lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)Cc1c(C)nc2cc(-c3ccc(C)cc3)nn2c1O
InChIKey: RPUPDUJVUKDQTI-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.37, ALogP 2.82, HBA 6, HBD 1, PSA 76.72, QED 0.75
Compound (SMILES): COc1ccccc1Oc1nc(-c2ccccc2)cc(C)c1S(C)(=O)=O
InChIKey: SWZODCNDDZTFCQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.44, ALogP 4.26, HBA 5, HBD 0, PSA 65.49, QED 0.67
Compound (SMILES): Cc1ccc(Nc2nc(CSc3nnc(-c4ccccc4C)n3C)cs2)cc1
InChIKey: VDWIGFDXDXDOMU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 407.57, ALogP 5.59, HBA 7, HBD 1, PSA 55.63, QED 0.42
Compound (SMILES): Cc1ccc2c(C)ccc(O)c2n1
InChIKey: GQUFSGXAEOXQJC-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 173.21, ALogP 2.56, HBA 2, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): CN(CCCC1CCCC1)C(=O)CCc1nnc(-c2ccccc2)o1
InChIKey: MQYDSPYKLDOSPB-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.46, ALogP 4.1, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): O=C(CCSc1ccccc1)Nc1nc2c(s1)CCCC2
InChIKey: MBTSMXJHGXMQRC-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 318.47, ALogP 4.14, HBA 4, HBD 1, PSA 41.99, QED 0.84
Compound (SMILES): CCc1ccc(-c2cn3nc(C)c(C)nc3n2)cc1
InChIKey: YBOMSOYDNVKDBA-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 252.32, ALogP 2.97, HBA 4, HBD 0, PSA 43.08, QED 0.7
Compound (SMILES): Cc1cc2nc(CCN3CCOCC3)n(S(=O)(=O)c3ccc(C(C)(C)C)cc3)c2cc1C
InChIKey: BMQZVVNWOMHPAM-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 455.62, ALogP 4.06, HBA 6, HBD 0, PSA 64.43, QED 0.58
Compound (SMILES): CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C
InChIKey: CZJXTXKFZSIAGZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.39, ALogP 3.28, HBA 4, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): CCCN(CCC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
InChIKey: SREITWSGXSNLBY-UHFFFAOYSA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.49, ALogP 4.23, HBA 5, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): CC1=C(C)CC(C(=O)NCCc2ccccc2)C(C(=O)O)C1
InChIKey: JSSJOPLRIITHQE-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 1403 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.39, ALogP 2.79, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): Cc1ccc(N(CC(=O)NC(C)(C)C)C(=O)C[S+]([O-])CC(=O)Nc2ccc(F)cc2)cc1
InChIKey: VPARCDQQAQRNAS-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 2.77, HBA 4, HBD 2, PSA 101.57, QED 0.59
Compound (SMILES): CCCCCn1c(SCC#N)nc2cc(C(=O)NCC3CCCO3)ccc2c1=O
InChIKey: RRDNWMGCGVUOSV-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 414.53, ALogP 3.11, HBA 7, HBD 1, PSA 97.01, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)nc(-c3ccc(NC(C)=O)cc3)n2)cc1
InChIKey: XHHFJENFHGZGSJ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 479.54, ALogP 5.35, HBA 5, HBD 3, PSA 113.08, QED 0.34
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1
InChIKey: JIOKYSCECFYDKL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 443.89, ALogP 5.57, HBA 6, HBD 1, PSA 85.32, QED 0.39
Compound (SMILES): CCOc1cc(/C=C(\C#N)c2nc(-c3cccs3)c(NC(C)=O)s2)ccc1O
InChIKey: ZITLAWHNEGZRAG-NTEUORMPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 5, HBA 7, HBD 2, PSA 95.24, QED 0.56
Compound (SMILES): CCOC(=O)c1cc(C(=O)c2cc(F)ccc2O)coc1=N
InChIKey: BZYRDOZLLGWMEW-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 305.26, ALogP 2.01, HBA 6, HBD 2, PSA 100.59, QED 0.66
Compound (SMILES): Cc1cc(NC(=O)Cc2ccccc2)c2ccccc2n1
InChIKey: JQTXPKJQHBHFPF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 276.34, ALogP 3.72, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1cccc(N(C(=O)c2snc(C(N)=O)c2N)C(C)C(=O)NCC2CCCO2)c1
InChIKey: XFTHKQFQGUFWMT-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 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.52, ALogP 1.46, HBA 7, HBD 3, PSA 140.64, QED 0.61
Compound (SMILES): ClC1=C(Cl)C(Cl)=C(Cl)C1=C/C=C/c1ccccc1
InChIKey: RKERNVBCOIOPFR-QPJJXVBHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.03, ALogP 6.02, HBA 0, HBD 0, PSA 0, QED 0.63
Compound (SMILES): C#CCSc1nccc(-c2nn(-c3ccc(C)cc3)ccc2=O)n1
InChIKey: NGQKVRMZOGAQOP-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 334.4, ALogP 2.72, HBA 6, HBD 0, PSA 60.67, QED 0.42
Compound (SMILES): COC(=O)c1cc(NC(=O)CC2C(=O)NCCN2C(=O)c2ccccc2)cc(C(=O)OC)c1
InChIKey: DXZCEUADEZEFOT-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 453.45, ALogP 1.23, HBA 7, HBD 2, PSA 131.11, QED 0.63
Compound (SMILES): CCOc1ccc(/C=C2\SC(=S)N(NS(=O)(=O)c3ccccc3)C2=O)cc1OC
InChIKey: BVLARPITRQMIEZ-ATVHPVEESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 450.56, ALogP 3.19, HBA 7, HBD 1, PSA 84.94, QED 0.51
Compound (SMILES): C=C(Br)Cn1c(CC(C)C)nc2ccccc21
InChIKey: WBCDCCCAKSEIBJ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.21, ALogP 4.14, HBA 2, HBD 0, PSA 17.82, QED 0.83
Compound (SMILES): CC1CCC2(CC1)C(=Nc1cccc(Cl)c1)N=C(S)N2CC#N
InChIKey: ANFJHWXPFQOHQT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.89, ALogP 4.44, HBA 3, HBD 1, PSA 51.75, QED 0.64
Compound (SMILES): COc1cc2c(cc1NC(=O)COC(=O)C(CCSC)NC(=O)c1ccccc1Cl)oc1ccccc12
InChIKey: DDDZREKVVUYYAB-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 541.03, ALogP 5.28, HBA 7, HBD 2, PSA 106.87, QED 0.26
Compound (SMILES): CCCSc1nnc(C)c(/C=C/Nc2ccc(F)cc2)n1
InChIKey: AKEBCIZZGFGLMC-CMDGGOBGSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 304.39, ALogP 3.9, HBA 5, HBD 1, PSA 50.7, QED 0.82
Compound (SMILES): COc1ccc(N2CCN(Cc3cc4c(cc3O)CCC4)CC2)cc1
InChIKey: DQCQUKZQVRZXPQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 338.45, ALogP 3.21, HBA 4, HBD 1, PSA 35.94, QED 0.93
Compound (SMILES): CN1C(=O)CSc2ccc(NC(=O)N3CCN(c4ccccn4)CC3)cc21
InChIKey: QKSJEFDBYRNZMX-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.48, ALogP 2.5, HBA 5, HBD 1, PSA 68.78, QED 0.86
Compound (SMILES): CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12
InChIKey: RARZFUFPUFBUEE-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 261.32, ALogP 2.43, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Cl)cc2Cl)o1
InChIKey: JDZKHMFWSIVDHP-AWEZNQCLSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 430.36, ALogP 5.74, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): Cc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: KCBOUHQOBPIIQM-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 548.73, ALogP 4.95, HBA 6, HBD 0, PSA 73.82, QED 0.31
Compound (SMILES): COc1ccc(C2NC(=O)c3ccccc3O2)c(OC)c1OC
InChIKey: VWABRPAMTFPUBM-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 315.33, ALogP 2.53, HBA 5, HBD 1, PSA 66.02, QED 0.94
Compound (SMILES): COc1cc2c(C(=O)N3CCN(C)CC3)c(C)n(-c3ccccc3)c2cc1Br
InChIKey: GPHCWIIXKAALBS-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.36, ALogP 4.1, HBA 4, HBD 0, PSA 37.71, QED 0.61
Compound (SMILES): Cc1ccc(CNCCCSc2nc(C)cc(C)n2)cc1.Cl
InChIKey: OOGASYRDPUVTKA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.46, ALogP 3.67, HBA 4, HBD 1, PSA 37.81, QED 0.48
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIKey: BFNOZDAIYYYRGE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 482.37, ALogP 5.65, HBA 5, HBD 4, PSA 102.75, QED 0.26
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=C/[N+](=O)[O-])c1
InChIKey: CYNCWVWKWZDOOE-SOFGYWHQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 258.23, ALogP 2.42, HBA 4, HBD 1, PSA 85.37, QED 0.67
Compound (SMILES): Cc1nc2ccc3nc(NC(=O)C4COc5ccccc5O4)sc3c2s1
InChIKey: JWOVQAXAQISGEQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.45, ALogP 3.99, HBA 7, HBD 1, PSA 73.34, QED 0.57
Compound (SMILES): O=C1CSC(c2ccc(Cl)cc2)N1C1CCCCC1
InChIKey: NHCMLVSPHCXULO-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.84, ALogP 4.25, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccccc2)cc1
InChIKey: RWYJNVFPDNEYTI-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 298.34, ALogP 3.19, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccccn1
InChIKey: UUAUWASBALYUFD-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 346.41, ALogP 3.62, HBA 6, HBD 1, PSA 67.77, QED 0.56
Compound (SMILES): Cc1ccc(NC(NC(=O)c2cccs2)C(Cl)(Cl)Cl)cc1C
InChIKey: PHUNHSXROCDOLH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 377.72, ALogP 4.9, HBA 3, HBD 2, PSA 41.13, QED 0.59
Compound (SMILES): COc1ccccc1/C=C1\SC(=O)N(CCC(=O)NNC(=O)c2ccccc2Cl)C1=O
InChIKey: WMCUTWXBQLZYQB-ATVHPVEESA-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 459.91, ALogP 3.24, HBA 6, HBD 2, PSA 104.81, QED 0.51
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCc3ccccc3OC)c(C)o2)c1
InChIKey: LFVCBJWVDBDXMU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 444.51, ALogP 2.9, HBA 7, HBD 1, PSA 107.73, QED 0.54
Compound (SMILES): CN(C)c1ccc(C(O)P(=O)(OC2CCCCC2)OC2CCCCC2)cc1
InChIKey: BJUMEVUJYVPYFR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 395.48, ALogP 5.64, HBA 5, HBD 1, PSA 59, QED 0.61
Compound (SMILES): Cc1ccccc1NC(=O)CN1C(=O)C2C3CC(C(Br)C3Br)C2C1=O
InChIKey: GDYYNPPSNRQWIC-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 470.16, ALogP 2.71, HBA 3, HBD 1, PSA 66.48, QED 0.55
Compound (SMILES): COc1ccc(-n2c(COc3cccc4ccccc34)nnc2SCC(=O)NCc2ccco2)cc1
InChIKey: DDOQJGWQUBNRFI-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 500.58, ALogP 5.01, HBA 8, HBD 1, PSA 91.41, QED 0.27
Compound (SMILES): CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)CC1
InChIKey: JJZKDKYUXKPIGW-KAMYIIQDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 375.38, ALogP 1.02, HBA 7, HBD 1, PSA 109.16, QED 0.46
Compound (SMILES): Cc1cc(C)c(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: QPOXZNROHDZDPC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.3, ALogP 3.15, HBA 6, HBD 0, PSA 99.65, QED 0.36
Compound (SMILES): COc1ccccc1C1CC(c2c(O)nc3ccc(Cl)cc3c2-c2ccccc2)=NN1S(C)(=O)=O
InChIKey: HMQDJIYNQXROAK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 508, ALogP 5.38, HBA 6, HBD 1, PSA 92.09, QED 0.39
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)NN)cc1
InChIKey: LZQWXZYLGVCOMB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 272.3, ALogP 1.88, HBA 4, HBD 2, PSA 73.58, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(CCC(=O)Nc3ccc(CC#N)cc3)nc3cccnc32)cc1
InChIKey: DCCOTQBSMQHMLU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.49, ALogP 4.13, HBA 6, HBD 1, PSA 92.83, QED 0.46
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)NC1=S
InChIKey: RURFWHSQOKQUIO-POHAHGRESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 290.34, ALogP 1.88, HBA 4, HBD 1, PSA 50.8, QED 0.68
Compound (SMILES): O=C(CCCCCNC(=O)c1ccccc1Br)N=Nc1c(O)[nH]c2ccccc12
InChIKey: OCGQFULLLOHETK-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 457.33, ALogP 5.24, HBA 4, HBD 3, PSA 106.91, QED 0.32
Compound (SMILES): CC1(C)Cc2c(sc(NC(=O)c3ccc4ncsc4c3)c2C(N)=O)C(C)(C)N1
InChIKey: KJEBJPRPPXAEJW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 414.56, ALogP 3.87, HBA 6, HBD 3, PSA 97.11, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C(=O)c2ccncc2)c2ccc(OC(=O)c3ccncc3)c3ccccc23)c(C)c1
InChIKey: UNYNIYOFKWPUAO-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 537.6, ALogP 5.5, HBA 7, HBD 0, PSA 106.53, QED 0.21
Compound (SMILES): CN(C(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1)c1ccccc1
InChIKey: POPMMLJGRKTSRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.28, ALogP 5.85, HBA 2, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): CCOc1cccc(Nc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)c1
InChIKey: VJDKUAUBHQAHBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 393.44, ALogP 3.63, HBA 7, HBD 1, PSA 74.61, QED 0.69
Compound (SMILES): CCc1ccc(N/C(SCc2cccc(F)c2)=C(/C#N)C(=O)NCc2ccco2)cc1
InChIKey: YAQGJMXVHVUBCI-ZNTNEXAZSA-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 435.52, ALogP 5.38, HBA 5, HBD 2, PSA 78.06, QED 0.35
Compound (SMILES): O=C(O)[C@@H]1CCCC[C@@H]1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O
InChIKey: LNENLABLFGGAFF-UGGDCYSXSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 kelch domain (unknown origin) by competitive SPR assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 446.5, ALogP 3.3, HBA 4, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)F)nn1CC(=O)NN=C(S)Nc1cccc(Cl)c1
InChIKey: MQTJXUOOBRWGQV-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 391.81, ALogP 3.29, HBA 4, HBD 3, PSA 71.31, QED 0.32
Compound (SMILES): CCOc1ccccc1NC(=O)CC1Nc2cc(C)c(C)cc2NC1=O
InChIKey: WHOPFZNAAPQNSZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.42, ALogP 3.46, HBA 4, HBD 3, PSA 79.46, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)CC2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCc2cccs2)cc1
InChIKey: JKUBZRSZNJTAAA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 479.56, ALogP 4.17, HBA 6, HBD 1, PSA 88.18, QED 0.47
Compound (SMILES): Clc1ccc(C2=Nn3c(Cn4nnc5ccccc54)nnc3SC2)cc1
InChIKey: SQKKHDIYOVVSHP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 381.85, ALogP 3.08, HBA 8, HBD 0, PSA 73.78, QED 0.54
Compound (SMILES): CCN(CC)CCOC(=O)c1c(C)n(C)c2ccc(OC)cc12.Cl
InChIKey: XQUDPSVEYAEJQD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.42, ALogP 2.99, HBA 5, HBD 0, PSA 43.7, QED 0.74
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1
InChIKey: DENJRKKPNKSZDF-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 430.51, ALogP 3.79, HBA 6, HBD 1, PSA 76.46, QED 0.68
Compound (SMILES): CC(=O)Nc1n[nH]c(SCc2cccc3ccccc23)n1
InChIKey: RLINZLNCPQHPID-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 298.37, ALogP 3.21, HBA 4, HBD 2, PSA 70.67, QED 0.73
Compound (SMILES): CCOC(=O)CC(=O)CSc1nnc(Cn2c(=O)sc3ccccc32)n1C
InChIKey: YZGTYKUVWBFJPO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.49, ALogP 1.85, HBA 10, HBD 0, PSA 96.08, QED 0.32
Compound (SMILES): OCCOCCOCCn1c2ccccc2c2ccccc21
InChIKey: XTWVPNCNMJHROX-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 299.37, ALogP 2.82, HBA 4, HBD 1, PSA 43.62, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccccc2)cc1
InChIKey: KPAOZYBCMBTMGZ-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 334.4, ALogP 1.95, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): COc1ccc(OCCCC(=O)NCCc2ccc(OC)c(OC)c2)cc1
InChIKey: TYIOIDPBHVDCSO-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 373.45, ALogP 3.23, HBA 5, HBD 1, PSA 66.02, QED 0.61
Compound (SMILES): CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1
InChIKey: VXINZSUGKXKAJC-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 309.37, ALogP 2.39, HBA 4, HBD 1, PSA 65.79, QED 0.95
Compound (SMILES): COc1cc(=O)n(C)c2cc(N(C)C)ccc12
InChIKey: QDMMJNKNTHFMOY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 232.28, ALogP 1.61, HBA 4, HBD 0, PSA 34.47, QED 0.79
Compound (SMILES): Fc1ccc(N2CCN(c3[nH]cnc4ncnc3-4)CC2)cc1
InChIKey: MBRQCVJHJOVNLO-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection (Protease release). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.32, ALogP 1.77, HBA 5, HBD 1, PSA 60.94, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)cc1C
InChIKey: URIROAQMAVLOFD-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 382.44, ALogP -0.12, HBA 6, HBD 2, PSA 118.64, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIKey: QXPBFAWSJHPGMS-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.42, ALogP 2.71, HBA 7, HBD 1, PSA 81.93, QED 0.68
Compound (SMILES): Cn1c(COc2ccccc2Br)nc2ccccc21
InChIKey: QABNJSHJWGNXLD-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 317.19, ALogP 3.91, HBA 3, HBD 0, PSA 27.05, QED 0.73
Compound (SMILES): Cc1ccc(NCc2ccc(O)c3ncccc23)cc1C
InChIKey: BSKWSEQIEROUHM-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.36, ALogP 4.17, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): CCOC(=O)NC(=O)CSc1nc(C)cc(C)c1C#N
InChIKey: UWKDYAQABYPMTM-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 293.35, ALogP 1.93, HBA 6, HBD 1, PSA 92.08, QED 0.85
Compound (SMILES): Cn1c(=O)c2nc(CN(Cc3ccccc3)Cc3ccccc3)[nH]c2n(C)c1=O
InChIKey: RWMBUUVPVLVNSN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 389.46, ALogP 2.16, HBA 6, HBD 1, PSA 75.92, QED 0.55
Compound (SMILES): COc1cccc(C2C(C#N)=C(N)OC(C(C)(C)C)=C2C#N)c1
InChIKey: VPYUBIJVCMHBKG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 309.37, ALogP 3.33, HBA 5, HBD 1, PSA 92.06, QED 0.9
Compound (SMILES): O=C1/C(=C\Nc2ccc(Cl)cc2)CCN1c1ncccn1
InChIKey: IKAZGXGHKFOFAH-KHPPLWFESA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 300.75, ALogP 2.86, HBA 4, HBD 1, PSA 58.12, QED 0.89
Compound (SMILES): CSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: RNISQKYAJCJDHF-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6958 nM (pChEMBL 5.159999847412109)
Descriptors: MW 237.24, ALogP 2.37, HBA 6, HBD 0, PSA 82.06, QED 0.46
Compound (SMILES): Cc1cccc(-n2c(SCC(=O)Nc3nonc3C)nnc2-c2ccoc2C)c1
InChIKey: FCJIWEWHSNXVAJ-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 410.46, ALogP 3.57, HBA 9, HBD 1, PSA 111.87, QED 0.48
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(O)cc1
InChIKey: HRDUFPJAENQUSW-YBFXNURJSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.41, ALogP 3.05, HBA 6, HBD 2, PSA 104.78, QED 0.51
Compound (SMILES): Br.CCN(CC)S(=O)(=O)c1cccc(-c2nc3n(n2)Cc2ccccc2-3)c1
InChIKey: GTNCCCIARFXAPZ-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 368.46, ALogP 3, HBA 5, HBD 0, PSA 68.09, QED 0.54