lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)C2COc3ccccc3O2)cc1
InChIKey: SNSQQNXLNHBDEC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 2.5, HBA 5, HBD 1, PSA 84.94, QED 0.82
Compound (SMILES): Oc1ccccc1-c1cc(-c2ccc(F)cc2)[nH]n1
InChIKey: PCCNBBWUCGTENW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.26, ALogP 3.59, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): CC(=O)c1ccc(OCc2cc(C(=O)N3CCN4CCCC4C3)no2)cc1
InChIKey: HTAISWMPYSXUFW-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 369.42, ALogP 2.38, HBA 6, HBD 0, PSA 75.88, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)c1cc2c(O)nc3ccc(C)cc3c2s1
InChIKey: HVSNEZWKIIQDAE-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 344.39, ALogP 2.76, HBA 6, HBD 2, PSA 88.52, QED 0.71
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(C3CCS(=O)(=O)C3)C2=O)o1
InChIKey: FXBANHZGPICQGQ-WDZFZDKYSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.45, ALogP 1.98, HBA 6, HBD 0, PSA 67.59, QED 0.6
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccc(Cl)cc2)cc1
InChIKey: LUOZSEVRQFGYML-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.99, ALogP 2.26, HBA 5, HBD 2, PSA 104.81, QED 0.57
Compound (SMILES): COC(=O)c1c(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)sc2c1CCC2
InChIKey: FAZKZBYJDUXUCA-IBGZPJMESA-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 494.59, ALogP 2.51, HBA 8, HBD 2, PSA 127.87, QED 0.51
Compound (SMILES): Cc1ccc(NC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)cc1
InChIKey: OBTZDIRUQWFRFZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): Oc1c(C(c2ccccn2)N2CCCCC2)cc(Cl)c2cccnc12
InChIKey: UUKXQRCKOJRJOL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.85, ALogP 4.56, HBA 4, HBD 1, PSA 49.25, QED 0.75
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)NCc1ccc(F)cc1)C(=O)c1csnn1
InChIKey: WIBFHJQKEAFJIB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 398.46, ALogP 3.26, HBA 5, HBD 1, PSA 75.19, QED 0.69
Compound (SMILES): Nn1cc(-c2ccccc2)nc1SCC(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIKey: MCKJAIWOTXICGW-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 507.64, ALogP 3.04, HBA 7, HBD 1, PSA 101.53, QED 0.32
Compound (SMILES): CSc1nnc(-c2sccc2OCc2ccc(C)cc2)n1C
InChIKey: HVACUGYQMUTBDJ-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 331.47, ALogP 4.15, HBA 6, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): COc1ccc(OCCCON2C(=O)c3ccccc3C2=O)cc1
InChIKey: DPYVYPWUMRUKLP-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.34, ALogP 2.69, HBA 5, HBD 0, PSA 65.07, QED 0.58
Compound (SMILES): Cl.Nc1cc(F)ccc1N1CCCCCC1
InChIKey: HVCAAXZKTZBFMN-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 208.28, ALogP 2.79, HBA 2, HBD 1, PSA 29.26, QED 0.72
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCc4ccccc4C3)cc2)cc1
InChIKey: FXBRMSSTUGAFNH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 420.53, ALogP 3.67, HBA 3, HBD 1, PSA 66.48, QED 0.68
Compound (SMILES): CC(C)c1ccccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1
InChIKey: DQIDKPNVGOPPNQ-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 379.38, ALogP 4.55, HBA 3, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): NC(=O)Cc1nnc(N)s1
InChIKey: DLZCDBDZJMIAEQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 8827.07 nM (pChEMBL 5.050000190734863)
Descriptors: MW 158.19, ALogP -0.85, HBA 5, HBD 2, PSA 94.89, QED 0.59
Compound (SMILES): O=C(NCC1CCCO1)c1cc2c(O)nc3ccccc3c2s1
InChIKey: KDGXZYVPBSWECT-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 328.39, ALogP 3.06, HBA 5, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): Cc1ccc(/C=C/C(=O)N2CCCC(C)C2)cc1
InChIKey: DKXGKVSEVIIYQL-MDZDMXLPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 243.35, ALogP 3.27, HBA 1, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=S)NC(=O)CCCOc1ccc(Cl)cc1Cl
InChIKey: XMIZVTAXLCSDOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.35, ALogP 5.06, HBA 4, HBD 2, PSA 59.59, QED 0.46
Compound (SMILES): Cc1cc(C)nc(N2C(=O)CC(Cc3ccccc3)C2=O)n1
InChIKey: IDMOFQZIRPRNBQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.34, ALogP 2.22, HBA 4, HBD 0, PSA 63.16, QED 0.81
Compound (SMILES): Nc1nc(-c2ccc(Cl)cc2)c(S(=O)(=O)c2ccccc2)s1
InChIKey: RXKRSRHOCYGRBY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 350.85, ALogP 3.88, HBA 5, HBD 1, PSA 73.05, QED 0.78
Compound (SMILES): Cn1cc(CNCc2cn(C)nc2-c2ccc(C3CCCCC3)cc2)cn1
InChIKey: WCJPLNHOHLMXLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.51, ALogP 4.16, HBA 5, HBD 1, PSA 47.67, QED 0.72
Compound (SMILES): CCOC(=O)/C(C#N)=C\C1=C(N2CCCC2)CC(C)(CC)OC1
InChIKey: NUTVEPLVICAVFD-UVTDQMKNSA-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 318.42, ALogP 2.94, HBA 5, HBD 0, PSA 62.56, QED 0.44
Compound (SMILES): C=CCn1c(NCc2cc(Cl)ccc2O)nc2ccccc21
InChIKey: KUXSWSATKWQRNU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.79, ALogP 4.19, HBA 4, HBD 2, PSA 50.08, QED 0.69
Compound (SMILES): CCN1CCN(c2cc3c(cc2F)c(=O)c(S(=O)(=O)c2ccccc2)cn3C)CC1
InChIKey: UJSMVXXKQCXUMP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 429.52, ALogP 2.65, HBA 6, HBD 0, PSA 62.62, QED 0.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2ccccc2)=NO1
InChIKey: QLLBBQCCNWNGTJ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 342.38, ALogP 2.02, HBA 5, HBD 0, PSA 76.04, QED 0.86
Compound (SMILES): CN(C)N=Nc1ccc(S(=O)(=O)NC(=O)Cc2ccccc2)cc1
InChIKey: LMLZGNQHARVGDI-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.41, ALogP 2.29, HBA 5, HBD 1, PSA 91.2, QED 0.64
Compound (SMILES): CN(C(=O)c1ccc2c(c1)OCO2)C1CCCCC1
InChIKey: GHHFVVKDPFUJGT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 261.32, ALogP 2.82, HBA 3, HBD 0, PSA 38.77, QED 0.82
Compound (SMILES): CCCCNC(=O)N1c2ccccc2CC1C
InChIKey: DSTZGTMWHFCETE-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.33, ALogP 2.95, HBA 1, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): Cc1ccc(NCc2nnc(SCc3ccc(C#N)cc3)n2Cc2ccco2)c(C)c1
InChIKey: YFAQVEFPABQTOQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.55, ALogP 5.31, HBA 7, HBD 1, PSA 79.67, QED 0.38
Compound (SMILES): S=C(NCc1ccco1)Nc1cccc(Cl)c1
InChIKey: XZASDBXSWFBNQH-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.75, ALogP 3.42, HBA 2, HBD 2, PSA 37.2, QED 0.84
Compound (SMILES): O=C(CSc1nc2ccccc2c(=O)n1-c1ccccc1)N1CCCC1
InChIKey: XIFXGSOMURVOAG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 365.46, ALogP 3.1, HBA 5, HBD 0, PSA 55.2, QED 0.53
Compound (SMILES): CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12
InChIKey: RSDOFOHFAPDPOI-IBGZPJMESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 492.05, ALogP 2.34, HBA 6, HBD 3, PSA 99.35, QED 0.52
Compound (SMILES): O=C1C2C3CCC(C3NCc3ccccc3)C2C(=O)N1Cc1ccccc1
InChIKey: RAKHRCAHNDHPHV-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 360.46, ALogP 2.99, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CCOCC(O)CNC(=O)c1ccc(OC2CCN(C(=O)c3cccnc3)CC2)cc1
InChIKey: KYECSTVLBFWNQB-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 427.5, ALogP 1.89, HBA 6, HBD 2, PSA 100.99, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C2=NOC3(C2)N(C)c2ccccc2C3(C)C)cc1
InChIKey: JCSBTDYJALPKIB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 427.57, ALogP 3.97, HBA 5, HBD 0, PSA 62.21, QED 0.72
Compound (SMILES): Oc1ccc(-n2nnnc2SCc2ccccc2Br)cc1
InChIKey: LCHCWLKHJCMKEM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.24, ALogP 3.42, HBA 6, HBD 1, PSA 63.83, QED 0.72
Compound (SMILES): COCc1cc(O)n2nc(C(C)(C)C)cc2n1
InChIKey: ZCJXRKIAWOXYMS-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 235.29, ALogP 1.88, HBA 5, HBD 1, PSA 59.65, QED 0.86
Compound (SMILES): CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1
InChIKey: RTOBUSAORBIRDR-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 317.39, ALogP 1.61, HBA 5, HBD 1, PSA 61.88, QED 0.86
Compound (SMILES): O=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1
InChIKey: OYSVLSUFXVYDTO-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 1.83, HBA 5, HBD 1, PSA 117.82, QED 0.52
Compound (SMILES): COc1ccccc1CNc1ccc(C(=O)O)cc1
InChIKey: FBEXNBDUERYLOP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.29, ALogP 3.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): Cc1ccc2c(c1)S/C(=C/c1ccc[n+](CCO)c1)N2C.[I-]
InChIKey: FSDZBFHULOKDEF-SJDTYFKWSA-M
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 299.42, ALogP 2.82, HBA 3, HBD 1, PSA 27.35, QED 0.88
Compound (SMILES): COC(=O)CN/C=C1/C(=O)N(c2ccc(Cl)cn2)C(=O)c2ccccc21
InChIKey: DQBURUYDLMFFCV-NTEUORMPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.78, ALogP 2.03, HBA 6, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(F)ccc1F
InChIKey: BMTCSDBHFWSQTF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.3, ALogP 2.61, HBA 5, HBD 1, PSA 85.34, QED 0.87
Compound (SMILES): Cc1cc(C)cc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1
InChIKey: GVDFDKDEHCKXDH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 333.39, ALogP 4.34, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): O=C(N1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: SUGUDTJGQZLJCX-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.51, ALogP 4, HBA 2, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CC1(C)C(=O)OC(c2cccn2-c2cccc([N+](=O)[O-])c2)C2(CCCCC2)C1=O
InChIKey: QZDPHUITRFSMAL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 396.44, ALogP 4.53, HBA 6, HBD 0, PSA 91.44, QED 0.33
Compound (SMILES): CCOC(=O)c1c(NC(=O)CSc2nnc(C)c(O)n2)sc(C)c1-c1ccc(C)cc1
InChIKey: BVJCQSJIFGMOTA-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.57, ALogP 4.14, HBA 9, HBD 2, PSA 114.3, QED 0.4
Compound (SMILES): O=C(/C=C\c1ccccc1)Nc1nccs1
InChIKey: HKTMXBUQDTYWOK-SREVYHEPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 230.29, ALogP 2.8, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): CCn1c(=O)cc(SCC(=O)NCCCN2CCN(c3ccccc3F)CC2)c2ccccc21
InChIKey: AUNYTVRZCBFVRC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 482.63, ALogP 3.58, HBA 6, HBD 1, PSA 57.58, QED 0.37
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1csc(-c2ccncc2)n1
InChIKey: KSZSEPAWPMTOQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 315.79, ALogP 4.11, HBA 4, HBD 1, PSA 54.88, QED 0.79
Compound (SMILES): CSc1cccc(NC(=O)CCCOc2ccccc2)c1
InChIKey: AZQCEXCEALQQJH-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 301.41, ALogP 4.21, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1cc(N(C(=O)Cc2cccs2)C(C(=O)NC2CCCCC2)c2ccc(C)cc2)ccc1-n1cnnn1
InChIKey: NYVYBYFREXPLSM-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.68, ALogP 4.81, HBA 8, HBD 1, PSA 102.24, QED 0.32
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nn1c(=O)[nH]c2ccccc2c1=O
InChIKey: VDZVVLMAGRZCFA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 339.35, ALogP 1.46, HBA 5, HBD 2, PSA 93.19, QED 0.75
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccc(C)n2)c(OC)c1
InChIKey: KRFYWDHLRDKEPF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 412.49, ALogP 1.41, HBA 6, HBD 2, PSA 92.79, QED 0.68
Compound (SMILES): CC(C)(C)n1nnnc1C(c1ccncc1)N1CCCCCC1
InChIKey: QTKSZRFHSFUIHK-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 314.44, ALogP 2.79, HBA 6, HBD 0, PSA 59.73, QED 0.87
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC2CCCCC2)cc1
InChIKey: RBOATDDKYOQLSM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 328.46, ALogP 2.34, HBA 4, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CCOc1ccc(C(C)=O)cc1CN1C(=O)NC2(CCCCC2C)C1=O
InChIKey: MVXXUIUQSAQEHV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.44, ALogP 3.29, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CC(C(=O)Nc1ccc(C(=O)O)c(O)c1)N1C(=O)/C(=C\c2ccco2)SC1=S
InChIKey: DMQCJSQWRZRAFU-RIYZIHGNSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.45, ALogP 2.91, HBA 7, HBD 3, PSA 120.08, QED 0.5
Compound (SMILES): COc1ccc(CNC(=O)C2CC(c3ccccc3[N+](=O)[O-])=NO2)cc1
InChIKey: XJTNLDQBYQXWOI-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 355.35, ALogP 2.41, HBA 6, HBD 1, PSA 103.06, QED 0.63
Compound (SMILES): CC(=O)c1cccc(NC(S)=Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)c1
InChIKey: SUIBKFAHHHZVCF-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 453.78, ALogP 6.12, HBA 4, HBD 2, PSA 59.28, QED 0.21
Compound (SMILES): Cc1cccc(/C=C2/SC(=O)N(Cc3ccccc3)C2=O)n1
InChIKey: HDCJGWBYBBLTDR-XNTDXEJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.38, ALogP 3.63, HBA 4, HBD 0, PSA 50.27, QED 0.81
Compound (SMILES): NC(=Nc1cccc(Cl)c1)Nc1nc(O)c2c(n1)CCC2
InChIKey: XRLKIWVBXZGVRF-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.75, ALogP 2.38, HBA 4, HBD 3, PSA 96.42, QED 0.58
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)C(Cc2ccccc2)N(C)C)c1C
InChIKey: BSOLUFNTHAXSSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 328.41, ALogP 2.77, HBA 4, HBD 1, PSA 62.4, QED 0.65
Compound (SMILES): Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1
InChIKey: RMRHNGGKWOPAEI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 335.41, ALogP 4.76, HBA 4, HBD 0, PSA 49.57, QED 0.65
Compound (SMILES): COC(=O)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccn1
InChIKey: YNBGDUSOSUQWJN-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 329.31, ALogP 2.2, HBA 6, HBD 0, PSA 102.64, QED 0.46
Compound (SMILES): CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: POWGFLURHYGMQK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.5, ALogP 0.85, HBA 5, HBD 2, PSA 81.75, QED 0.76
Compound (SMILES): CCn1c(S)nnc1-c1cc2c(C(F)(F)F)nn(C)c2s1
InChIKey: NDPGBLUZXBKNDX-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 333.36, ALogP 3.22, HBA 7, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): Cc1nn(C)c(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)c1Cl
InChIKey: UKPVEHDSFDPUMM-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 353.79, ALogP 2.42, HBA 6, HBD 2, PSA 102.09, QED 0.5
Compound (SMILES): COc1ccc(NC(C)=O)cc1CNC(=O)COc1ccccc1C(=O)Nc1cccc(C)c1C
InChIKey: HWVVDQUNZLGYFC-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 475.55, ALogP 4.22, HBA 5, HBD 3, PSA 105.76, QED 0.43
Compound (SMILES): Cn1c2ccc(F)cc2c2ncn(Cc3ccco3)c(=O)c21
InChIKey: ADFPVRVUPUOUEY-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 297.29, ALogP 2.67, HBA 5, HBD 0, PSA 52.96, QED 0.57
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccon1
InChIKey: XWWOVLMXYSDZKT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 271.2, ALogP 3.34, HBA 3, HBD 2, PSA 67.16, QED 0.88
Compound (SMILES): CCC(CC)NC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: AUJNCPOCHMPBSL-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 258.72, ALogP 3.79, HBA 1, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): COCCN(C(=O)CC(C)(C)C)c1nnc(-c2cccnc2)s1
InChIKey: QRNYIVUEUTUWMB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 334.45, ALogP 3.02, HBA 6, HBD 0, PSA 68.21, QED 0.81
Compound (SMILES): CC(C)CC(=O)c1c[nH]c(C(=O)NCC2CCCO2)c1
InChIKey: KSSARSTXGQWVHS-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 278.35, ALogP 2.15, HBA 3, HBD 2, PSA 71.19, QED 0.78
Compound (SMILES): Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Oc2ccccc2)cc1
InChIKey: RHQBGWSPPAKUGZ-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 352.37, ALogP 6.01, HBA 2, HBD 2, PSA 50.36, QED 0.53
Compound (SMILES): Cc1noc(C)c1C(c1ccccc1)c1ccccc1
InChIKey: SPKBSTPWEIICEB-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 263.34, ALogP 4.47, HBA 2, HBD 0, PSA 26.03, QED 0.7
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1cc(=O)c2ccccc2o1
InChIKey: ZQWQMEGGIJJTCN-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 426.49, ALogP 3.61, HBA 5, HBD 1, PSA 96.69, QED 0.69
Compound (SMILES): CC(=O)N(Cc1ccc(Br)cc1)c1cccc(C)c1C
InChIKey: IEUWANROMRCFOH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.24, ALogP 4.62, HBA 1, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CCc1nc(C)c(C#N)c2cc(OC)c(OC)cc12
InChIKey: INUQHBYKWAHONZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 256.3, ALogP 2.99, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1c(C)noc1C
InChIKey: VSAJCXCOANWJHO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 422.5, ALogP 3.22, HBA 7, HBD 0, PSA 98.94, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1N1CCCCC1)c1cccs1
InChIKey: YSPJYULNIMGRLR-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 286.4, ALogP 3.99, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CCn1c(C(=O)NCCCN2CCc3ccccc3C2)cc2sccc21
InChIKey: UXRRIDYXTYCVLB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 367.52, ALogP 3.9, HBA 4, HBD 1, PSA 37.27, QED 0.67
Compound (SMILES): O=C(COC(=O)c1ccc2ncsc2c1)Nc1ncc(Cl)cc1Cl
InChIKey: XQNPIDJLKFMCLB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.23, ALogP 3.79, HBA 6, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): CNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(F)cc1
InChIKey: JGQOEUMRTHFUMI-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 = 945.7 nM (pChEMBL 6.019999980926514)
Descriptors: MW 352.39, ALogP 1.78, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): CC(CCc1ccccc1)NC(=O)c1ccc2nc(N3CCOCC3)sc2c1
InChIKey: OJEMQRGAAALQHI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 395.53, ALogP 3.88, HBA 5, HBD 1, PSA 54.46, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)N(C1=NC(C)CS1)c1ccc(Cl)cc1
InChIKey: ZBUKONFIHCIVGM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.87, ALogP 4.49, HBA 4, HBD 0, PSA 41.9, QED 0.81
Compound (SMILES): Cc1cc[n+]2n1CC(O)C2.[Cl-]
InChIKey: MVTYILCWQDNJDN-UHFFFAOYSA-M
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 = 100000 nM (pChEMBL 4)
Descriptors: MW 139.18, ALogP -0.54, HBA 2, HBD 1, PSA 29.04, QED 0.48
Compound (SMILES): CC1(C)CC(Nc2c([N+](=O)[O-])ccc3c2=NC2(CCCCC2)[N+]=3[O-])CC(C)(C)N1
InChIKey: GUZWEHOVUKMANF-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 401.51, ALogP 2.6, HBA 6, HBD 2, PSA 105.63, QED 0.35
Compound (SMILES): CSc1nnc(-c2ccccc2)c(O)n1
InChIKey: XHHHXWUBPUAMPZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 219.27, ALogP 1.97, HBA 5, HBD 1, PSA 58.9, QED 0.78
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C(=O)NCCc3ccccc3)ccc2Cl)c1
InChIKey: LPILHHWMGWOONI-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 408.89, ALogP 4.57, HBA 3, HBD 2, PSA 67.43, QED 0.6
Compound (SMILES): O=C1C(=CNCc2cccs2)C(=O)N(C2CCCCC2)C(=O)N1C1CCCCC1
InChIKey: DHZVKBCVEPJZRR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 415.56, ALogP 4.18, HBA 5, HBD 1, PSA 69.72, QED 0.58
Compound (SMILES): O=C(Oc1ccc2ccc(=O)oc2c1)c1ccc([N+](=O)[O-])cc1
InChIKey: JDOJWCJXXCQESF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 311.25, ALogP 2.92, HBA 6, HBD 0, PSA 99.65, QED 0.24
Compound (SMILES): O=[N+]([O-])c1c(Nc2ccccc2O)ccc2nonc12
InChIKey: MFVXUULGGGASHT-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.22, ALogP 2.58, HBA 7, HBD 2, PSA 114.32, QED 0.43
Compound (SMILES): CC(C)=C1C2CCC1C(C(=O)Nc1sc(C)c(-c3ccc(C(C)C)cc3)c1C(N)=O)C2C(=O)O
InChIKey: IIMCIONEANYPFY-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 6750 nM (pChEMBL 5.171000003814697)
Descriptors: MW 480.63, ALogP 5.58, HBA 4, HBD 3, PSA 109.49, QED 0.47