lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: PJAYHDDCKVBTSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.28, ALogP 2.21, HBA 6, HBD 0, PSA 84.51, QED 0.55
Compound (SMILES): Cc1nnc(N=c2ssnc2Cl)o1
InChIKey: QXJVAZJQJDPXQL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 6057 nM (pChEMBL 5.21999979019165)
Descriptors: MW 234.69, ALogP 1.78, HBA 7, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1
InChIKey: UBPGZFYNOAIHHT-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 358.47, ALogP 3.2, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIKey: QPMFXKLDLDBXFX-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 336.42, ALogP 4.44, HBA 4, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)c1
InChIKey: MLCNUXQZGYXNOH-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 455.54, ALogP 5.56, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12
InChIKey: MPSVZSZPZTUWDP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 5.17, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): COCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21
InChIKey: ZVIDIJKDDMAUSM-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 368.44, ALogP 2.73, HBA 7, HBD 0, PSA 61.12, QED 0.67
Compound (SMILES): COc1cc(C2C(=O)N(C3CCCC3)CC(=O)N2Cc2ccco2)ccc1OC(C)C
InChIKey: GXLZCGCXHSFFJU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.51, ALogP 3.93, HBA 5, HBD 0, PSA 72.22, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nnc(-c4ccccc4)o3)C2=O)cc1
InChIKey: IAYPDJVXSSMFKE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.41, ALogP 3.17, HBA 7, HBD 0, PSA 85.53, QED 0.63
Compound (SMILES): CCOc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O
InChIKey: JYRRXPCYOSXJHO-XBXARRHUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.27, ALogP 0.79, HBA 7, HBD 2, PSA 139.08, QED 0.36
Compound (SMILES): Cc1n[nH]c(NC=C2C(=O)N(C)C(=O)N(C)C2=O)c1-c1ccccc1
InChIKey: QGNHYAGRDGPFIP-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.36, ALogP 1.73, HBA 5, HBD 2, PSA 98.4, QED 0.66
Compound (SMILES): Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1
InChIKey: SACPAGUQBPULLK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 5.01, HBA 3, HBD 1, PSA 29.85, QED 0.56
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIKey: ROAIYUVWFLHJQS-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 420.49, ALogP 2.67, HBA 6, HBD 1, PSA 102.01, QED 0.63
Compound (SMILES): C#CCCCO/N=C1/[C@H]2O[C@@H]2[C@@H](O)[C@H]2[C@H]1CCn1c(=O)n([C@@H](CC)c3ccccc3)c(=O)n12
InChIKey: AMTDKCINOSNAPD-RCKKTBPTSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 452.51, ALogP 1.3, HBA 9, HBD 1, PSA 103.28, QED 0.3
Compound (SMILES): COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(OC)nc32)c1
InChIKey: BOCSXTCFKPCWQV-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 399.41, ALogP 2.79, HBA 8, HBD 0, PSA 102.92, QED 0.51
Compound (SMILES): COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1
InChIKey: FWLARKPWDNSLGG-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 471.48, ALogP 3.56, HBA 8, HBD 0, PSA 83.53, QED 0.54
Compound (SMILES): Oc1ccc(-c2cnc(-c3ccc(O)cc3)nc2)cc1
InChIKey: ITUZOIZYIXRGNT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.28, ALogP 3.22, HBA 4, HBD 2, PSA 66.24, QED 0.75
Compound (SMILES): CCOc1ccc(C(C)=O)cc1COc1ccc(-n2cnnn2)cc1
InChIKey: LWOVCHZTIMPPOR-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 338.37, ALogP 2.84, HBA 7, HBD 0, PSA 79.13, QED 0.62
Compound (SMILES): CCC1CCc2c(sc(NC(=O)C3c4ccccc4Oc4ccccc43)c2C(=O)OC)C1
InChIKey: VRACOSVIUYIYCK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 447.56, ALogP 5.93, HBA 5, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)C)ccc1O
InChIKey: VRFRHVIKUAQRHO-FNORWQNLSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  47700 nM (pChEMBL 4.321000099182129)
Descriptors: MW 336.34, ALogP 1.19, HBA 6, HBD 3, PSA 113.96, QED 0.53
Compound (SMILES): O=C(/C(=C/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccco1
InChIKey: NNXPYIFFBABCOY-FLIBITNWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 377.24, ALogP 4.61, HBA 4, HBD 1, PSA 59.31, QED 0.27
Compound (SMILES): CCCCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1
InChIKey: SCYGXTMZRQQOJM-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 427.45, ALogP 4.29, HBA 6, HBD 1, PSA 73.34, QED 0.38
Compound (SMILES): CCOC(=O)c1ccc(NC(S)=Nc2cc(C)cc(C)n2)cc1
InChIKey: ZLVIDDHFZBYFPT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 329.43, ALogP 3.9, HBA 4, HBD 2, PSA 63.58, QED 0.39
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1OC
InChIKey: IEZGGIAFSHDYIX-VZUCSPMQSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.46, ALogP 4.91, HBA 5, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): COc1ccc(/C=C(\C#N)c2nc(-c3cc(Cl)ccc3OC)cs2)cc1
InChIKey: SFYWYLSTAIUVSL-NTEUORMPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 382.87, ALogP 5.54, HBA 5, HBD 0, PSA 55.14, QED 0.54
Compound (SMILES): CCC(C)(C)NC(=O)C1c2ccccc2Oc2ccccc21
InChIKey: DGCVDIUTLQKERM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.38, ALogP 4.23, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)OCCO3)nnc1C1CC1
InChIKey: GHGCBZLNFZMMEH-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 331.4, ALogP 2.44, HBA 7, HBD 0, PSA 66.24, QED 0.62
Compound (SMILES): Br.Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(NC(=O)c5ccccc5)nc4C)cs3)cc2)no1
InChIKey: DZBNVMVDPMVQQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 552.66, ALogP 5.67, HBA 10, HBD 3, PSA 139.11, QED 0.22
Compound (SMILES): COc1ccc(-n2c(=S)[nH]c3sc(-c4ccccc4)cc3c2=O)c(OC)c1
InChIKey: DJMPOERCABAULR-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 396.49, ALogP 4.79, HBA 6, HBD 1, PSA 56.25, QED 0.5
Compound (SMILES): O=C1C2C3C=CC(CC3)C2C(=O)N1c1nccs1
InChIKey: AMVFGSQRSDNNNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): Cc1cc2c(cc1S(=O)(=O)N1CCN(c3cccc(C)c3C)CC1)OCCN2C
InChIKey: OUWAPYUQLOCVIU-UHFFFAOYSA-N
Target: Fibrinogen beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02675
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay to identify inhibitors that disrupt the binding of a cyclic peptide (Tn6) to the fibrin proteolytic product D-Dimer and fragment E complex [DD(E )].   (Class of assay: confirmatory) 
Measurement: IC50 = 10117 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 2.95, HBA 5, HBD 0, PSA 53.09, QED 0.77
Compound (SMILES): CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1
InChIKey: IUHAZHCBFYWDDG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.81, ALogP 1.57, HBA 7, HBD 1, PSA 73.85, QED 0.78
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)nc(SCCC(=O)N3CCOCC3)n2)cc1
InChIKey: JBQOQFMAQHFESO-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 427.45, ALogP 3.51, HBA 6, HBD 0, PSA 64.55, QED 0.52
Compound (SMILES): CCOc1ccc2nc(NCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
InChIKey: PEUYYRDOXVDVPZ-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.5, ALogP 3.37, HBA 8, HBD 2, PSA 114.73, QED 0.45
Compound (SMILES): CCCCC(NC(C)=O)c1nc2ccccc2n1CCCC
InChIKey: QIPPZIORWVMEBJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 301.43, ALogP 4.2, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)N1CCCCC1
InChIKey: XQJFXISZTFUGBQ-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 255.32, ALogP 3.25, HBA 2, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C1CCN(CCc2ccccc2)CCN1[C@H](CSc1ccc(Br)cc1)Cc1ccccc1
InChIKey: LIPXDRRTIGUPAP-SANMLTNESA-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 523.54, ALogP 5.93, HBA 3, HBD 0, PSA 23.55, QED 0.33
Compound (SMILES): Cc1cc2nc(-c3ccc(SCc4ccccc4C#N)nc3)[nH]c2cc1C
InChIKey: GJBUWOBBKMDOGW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 370.48, ALogP 5.41, HBA 4, HBD 1, PSA 65.36, QED 0.49
Compound (SMILES): Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccs1
InChIKey: RRLAWLBBYGIQQY-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.54, ALogP 2.61, HBA 8, HBD 1, PSA 87.38, QED 0.58
Compound (SMILES): Cc1cc(C)cc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIKey: MDAVNKFIWMUGEM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 381.57, ALogP 5.49, HBA 3, HBD 1, PSA 28.16, QED 0.59
Compound (SMILES): CNCCc1ccc(OC)c(OC)c1
InChIKey: HNJWKRMESUMDQE-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 195.26, ALogP 1.47, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): O=C(Cn1c2c(c(-c3ccccc3Cl)cc1=O)CCC2)N1CCC2(CC1)OCCO2
InChIKey: ACECVLFYPXUCDT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.92, ALogP 3.02, HBA 5, HBD 0, PSA 60.77, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(S(=O)(=O)NC(C)C)cc2)CC1
InChIKey: XWXBLXBSUUEEQH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.56, ALogP 2.11, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): OCc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIKey: HNKJTMMTUUZHMP-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 290.32, ALogP 3.78, HBA 4, HBD 1, PSA 51.19, QED 0.62
Compound (SMILES): CCCCC(C(=O)NCCC(C)C)N(CCCN1CCOCC1)C(=O)c1snc(C(N)=O)c1N
InChIKey: VYWIJJRXOCKWJB-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 496.68, ALogP 1.71, HBA 8, HBD 3, PSA 143.88, QED 0.36
Compound (SMILES): O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CCCC1
InChIKey: GJEDAFSOMHVUDM-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 347.33, ALogP 1.54, HBA 8, HBD 1, PSA 118.39, QED 0.39
Compound (SMILES): CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc21
InChIKey: DHKXSCNKOCBNPU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.58, ALogP 3.21, HBA 6, HBD 1, PSA 101.62, QED 0.59
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(-c2nnn(CC(=O)N3CCOCC3)n2)cc1
InChIKey: WWOUPXXLUZPGJM-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 422.45, ALogP 1.46, HBA 8, HBD 1, PSA 111.47, QED 0.64
Compound (SMILES): CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1
InChIKey: DEUUDJDJZKLUJV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 289.36, ALogP 2.89, HBA 6, HBD 0, PSA 62.29, QED 0.85
Compound (SMILES): CCC(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl
InChIKey: OHRNAPHFPLXKBW-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 378.89, ALogP 3.02, HBA 6, HBD 1, PSA 72.68, QED 0.69
Compound (SMILES): Cc1noc(C)c1-c1nc(N(C)Cc2ccco2)c2ccccc2n1
InChIKey: WHKUIXXXHLWMPL-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 334.38, ALogP 4.13, HBA 6, HBD 0, PSA 68.19, QED 0.56
Compound (SMILES): CCN(CC)C(=O)CSc1nc2cc3c(cc2c(=O)n1Cc1ccc2c(c1)OCO2)OCO3
InChIKey: MCQGZHDLPWDUCJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.52, ALogP 2.86, HBA 9, HBD 0, PSA 92.12, QED 0.39
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)Nc1ccccc1F
InChIKey: QGKAABVWTJHRGA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1767 nM (pChEMBL 5.75)
Descriptors: MW 274.25, ALogP 3.2, HBA 3, HBD 2, PSA 59.59, QED 0.88
Compound (SMILES): CCOc1ccc(NC(S)=Nc2cccnc2)cc1
InChIKey: IRLPXTMNCLXWOO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.36, ALogP 3.51, HBA 3, HBD 2, PSA 46.51, QED 0.51
Compound (SMILES): FC(F)Oc1ccc(-[n+]2cc(-c3ccccc3)n3c2CCCCC3)cc1.[Br-]
InChIKey: SJPRPFAXUAPJPG-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.41, ALogP 4.76, HBA 2, HBD 0, PSA 18.04, QED 0.62
Compound (SMILES): O=C(O)Cn1nc(-c2ccccc2)c2ccccc21
InChIKey: WLLBUFGBEAQRKY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 252.27, ALogP 2.79, HBA 3, HBD 1, PSA 55.12, QED 0.78
Compound (SMILES): COc1ccc(C(=O)/C=C/c2cn(CC(O)CN3CCN(C)CC3)c3ccccc23)cc1OC
InChIKey: QLTHCEYEFSUVDK-CSKARUKUSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 = 12328 nM (pChEMBL 4.909999847412109)
Descriptors: MW 463.58, ALogP 3.16, HBA 7, HBD 1, PSA 67.17, QED 0.39
Compound (SMILES): CC(Sc1nc(N)c2c3c(sc2n1)CSC(C)(C)C3)C(=O)Nc1ccccc1
InChIKey: QTKVEPVUVMSUCZ-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 430.62, ALogP 4.96, HBA 7, HBD 2, PSA 80.9, QED 0.45
Compound (SMILES): CCC1CN(C(=O)NCc2ccc(C)cc2)c2cc(C)ccc2O1
InChIKey: LFEDVWFAJWDRJV-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 324.42, ALogP 4.19, HBA 2, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): Cc1cc(C(F)(F)F)nn1Cc1nnc(S)n1Cc1ccccc1
InChIKey: YNVVBBAJKXFFPK-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 353.37, ALogP 3.19, HBA 6, HBD 1, PSA 48.53, QED 0.73
Compound (SMILES): CC(=O)Oc1ccc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1OC(C)=O
InChIKey: OCHXSSLAIUTWPH-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  8560 nM (pChEMBL 5.067999839782715)
Descriptors: MW 433.37, ALogP -0.44, HBA 12, HBD 1, PSA 165.99, QED 0.36
Compound (SMILES): COC(=O)Nc1nnc(-c2ccncc2)s1
InChIKey: XJXZKPNWNLLCSC-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 236.26, ALogP 1.78, HBA 6, HBD 1, PSA 77, QED 0.86
Compound (SMILES): COc1ccc(CNC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: CYMPMMQWAPKXQS-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 391.35, ALogP 2.68, HBA 6, HBD 1, PSA 81.93, QED 0.7
Compound (SMILES): CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: HRAVSWQPVNYWRL-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 396.3, ALogP 4.47, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): COc1ccc(OC)c(Nc2nc(N)nc(CCl)n2)c1
InChIKey: LRMITMUUQVAMMW-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 295.73, ALogP 1.95, HBA 7, HBD 2, PSA 95.18, QED 0.81
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(-c2ccc(OC)cc2OC)c(=O)c2c(C)c(C)sc21
InChIKey: VPFHRLCSAOOYKT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 507.61, ALogP 3.9, HBA 8, HBD 0, PSA 82.77, QED 0.36
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ccnc(-c4cccnc4)n3)c2c1
InChIKey: CTMPBJZQZKMWCN-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 345.41, ALogP 3.68, HBA 5, HBD 2, PSA 75.72, QED 0.56
Compound (SMILES): CCc1cccc2c(C(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c[nH]c12
InChIKey: BSZJFHFPGCUMBK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 367.45, ALogP 3.56, HBA 3, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Cc1cc(C)c2oc(-c3cccc(NC(=O)c4ccco4)c3)nc2c1
InChIKey: BVSXPQLABYPFPX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 332.36, ALogP 4.96, HBA 4, HBD 1, PSA 68.27, QED 0.58
Compound (SMILES): Cc1ccc(-c2c(C#N)cnc3c(N=Nc4ccccc4Cl)c(N)nn23)cc1
InChIKey: LPCOESHABCJBQS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 387.83, ALogP 5.23, HBA 7, HBD 1, PSA 104.72, QED 0.49
Compound (SMILES): Cn1c(=O)n(C)c2cc(NC(=O)c3cc4ccccc4o3)ccc21
InChIKey: NVIHPLVUGWRHEM-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 321.34, ALogP 2.88, HBA 5, HBD 1, PSA 69.17, QED 0.62
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIKey: RSKSQSMKHRXHAP-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.33, ALogP 2.73, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COc1ccc(-c2nn(C)c3sc(C(=O)Nc4cc(OC)c(OC)c(OC)c4)cc23)cc1OC
InChIKey: YWIRYZZNBZCSCW-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 483.55, ALogP 4.6, HBA 9, HBD 1, PSA 93.07, QED 0.39
Compound (SMILES): c1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1
InChIKey: RBILQSCYUFMHCR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 307.38, ALogP 3.49, HBA 6, HBD 1, PSA 55.63, QED 0.63
Compound (SMILES): CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1
InChIKey: CZRPLMPHCZQXTH-FPLPWBNLSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.57, ALogP 5.27, HBA 3, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)CN(C(=O)Cn1ccccc1=O)CC2
InChIKey: NOFPMGWDFVQQRC-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 328.37, ALogP 1.45, HBA 5, HBD 0, PSA 60.77, QED 0.85
Compound (SMILES): CCCCCOc1ccc(NC(=O)Cn2c(-c3cncs3)nc3ccccc32)cc1
InChIKey: HNDFRVYERUMVKL-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 420.54, ALogP 5.37, HBA 6, HBD 1, PSA 69.04, QED 0.37
Compound (SMILES): O=C(Oc1ccccc1)Oc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: GRZFLTREEADAON-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 332.31, ALogP 4.52, HBA 5, HBD 0, PSA 65.74, QED 0.23
Compound (SMILES): O=C(Cn1c2c(sc1=O)C1c3ccccc3OCC1CS2)Nc1ccc(Cl)cc1
InChIKey: AXMUZOGKCAITPG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 444.97, ALogP 4.45, HBA 6, HBD 1, PSA 60.33, QED 0.65
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: XPUXIBJDXHYMHG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 390.48, ALogP 3.9, HBA 4, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): COc1ccc(NC(=O)c2c(NCc3cccc(OC)c3)sc3c2CCCC3)cc1
InChIKey: MNNPGQBCATUTQJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 422.55, ALogP 5.51, HBA 5, HBD 2, PSA 59.59, QED 0.53
Compound (SMILES): COc1ccc(C(=O)NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccccc2)cc1OC
InChIKey: YFSFTPRYSCYXLC-CABCVRRESA-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.47, ALogP 2.14, HBA 5, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): COc1ccc(C2=NN(CN3C(=O)C(=O)c4ccccc43)C(c3cccc([N+](=O)[O-])c3)C2)cc1
InChIKey: DVLWJYITFUOTEC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.46, ALogP 3.94, HBA 7, HBD 0, PSA 105.35, QED 0.32
Compound (SMILES): CC(=O)[C@H]1[C@H]2[C@H](C(=O)[C@@H]3OC[C@H]2O3)[C@@H]2c3ccccc3C=CN12
InChIKey: HQLNHYMBWSJHJX-DWTVNWJMSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 1.54, HBA 5, HBD 0, PSA 55.84, QED 0.79
Compound (SMILES): Cc1noc(C)c1CSCC(=O)Oc1ccc(N(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: ZUGZYCGZJPSQDL-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 4095 nM (pChEMBL 5.389999866485596)
Descriptors: MW 446.55, ALogP 3.96, HBA 7, HBD 0, PSA 89.71, QED 0.38
Compound (SMILES): CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2CC)Sc2cc(C)c(C)cc21.[I-]
InChIKey: UWAONFYRUIQPSR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 375.56, ALogP 6, HBA 2, HBD 0, PSA 7.12, QED 0.52
Compound (SMILES): Cc1nc(Nc2ccc(Cl)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: ZQWFSYVCIKBQRZ-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 350.81, ALogP 3.98, HBA 6, HBD 1, PSA 68.52, QED 0.6
Compound (SMILES): CCOC(=O)c1sc(NC(=O)C(CC)OC(=O)C(CC(C)C)NC(=O)c2ccccc2)nc1C
InChIKey: NDSDAZLQEHREEM-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 489.59, ALogP 3.73, HBA 8, HBD 2, PSA 123.69, QED 0.46
Compound (SMILES): CC1(C)Cc2c(sc3[nH]c(=S)n(Cc4ccccc4)c(=O)c23)CO1
InChIKey: YXVJROUYSNWFDB-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.49, ALogP 4.02, HBA 5, HBD 1, PSA 47.02, QED 0.7
Compound (SMILES): Cc1ccc(CCSCC(=O)O)cn1
InChIKey: GSHQRFHHELJTRU-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 211.29, ALogP 1.75, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(C[C@H]2CCCO2)c1=O
InChIKey: XNHDQBLZZGOOPG-CQSZACIVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.38, ALogP 2.42, HBA 7, HBD 1, PSA 81.93, QED 0.79