lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1cc(=O)n(Cc2ccccc2C)c2ccccc12
InChIKey: BCQDNIAGKQTITA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 321.38, ALogP 3.53, HBA 4, HBD 0, PSA 48.3, QED 0.69
Compound (SMILES): CCC(CNc1cc(OC)cc2cccnc12)NC1CCCCC1
InChIKey: BQBNRUUEFJVRMO-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.47, ALogP 4.36, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(C)nn(C(C)(C)C)c2OC(=O)C(C)(C)C)cc1
InChIKey: WVUYTKZGHSHWOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 392.52, ALogP 4.04, HBA 6, HBD 0, PSA 78.26, QED 0.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3cccs3)cs2)cc1
InChIKey: OZCWRZJOJLPDDW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ]
Measurement: IC50 = 8643 nM (pChEMBL 5.059999942779541)
Descriptors: MW 393.52, ALogP 3.37, HBA 6, HBD 1, PSA 79.37, QED 0.72
Compound (SMILES): CCOc1ccc2cc(S(=O)(=O)N3CCOCC3)ccc2c1
InChIKey: XFCXJNALGRMUHK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.4, ALogP 2.26, HBA 4, HBD 0, PSA 55.84, QED 0.87
Compound (SMILES): COC(=O)c1c(C)[nH]c(C(=O)/C=C/c2ccccc2)c1C
InChIKey: LZDISYLRJVMMAG-MDZDMXLPSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 283.33, ALogP 3.31, HBA 3, HBD 1, PSA 59.16, QED 0.53
Compound (SMILES): O=C1C(Cl)=C(NC(=O)c2ccccc2)C(=O)C(Cl)=C1NC(=O)c1ccccc1
InChIKey: RCWZGXUWCPFMLD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 415.23, ALogP 2.9, HBA 4, HBD 2, PSA 92.34, QED 0.75
Compound (SMILES): CC(=O)n1c2ccccc2c2c1c1ccccc1n2C
InChIKey: AIZYMMAATPBKQJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.31, ALogP 3.95, HBA 3, HBD 0, PSA 26.93, QED 0.47
Compound (SMILES): Cc1cccc(/C=C2\CCC(=C3SCCCS3)C2=O)c1
InChIKey: PDXBLLPOKFMNIM-SDNWHVSQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.46, ALogP 4.82, HBA 3, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): COc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: KCIUQTBRJROCJT-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 292.34, ALogP 3.16, HBA 5, HBD 1, PSA 59.93, QED 0.78
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1CCCCl
InChIKey: RQPXGDFPIUGKOK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 250.68, ALogP 2.74, HBA 3, HBD 1, PSA 54.37, QED 0.66
Compound (SMILES): CNc1oc(-c2ccccc2)nc1C#N
InChIKey: RPMIUTPEVIZMTL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 199.21, ALogP 2.25, HBA 4, HBD 1, PSA 61.85, QED 0.81
Compound (SMILES): O=C(c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1)N1CCN(Cc2ccccc2)CC1
InChIKey: ZAFOPDMBGZFINZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 460.56, ALogP 3.66, HBA 6, HBD 1, PSA 74.48, QED 0.46
Compound (SMILES): Cc1ccc2c(c1)C(O)(c1c(C)[nH]c3ccccc13)C(=O)N2
InChIKey: HVXXRYOVSSCAAY-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 292.34, ALogP 2.97, HBA 2, HBD 3, PSA 65.12, QED 0.65
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccncc1
InChIKey: ASZXVOGHNNBRPS-AATRIKPKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 258.71, ALogP 3.39, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): O=C(O)C1Nc2c(C(=O)N3CCOCC3)cccc2C2C=CCC12
InChIKey: BAFWMUGYCDOMKF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.37, ALogP 1.7, HBA 4, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: FXFQRHLCDVQUNC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 473.53, ALogP 3.08, HBA 8, HBD 0, PSA 99.44, QED 0.5
Compound (SMILES): CCOC(=O)CSc1nc2ccccc2c(=O)n1CCCCCC(=O)NCc1ccco1
InChIKey: LBWNQMXPCLRBGK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 457.55, ALogP 3.52, HBA 8, HBD 1, PSA 103.43, QED 0.19
Compound (SMILES): COc1ccc(OC)c(C2C(C#N)=C(N)Oc3c2c(C)nn3-c2cccc(Cl)c2)c1
InChIKey: OQYPRBIVSHOBHM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 422.87, ALogP 4.07, HBA 7, HBD 1, PSA 95.32, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NCc2ccccn2)n2ncc(-c3ccccc3)c2n1
InChIKey: JMJYOTIXZUULGK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.46, ALogP 4.7, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): COc1ccccc1NC(=O)c1oc2ccc(C)cc2c1C
InChIKey: CHLOJBCIKVXXHH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 295.34, ALogP 4.31, HBA 3, HBD 1, PSA 51.47, QED 0.78
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JAMBXNGZNZANBX-FUWNPBJGSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 533.61, ALogP 5.72, HBA 2, HBD 3, PSA 73.99, QED 0.2
Compound (SMILES): CCOc1cc(CNc2ccc(N(C)C)cc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: VIQYXKVZEXPLFE-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 478.43, ALogP 4.82, HBA 5, HBD 2, PSA 62.83, QED 0.54
Compound (SMILES): CC1CCN(c2ccc(C(=O)NCCc3ccccc3)cn2)CC1
InChIKey: SGOGXMBPRJTMNR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.44, ALogP 3.29, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=c1c(Cl)c(Cl)cnn1Cc1ccccc1Cl
InChIKey: OCSOJUHXYHYEKJ-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 289.55, ALogP 3.25, HBA 3, HBD 0, PSA 34.89, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)COC(=O)c2ccc3c(c2)C(=O)N(c2cccc4ncccc24)C3=O)cc1C
InChIKey: BJXFVVVZAKOCJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 464.48, ALogP 4.69, HBA 6, HBD 0, PSA 93.64, QED 0.24
Compound (SMILES): Cc1cc(C)n(-c2ccc3cccc(NS(C)(=O)=O)c3n2)n1
InChIKey: YVJYHMAMNYGITG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 316.39, ALogP 2.41, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccc(Cl)cc1
InChIKey: IPQWVKCFKOWFSG-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 379.84, ALogP 4.58, HBA 4, HBD 0, PSA 55.73, QED 0.73
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2N[C@H]1C
InChIKey: RECBNDOXLFOHMR-URGTUCKKSA-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 365.84, ALogP 2.98, HBA 5, HBD 2, PSA 84.66, QED 0.82
Compound (SMILES): COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1
InChIKey: JAXFPZBEYWWXQW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 406.44, ALogP 3.98, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): Cc1cccn2cc(CSc3ccccc3N)nc12
InChIKey: PECWQCZPGPYYJD-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 269.37, ALogP 3.52, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): COc1cccc(C2C(C(=O)C(C)(C)C)N3C=C(C#N)C=CC3C23C(=O)c2ccccc2C3=O)c1OC
InChIKey: UATADZYKUJRVTI-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 496.56, ALogP 4.5, HBA 7, HBD 0, PSA 96.7, QED 0.58
Compound (SMILES): Cc1ccccc1-c1nnc(-c2ccccc2C)o1
InChIKey: PMGVHHSGIQBGCK-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 250.3, ALogP 4.02, HBA 3, HBD 0, PSA 38.92, QED 0.69
Compound (SMILES): O=C1C=CC(=O)N1c1ccc(OC(F)F)cc1
InChIKey: HJLVVPXYRWXDKO-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 239.18, ALogP 1.72, HBA 3, HBD 0, PSA 46.61, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)CCSc2nc(C)cc(C)c2C#N)cc1
InChIKey: ABSLNFJKZQBBAX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.48, ALogP 3.44, HBA 5, HBD 0, PSA 70.82, QED 0.78
Compound (SMILES): Cc1nc(Nc2nc(O)cc(CSc3nc4ccccc4[nH]3)n2)nc2ccccc12
InChIKey: BZICWXZEDPRCOA-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 415.48, ALogP 4.35, HBA 8, HBD 3, PSA 112.5, QED 0.36
Compound (SMILES): COc1cccc(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1
InChIKey: YUUDDSDSKCWRRW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.45, ALogP 4.46, HBA 6, HBD 1, PSA 82.18, QED 0.51
Compound (SMILES): COC(=O)c1sccc1-c1ccc(C(=O)Nc2cccnc2)o1
InChIKey: LDIUORFGWOBQBG-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 328.35, ALogP 3.44, HBA 6, HBD 1, PSA 81.43, QED 0.74
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1
InChIKey: XFNPAIZZSYIWOY-JYRVWZFOSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 287.7, ALogP 3.92, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): Cc1nc(SCC(=O)Nc2ccc(C)c(F)c2)c2oc3ccccc3c2n1
InChIKey: TXABQNWRMRXOQC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.43, ALogP 4.86, HBA 5, HBD 1, PSA 68.02, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C)cc2NC(=O)COc2cc(C)cc3oc(=O)c4c(c23)CCC4)cc1
InChIKey: UZSRYNVWOXCPDV-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 443.5, ALogP 4.41, HBA 6, HBD 1, PSA 86.36, QED 0.46
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2)c2ccccc21
InChIKey: GWRPVMKQEIVDKV-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.51, ALogP 3.09, HBA 4, HBD 0, PSA 74.76, QED 0.66
Compound (SMILES): Fc1ccc(C2CC(c3ccco3)=Nc3ccccc3S2)cc1
InChIKey: KRMRPXXGFMAIAX-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 323.39, ALogP 5.78, HBA 3, HBD 0, PSA 25.5, QED 0.6
Compound (SMILES): CC(C)Sc1nc(N)nc(-c2cccs2)c1C#N
InChIKey: KPHVHDJMBYAUEL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.39, ALogP 3.16, HBA 6, HBD 1, PSA 75.59, QED 0.69
Compound (SMILES): Cc1cc(Nc2ccccc2)c2c([N+](=O)[O-])c(C)cc(C)c2n1
InChIKey: QGVCWLLKDJWQQF-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 307.35, ALogP 4.81, HBA 4, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): C=CCn1cccc(/C=C/C(=O)c2ccc(C(C)(C)C)cc2)c1=S
InChIKey: VCDROWHEFPYWRS-JLHYYAGUSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.49, ALogP 5.6, HBA 3, HBD 0, PSA 22, QED 0.31
Compound (SMILES): COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCc2ccccc21
InChIKey: PXNPETXQSBYPPB-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 442.31, ALogP 4.11, HBA 4, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): C=CCNC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIKey: IVPQDFFJOXYGFM-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 313.22, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)c(C)o1
InChIKey: CVKCEGNTEYRDCP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.42, ALogP 3.16, HBA 6, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): CCC(=O)OCCNc1cc(Sc2nccn2C)c2nonc2c1[N+](=O)[O-]
InChIKey: INGBPGPHKBRDPO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 392.4, ALogP 2.38, HBA 11, HBD 1, PSA 138.21, QED 0.26
Compound (SMILES): O=C1C2=CC[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@@H]2[C@H](O)[C@@H]2O[C@H]12
InChIKey: IFIFAVZMHAIDCM-NQMKFHIASA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 331.37, ALogP 0.58, HBA 5, HBD 1, PSA 87.21, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)c1cnc2sccn2c1=O
InChIKey: JCPIGGMDKYYJBA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.36, ALogP 1.73, HBA 5, HBD 1, PSA 63.47, QED 0.8
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)NC(C)C)c2ccccc2)cc1
InChIKey: HXHRYNDOCAEFMT-HAVVHWLPSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 414.51, ALogP 5.01, HBA 3, HBD 2, PSA 67.43, QED 0.42
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1OC
InChIKey: SKXUBCZIKHHMHG-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) using N-methyldihydronicotinamide as co-substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 307.35, ALogP 4.11, HBA 3, HBD 1, PSA 47.56, QED 0.79
Compound (SMILES): O=C(Nc1ccc(-c2nc3cccnc3s2)cc1)c1ccco1
InChIKey: LAUHYJXIRLADBR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 321.36, ALogP 4.2, HBA 5, HBD 1, PSA 68.02, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c(C)c1
InChIKey: VYMLMGFLDWGKOR-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 416.55, ALogP 5.15, HBA 5, HBD 1, PSA 51.85, QED 0.45
Compound (SMILES): COc1cc(OC)c(-c2c3cc(O)c(=O)cc-3oc3cc(O)c(O)cc23)cc1OC
InChIKey: JUNRINYOIHIGJU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.38, ALogP 3.71, HBA 8, HBD 3, PSA 118.59, QED 0.34
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O
InChIKey: NRUKOCRGYNPUPR-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 91.26 nM (pChEMBL 7.039999961853027)
Descriptors: MW 656.66, ALogP 2.75, HBA 14, HBD 3, PSA 160.83, QED 0.33
Compound (SMILES): O=C(Nc1nc(-c2cc(Cl)sc2Cl)cs1)c1ccccc1
InChIKey: PAXVTQTZQGGPFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.27, ALogP 5.43, HBA 4, HBD 1, PSA 41.99, QED 0.68
Compound (SMILES): O=C1NC(c2ccc(Br)cc2)=N/C1=C/c1ccco1
InChIKey: TXHRCMKCCUUPHC-XYOKQWHBSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 317.14, ALogP 2.96, HBA 3, HBD 1, PSA 54.6, QED 0.87
Compound (SMILES): Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)cc1
InChIKey: PRERTPZNIPPBIT-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 401.88, ALogP 3.66, HBA 5, HBD 1, PSA 89.02, QED 0.66
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCc3nc(C)c(C)cc32)[C@H](CO)O1
InChIKey: ZNDLMMWGIFFBCM-FJTYRZEVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 399.54, ALogP 3.49, HBA 6, HBD 1, PSA 67.18, QED 0.41
Compound (SMILES): CCOC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1
InChIKey: ZUXPMPJPHIJOFZ-NZQKXSOJSA-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 475.55, ALogP 3.75, HBA 8, HBD 1, PSA 145.39, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: FANSIJGTNPAROL-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 366.37, ALogP 3.45, HBA 6, HBD 1, PSA 90.66, QED 0.67
Compound (SMILES): Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1
InChIKey: GYZNQIQZTIPLPF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 288.35, ALogP 2.8, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O
InChIKey: OPECAIAUVAIHJJ-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 12245 nM (pChEMBL 4.909999847412109)
Descriptors: MW 312.37, ALogP 3.38, HBA 4, HBD 2, PSA 61.8, QED 0.91
Compound (SMILES): CCOc1ccc2ncc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c2c1
InChIKey: IQNUHSAHJVXATQ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 363.82, ALogP 3.83, HBA 5, HBD 1, PSA 76.49, QED 0.76
Compound (SMILES): c1ccc2c(c1)ncn2CCCOc1ccc2c(c1)CCC2
InChIKey: NWCOFZGRQWJPBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 292.38, ALogP 3.99, HBA 3, HBD 0, PSA 27.05, QED 0.66
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)cc2)o1
InChIKey: KMQQCLXSEVLCIR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 417.87, ALogP 3.83, HBA 7, HBD 1, PSA 94.32, QED 0.46
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-c3nnc(-c4ccccc4)o3)cc2)cc1
InChIKey: XKUPQMPRXKGODF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.42, ALogP 4.59, HBA 5, HBD 1, PSA 77.25, QED 0.53
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1
InChIKey: GOWGJQIIZCABJB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.32, ALogP 2.18, HBA 5, HBD 2, PSA 88.41, QED 0.67
Compound (SMILES): CS(=O)(=O)Nc1cccc(-c2ccc3ncnc(Nc4ccccc4)c3c2)c1
InChIKey: MIVJHDGDOYNMED-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.47, ALogP 4.41, HBA 5, HBD 2, PSA 83.98, QED 0.53
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1cccs1
InChIKey: JEHCURYVKCPBPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 395.53, ALogP 2.66, HBA 5, HBD 2, PSA 78.51, QED 0.78
Compound (SMILES): O=C(NCc1cccnc1)/C(=C\c1ccc(-c2cccc(Cl)c2)o1)S(=O)(=O)c1ccccc1
InChIKey: BPFNSELFCTXMPT-BUVRLJJBSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 478.96, ALogP 5.13, HBA 5, HBD 1, PSA 89.27, QED 0.37
Compound (SMILES): Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1
InChIKey: NHLONAYRLFLAQD-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.33, ALogP 3.75, HBA 6, HBD 2, PSA 94.04, QED 0.73
Compound (SMILES): COc1ccc(Cc2nnc(S)s2)cc1
InChIKey: DWPUWGPGTLFHST-UHFFFAOYSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 238.34, ALogP 2.43, HBA 5, HBD 1, PSA 35.01, QED 0.83
Compound (SMILES): COc1ccc(-c2ccc(-c3noc(C)n3)c(OC)n2)cc1
InChIKey: UKALPEDGAUNUFW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.31, ALogP 3.12, HBA 6, HBD 0, PSA 70.27, QED 0.74
Compound (SMILES): c1ccc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc1
InChIKey: IYXQDONPMWOHJU-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.26, ALogP 3.13, HBA 5, HBD 0, PSA 57.38, QED 0.71
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc(F)cc3)Cc3nnnn3C3CCCC3)c(O)nc2c1
InChIKey: RESOBKFWBJDVQX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.53, ALogP 4.69, HBA 7, HBD 1, PSA 79.96, QED 0.44
Compound (SMILES): Oc1ccc2c(c1)oc1cc(O)ccc12
InChIKey: CITXJRIERIBQDR-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 200.19, ALogP 3, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): COc1ccc(-n2ncc3c(NCc4ccc5c(c4)OCO5)ncnc32)cc1
InChIKey: CYZBPICWBFWLLL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 375.39, ALogP 3.16, HBA 8, HBD 1, PSA 83.32, QED 0.57
Compound (SMILES): Nc1nc(Nc2cccc(Cl)c2)nc(NCc2ccco2)c1[N+](=O)[O-]
InChIKey: CVTYUSFLTHAYLO-UHFFFAOYSA-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 = 7918 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.76, ALogP 3.57, HBA 8, HBD 3, PSA 132.14, QED 0.45
Compound (SMILES): COc1ccc(-c2nc(C#N)c(N3CCN(c4ccccc4)CC3)o2)cc1
InChIKey: VUZRFPRMNHAOSH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.42, ALogP 3.55, HBA 6, HBD 0, PSA 65.53, QED 0.71
Compound (SMILES): O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)C1c1ccccc1[N+](=O)[O-])c1ccccc1
InChIKey: UIRHLVVFWAYYHY-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 434.83, ALogP 5.03, HBA 5, HBD 1, PSA 100.75, QED 0.34
Compound (SMILES): Cn1c2ccccc2c2c(C(=O)O)cn(C3CCCC3)c(=O)c21
InChIKey: QKNAQUQJZJIRNX-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 310.35, ALogP 3.31, HBA 4, HBD 1, PSA 64.23, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)N1CCc2ccccc21
InChIKey: RIAYZJVKRQJSBF-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 238.29, ALogP 3.28, HBA 1, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: FSRFBCKEXSDAJP-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 339.37, ALogP 3.63, HBA 6, HBD 0, PSA 73.31, QED 0.53
Compound (SMILES): COc1ccc(-c2c(Oc3cccc(C)c3)c3ccc(OC)cc3[s+]2[O-])cc1
InChIKey: VCLMFABCCMMMHP-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 392.48, ALogP 6.35, HBA 4, HBD 0, PSA 50.75, QED 0.37
Compound (SMILES): COc1ccc(OC)c(NC(=O)COC(=O)c2cc3c(s2)CCC3)c1
InChIKey: UFLBSPDMFHIDTP-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.42, ALogP 3.05, HBA 6, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIKey: IGZOETULBZWTBX-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.3, ALogP 3.8, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCc2nc(-c3ccccc3F)oc2C)CC1
InChIKey: KXFQCNGZZHQGDR-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 421.49, ALogP 3.32, HBA 6, HBD 0, PSA 75.88, QED 0.71
Compound (SMILES): COc1cc(/C=C2\SC(=O)N(c3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIKey: GABHEEZRVXPIJO-ZSOIEALJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.8, ALogP 4.2, HBA 7, HBD 1, PSA 109.98, QED 0.46