lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)[C@H]1CCC2C3CC=C4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3CC[C@@]21C.[Na+]
InChIKey: QQVJEIZJHDPTSH-SLWMDVAGSA-M
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 396.55, ALogP 4.34, HBA 4, HBD 1, PSA 80.67, QED 0.57
Compound (SMILES): CC(C)c1ccc(CNc2ccc(N3CCOCC3)cc2)cc1
InChIKey: KDLVYURNHIOMKF-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 310.44, ALogP 4.26, HBA 3, HBD 1, PSA 24.5, QED 0.89
Compound (SMILES): COc1cccc(C2C=C(Nc3ccccc3)C(=O)N2c2ccccc2)c1
InChIKey: DMTXOVYLKNUPGA-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 356.43, ALogP 4.78, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): CC1CCc2c(sc3ncnc(N4CCOCC4)c23)C1
InChIKey: WYUXRKUQROPDTO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 289.4, ALogP 2.65, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): Cc1ccc2nc(NC(=O)c3ccccn3)sc2c1
InChIKey: LNDSTXMUPUPEEE-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 269.33, ALogP 3.25, HBA 4, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCN(C2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QPHSFTYRIDFEGI-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 449.62, ALogP 3.81, HBA 4, HBD 0, PSA 43.86, QED 0.59
Compound (SMILES): O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: QXGAWKUUZYXOFE-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 521.46, ALogP 3.92, HBA 8, HBD 1, PSA 112.02, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)CCNC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: ASBGMTLKHWYWKP-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 351.86, ALogP 2.78, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): COc1cccc(NC(S)=Nc2ccc(O)cc2)c1
InChIKey: QMAJUXRVBPSIHG-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 274.35, ALogP 3.43, HBA 3, HBD 3, PSA 53.85, QED 0.46
Compound (SMILES): CC(C)Cc1nnc(NC(=O)Cc2cccs2)s1
InChIKey: SIILNOLGPIOEMP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.41, ALogP 2.98, HBA 5, HBD 1, PSA 54.88, QED 0.92
Compound (SMILES): Oc1ccc(CN2CCc3ccccc3C2)c2cccnc12
InChIKey: ZCKNVVFRDNVGHS-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 290.37, ALogP 3.5, HBA 3, HBD 1, PSA 36.36, QED 0.78
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1
InChIKey: GORVCJLRJSSJQF-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 401.46, ALogP 3.59, HBA 5, HBD 0, PSA 76.3, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(-c3ccc(C)cc3)c(=O)n2CC(=O)Nc2ccc(OC)c(OC)c2)cc1
InChIKey: DGPFOYXAWRJZHK-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 473.53, ALogP 4.28, HBA 7, HBD 1, PSA 83.72, QED 0.41
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1COc2ccccc2O1
InChIKey: YPWDFHDOOAKSOA-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 313.31, ALogP 2.25, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1cccc(C(=O)O)c1
InChIKey: QZVLALCHSFACLK-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 290.71, ALogP 3.68, HBA 2, HBD 3, PSA 78.43, QED 0.81
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1cc(C(=O)NCC2CCCCC2)ccc1OC
InChIKey: NOFQDFHKAYPLFT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.6, ALogP 4.22, HBA 4, HBD 1, PSA 75.71, QED 0.63
Compound (SMILES): O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1
InChIKey: GGRWZBVSUZZMKS-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 286.72, ALogP 2.64, HBA 2, HBD 1, PSA 55.17, QED 0.65
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)NCCCn1ccnc1
InChIKey: FVRGPEVGUYERKB-VBKFSLOCSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.97, ALogP 3.33, HBA 6, HBD 1, PSA 67.23, QED 0.39
Compound (SMILES): Cc1ccccc1CNC(=O)c1ccc2nc(SCc3ccc(F)cc3)n(C)c2c1
InChIKey: DRLPJQAKMZLDHY-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.53, ALogP 5.24, HBA 4, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): CSc1nsc(SCC(=O)N2CCCc3ccccc32)n1
InChIKey: VNDZPDBBYMCVNQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.5, ALogP 3.33, HBA 6, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1
InChIKey: UNBRKDKAWYKMIV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92489 nM (pChEMBL 4.033999919891357)
Descriptors: MW 339.44, ALogP 1.92, HBA 3, HBD 3, PSA 68.36, QED 0.8
Compound (SMILES): F[B-](F)(F)F.O=[N+]([O-])c1ccc2[nH]c(-[n+]3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)nc2c1
InChIKey: BFEQAKYVJQLGNT-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 469.52, ALogP 6.75, HBA 3, HBD 1, PSA 75.7, QED 0.17
Compound (SMILES): O=C1SC(c2ccccc2)=C/C1=C\N1CCCCC1
InChIKey: OSXGYYAJBRUXAH-WYMLVPIESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 271.39, ALogP 3.67, HBA 3, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: IDLHNQKIBWNWMH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.56, ALogP 4.06, HBA 9, HBD 1, PSA 99.88, QED 0.35
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: TXQVQPSKCVXJKG-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 439.56, ALogP 2.37, HBA 5, HBD 1, PSA 103.86, QED 0.68
Compound (SMILES): COCCOc1cc(NC(=O)c2sccc2Oc2ccc([N+](=O)[O-])cc2F)c(Cl)cc1Cl
InChIKey: NVDWMLOJEDWBBD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.32, ALogP 6.17, HBA 7, HBD 1, PSA 99.93, QED 0.21
Compound (SMILES): CCOC(=S)SCc1cn2ccc(C)cc2n1
InChIKey: YNJALGVTFFIBEX-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 266.39, ALogP 3.2, HBA 5, HBD 0, PSA 26.53, QED 0.8
Compound (SMILES): CC(OC(=O)c1ccccc1Oc1ccccc1)C(=O)NC1CC1
InChIKey: MJPJDLKATYNOBX-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.36, ALogP 3.3, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3nc(CCl)nc(O)c3s2)cc1
InChIKey: XLUDIMYKVDCTEL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 306.77, ALogP 3.81, HBA 5, HBD 1, PSA 55.24, QED 0.75
Compound (SMILES): Nc1c(C(=O)Nc2ccc(F)cc2)sc2nc(-c3cccs3)cc(C(F)(F)F)c12
InChIKey: ZATJMMZPGVDUOM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 437.44, ALogP 6.02, HBA 5, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): CCCc1cc(NC(=O)CCl)n(-c2ccccc2)n1
InChIKey: JFZBHJLHWLTYRN-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 277.76, ALogP 3, HBA 3, HBD 1, PSA 46.92, QED 0.85
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(NC(=O)c4cccc(OC)c4)nc3C2)cc1
InChIKey: IEKDGNYZVCBUDR-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 403.44, ALogP 3.66, HBA 6, HBD 1, PSA 90.41, QED 0.7
Compound (SMILES): Cc1nc2c(-c3ccc(F)cc3)cnn2c(N)c1-c1ccccc1
InChIKey: HOXLUNPGBHFNJP-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 318.36, ALogP 4.09, HBA 4, HBD 1, PSA 56.21, QED 0.61
Compound (SMILES): CCOc1cccc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: AMCBEMSTJDDEIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 267.28, ALogP 3.25, HBA 4, HBD 0, PSA 52.33, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIKey: CBIMBZLLSIPKJL-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 329.38, ALogP 3.04, HBA 4, HBD 2, PSA 84.27, QED 0.5
Compound (SMILES): O=[N+]([O-])c1cccc(Cl)c1NCCNc1ncc(C(F)(F)F)cc1Cl
InChIKey: YVPUHCJLDDRJSF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 395.17, ALogP 4.84, HBA 5, HBD 2, PSA 80.09, QED 0.42
Compound (SMILES): Cc1ccc(N2CCN(C(=O)c3ccccc3NC(=O)/C=C\C(=O)O)CC2)cc1
InChIKey: RYPFIQYMRCTAJV-KHPPLWFESA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 393.44, ALogP 2.54, HBA 4, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)o1
InChIKey: ZJSBTGFSUSSADM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 495.4, ALogP 3.13, HBA 5, HBD 1, PSA 96.69, QED 0.64
Compound (SMILES): CCOC(=O)N1CCC(n2c(=S)[nH]c3cc(OC)c(OC)cc3c2=O)CC1
InChIKey: XOYUYUOBRWHYEZ-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 393.47, ALogP 2.87, HBA 7, HBD 1, PSA 85.79, QED 0.8
Compound (SMILES): O=C(Cn1c(=O)oc2ccccc21)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIKey: XTLXHMQPLGBQFX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 424.46, ALogP 0.57, HBA 9, HBD 0, PSA 96.94, QED 0.6
Compound (SMILES): Cc1cccc(-n2ncc3c(NC4CCCC4)ncnc32)c1
InChIKey: PXWHLXVJZSXSIW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.37, ALogP 3.48, HBA 5, HBD 1, PSA 55.63, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1
InChIKey: GZJBSCBHENRIDX-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 360.37, ALogP 3.91, HBA 5, HBD 1, PSA 81.43, QED 0.44
Compound (SMILES): Oc1nc(Nc2ccc(F)cc2)sc1/C=C1\C=Nc2ccccc21
InChIKey: KNJUXYSNGWKXAP-PKNBQFBNSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8878 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.38, ALogP 4.99, HBA 5, HBD 2, PSA 57.51, QED 0.71
Compound (SMILES): c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1
InChIKey: GEBZKWOJZFSOJI-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 293.36, ALogP 2.96, HBA 6, HBD 0, PSA 55.97, QED 0.43
Compound (SMILES): C#CCSc1nsc(SCC#C)c1C#N
InChIKey: XWYJKRZSAPDODU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 250.37, ALogP 2.47, HBA 5, HBD 0, PSA 36.68, QED 0.61
Compound (SMILES): COc1cc(N=Nc2ccc3ccccc3c2)ccc1O
InChIKey: GROKUDWFNHFFSO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 278.31, ALogP 4.97, HBA 4, HBD 1, PSA 54.18, QED 0.69
Compound (SMILES): COc1ccc(CC(=O)OCc2cc3ccccc3nc2O)cc1
InChIKey: JXOALXKWNWKANJ-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 323.35, ALogP 3.23, HBA 5, HBD 1, PSA 68.65, QED 0.73
Compound (SMILES): CCc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1
InChIKey: QGXRNGSGLCGRMX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 432.55, ALogP 4.24, HBA 6, HBD 1, PSA 78.25, QED 0.59
Compound (SMILES): CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(O)CCCC2=N1
InChIKey: VJTHZKHVLAMBLL-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 370.42, ALogP 3.49, HBA 4, HBD 1, PSA 62.13, QED 0.87
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccco3)n2C/C=C/c2ccccc2)n(C)c1=O
InChIKey: JODZPCBJSRWBIJ-UXBLZVDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 2.35, HBA 8, HBD 1, PSA 86.99, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cccc(N)c2)cc1C
InChIKey: OLVMPYGFMSAMBB-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 225.29, ALogP 3.12, HBA 2, HBD 1, PSA 43.09, QED 0.63
Compound (SMILES): CCCn1c(=O)nc(NCc2ccccc2OC)[nH]c1=O
InChIKey: PUMGHNATPNQXDM-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 290.32, ALogP 0.96, HBA 6, HBD 2, PSA 89.01, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nn(-c2ccccc2)ccc1=O
InChIKey: YDIJIHLWJXAAHV-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 3523 nM (pChEMBL 5.449999809265137)
Descriptors: MW 453.51, ALogP 2.74, HBA 8, HBD 2, PSA 123.05, QED 0.46
Compound (SMILES): Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ccccc3F)CC1)n2CCCc1ccccc1
InChIKey: YNXKHDBLCWJMFO-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 476.56, ALogP 2.52, HBA 7, HBD 1, PSA 79.16, QED 0.44
Compound (SMILES): NNC(=O)C(=O)Nc1ccc(O)cc1
InChIKey: SVFHRKNQNBIWCE-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  9750 nM (pChEMBL 5.011000156402588)
Descriptors: MW 195.18, ALogP -0.68, HBA 4, HBD 4, PSA 104.45, QED 0.16
Compound (SMILES): CN1C/C(=C/c2cccnc2)C(=O)/C(=C/c2cccnc2)C1
InChIKey: JUTNPNBAQUDRSX-VAQFQWRASA-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 291.35, ALogP 2.46, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): C=Cc1ccc(CSc2nnc(C)n3c2cc2occc23)cc1
InChIKey: BXMGBXMPBVQDRB-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.41, ALogP 4.72, HBA 5, HBD 0, PSA 43.33, QED 0.51
Compound (SMILES): Cc1nn2c(=O)cc(COc3ccc(/C=C(\C#N)C(=O)Nc4ccccc4C)cc3)nc2s1
InChIKey: BMGDQOOXOZUDEG-WOJGMQOQSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 457.52, ALogP 3.89, HBA 8, HBD 1, PSA 109.38, QED 0.35
Compound (SMILES): CCCSc1nc(C)c(-c2csc(C(C#N)=C3CCCC3)n2)cc1C#N
InChIKey: WWRZBXNMCDMKHB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 380.54, ALogP 5.74, HBA 6, HBD 0, PSA 73.36, QED 0.49
Compound (SMILES): O=C(OCCN1C(=O)c2ccccc2C1=O)c1cc(O)nc2ccccc12
InChIKey: YPSPENBNSISPNA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.34, ALogP 2.39, HBA 6, HBD 1, PSA 96.8, QED 0.57
Compound (SMILES): Nc1c(C(=O)NCc2ccc(Cl)cc2)sc2nc3c(c(C(F)(F)F)c12)CCC3
InChIKey: BMKAUMDPAJJEGO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.86, ALogP 4.97, HBA 4, HBD 2, PSA 68.01, QED 0.62
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(O)cc4C[C@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: VWUXBMIQPBEWFH-DFYCQNRSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 606.78, ALogP 8.68, HBA 3, HBD 2, PSA 63.52, QED 0.13
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3c(c2)nc(C)n3C)c1
InChIKey: BBNBOOAZPXCMTQ-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 279.34, ALogP 3.44, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): O=C(O)c1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(Br)cc2)cc1
InChIKey: ZBBHBWFSNUXLEE-VGOFMYFVSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.29, ALogP 5.02, HBA 4, HBD 1, PSA 72.19, QED 0.48
Compound (SMILES): CC(=O)O[C@@]12CO[C@@H]1C[C@H](OC1OCC(O)C(O)C1O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)C12)C3(C)C
InChIKey: ORKLEZFXASNLFJ-CNSXQYHSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 944, ALogP 1.63, HBA 17, HBD 7, PSA 274.14, QED 0.08
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OCC(O)Cn3nc(C)cc3C)cc12
InChIKey: JQVVYVAFXFRXTE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.46, ALogP 2.92, HBA 7, HBD 1, PSA 78.51, QED 0.63
Compound (SMILES): Nc1ccc(Nc2ccccc2N)cc1
InChIKey: DDLOISMWPUUWPL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 199.26, ALogP 2.59, HBA 3, HBD 3, PSA 64.07, QED 0.65
Compound (SMILES): Cc1ccc2[nH]c3c(S)ncnc3c2c1
InChIKey: OPSQLIZRTSSPAW-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 215.28, ALogP 2.71, HBA 3, HBD 2, PSA 41.57, QED 0.45
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Nc3ccccc3)cc12
InChIKey: RKBOFHAWKFPLIT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.48, ALogP 3.94, HBA 4, HBD 2, PSA 60.5, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1
InChIKey: XIDPKWNHTMGYLI-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 489.46, ALogP 4.23, HBA 5, HBD 1, PSA 61.61, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)N3CCN(c4ncccn4)CC3)c3ccccc3n2)c1
InChIKey: CCPPQODSFRAKIS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 455.52, ALogP 3.67, HBA 7, HBD 0, PSA 80.68, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)n1ccc(-c2cnc(-c3ccccc3)s2)n1
InChIKey: KYIWXQOFAPTVCE-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 385.45, ALogP 4.05, HBA 6, HBD 0, PSA 64.85, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc([N+](=O)[O-])o1
InChIKey: GMFTUXQMPOLTIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.3, ALogP 2.96, HBA 7, HBD 1, PSA 111.16, QED 0.58
Compound (SMILES): CS(=O)(=O)Nc1ccc(C2=NN(S(C)(=O)=O)C(c3ccccc3)C2)cc1
InChIKey: GFFSJYBFMGNFNC-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 2.17, HBA 5, HBD 1, PSA 95.91, QED 0.84
Compound (SMILES): COc1ccccc1-c1cc(SC)c(C#N)c(=O)o1
InChIKey: OUQLNLLIMKLHQP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.31, ALogP 2.91, HBA 5, HBD 0, PSA 63.23, QED 0.8
Compound (SMILES): O=C(NC(=Nc1ccccc1)N1CCOCC1)Nc1ccccc1
InChIKey: JHSJBKOPQJXJGT-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 324.38, ALogP 2.83, HBA 3, HBD 2, PSA 65.96, QED 0.66
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
InChIKey: QZTBVIHVLXPFAO-DGIAZZNKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.55, ALogP 5.07, HBA 5, HBD 1, PSA 73.81, QED 0.7
Compound (SMILES): CC1(C)CC2=Nc3ncnn3C(c3cccs3)C2=C(O)C1
InChIKey: GCCITDXKMDUWNJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.39, ALogP 3.65, HBA 6, HBD 1, PSA 63.3, QED 0.87
Compound (SMILES): O=C(NCCN1CCOCC1)c1nn2c(c1Cl)NC(c1ccccc1)CC2C(F)(F)F
InChIKey: WUAHOXOMWSAMFA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7079.46 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.88, ALogP 3.26, HBA 6, HBD 2, PSA 71.42, QED 0.72
Compound (SMILES): Cc1ccc(-n2ncc(N(C)C)c(Cl)c2=O)cc1
InChIKey: IOQRBNSNIRQGRR-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 263.73, ALogP 2.26, HBA 4, HBD 0, PSA 38.13, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)C(C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(C)c(C)c([N+](=O)[O-])c2)c1
InChIKey: CMXSKKNGQCLKBA-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 511.56, ALogP 4.5, HBA 7, HBD 2, PSA 144.71, QED 0.26
Compound (SMILES): O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccc(F)cc1
InChIKey: SWQMAGHRNVLUOP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.26, ALogP 4.08, HBA 3, HBD 0, PSA 34.89, QED 0.54
Compound (SMILES): COc1ccc(CCNC(=O)Cn2c(=O)cnc3ccccc32)cc1
InChIKey: BPELCIDIWLDDBN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 337.38, ALogP 1.76, HBA 5, HBD 1, PSA 73.22, QED 0.74
Compound (SMILES): COc1ccc(C2=NN(C(C#N)c3ccc(OC)cc3)C(c3ccccc3)C2)cc1
InChIKey: PQOONWXYKHRVJH-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 397.48, ALogP 5.12, HBA 5, HBD 0, PSA 57.85, QED 0.58
Compound (SMILES): CN1CCC(=NNC(=O)c2ccc(N(Cc3ccc(Cl)cc3)S(C)(=O)=O)cc2)CC1
InChIKey: YBVPRIVPIXYCBO-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 448.98, ALogP 3.12, HBA 5, HBD 1, PSA 82.08, QED 0.69
Compound (SMILES): O=C(Cc1cccs1)N1CCCC(c2nc(O)c3nnn(Cc4ccccc4Cl)c3n2)C1
InChIKey: FOVKLWYIDJLBDW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 468.97, ALogP 3.64, HBA 8, HBD 1, PSA 97.03, QED 0.48
Compound (SMILES): CN(C)c1ccc(CNC(=O)[C@@]2(C)C=C[C@@H](Cc3ccccc3)N2C)cc1
InChIKey: VIATVYBFMKBMPA-JTHBVZDNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.5, ALogP 3.24, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CC1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2S1
InChIKey: CVLKDJVNUKISJX-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 370.43, ALogP 3.27, HBA 5, HBD 1, PSA 67.87, QED 0.9