SMILES): Oc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: FHUBTSLLILWICW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): O=C(COc1ncnc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: GPFSFDNTVXUNFH-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 348.41, ALogP 2.36, HBA 5, HBD 0, PSA 58.56, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CSC1=NN2CCCC(=O)N=C2S1
InChIKey: FBJYXMQJIKNTJV-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.9, ALogP 3.02, HBA 7, HBD 1, PSA 83.36, QED 0.84
Compound (SMILES): COc1cccc(NC(=O)Nc2ccc(Br)cn2)c1
InChIKey: UEBHNNLVHMJTFJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 322.16, ALogP 3.5, HBA 3, HBD 2, PSA 63.25, QED 0.91
Compound (SMILES): C=CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)C=Cc2ccccc21.[Br-]
InChIKey: GVPOWQDRCQZSJI-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.49, ALogP 5.52, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): COCCCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccco1
InChIKey: AXDCQCOETBVCOX-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 398.49, ALogP 3.26, HBA 7, HBD 0, PSA 73.39, QED 0.43
Compound (SMILES): OC(CNc1nc2ccccc2s1)c1ccccc1
InChIKey: GVRJYRFADFVIIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.36, ALogP 3.44, HBA 4, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): Nc1nc2nc(-c3ccc(OCc4ccccc4)cc3)cc(C(F)(F)F)n2n1
InChIKey: AQKZZMOTYGQRRT-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 385.35, ALogP 3.97, HBA 6, HBD 1, PSA 78.33, QED 0.58
Compound (SMILES): c1ccc(-c2noc(CSc3nc4ccccc4o3)n2)cc1
InChIKey: VZXANSUMSNOENL-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 309.35, ALogP 4.17, HBA 6, HBD 0, PSA 64.95, QED 0.53
Compound (SMILES): CCOC(=O)C1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)OC1C(=O)OCC
InChIKey: WMTMXUWRLUWLAX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.42, ALogP 1.72, HBA 9, HBD 1, PSA 124.37, QED 0.63
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2n1CCOC
InChIKey: LDBFDCQMIDRGJY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 415.52, ALogP 3.78, HBA 7, HBD 1, PSA 86.21, QED 0.33
Compound (SMILES): CC(C)(C)C(=O)NC(=S)Nc1cccc(C(=O)O)c1
InChIKey: AMCJLZIJFLLSOW-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 280.35, ALogP 2.24, HBA 3, HBD 3, PSA 78.43, QED 0.72