lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCc2cccs2)CC1
InChIKey: JWFGVJBFSHPZFJ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 429.97, ALogP 4.89, HBA 5, HBD 1, PSA 58.37, QED 0.61
Compound (SMILES): Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)cs1
InChIKey: POCZFCNKSNMGGC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 278.4, ALogP 3.64, HBA 4, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): COc1ccc(-c2nnc(SCc3c(C)noc3C)o2)cc1
InChIKey: PWCMECKTTMAUHR-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 317.37, ALogP 3.64, HBA 7, HBD 0, PSA 74.18, QED 0.66
Compound (SMILES): Cc1nc2nc(SCC(=O)NCc3ccco3)nn2c(C)c1Cc1c(F)cccc1Cl
InChIKey: LTMWABOXLBUJIO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 459.93, ALogP 4.13, HBA 7, HBD 1, PSA 85.32, QED 0.42
Compound (SMILES): CCCCC(=O)C1=C(Nc2ccc(OC)cc2)CC(C)(C)CC1=O
InChIKey: MTFYMGMSDNRXHN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.44, ALogP 4.51, HBA 4, HBD 1, PSA 55.4, QED 0.75
Compound (SMILES): CCC1=Nc2ccccc2N=C2CCCC(O)=C12.Cl
InChIKey: SYSBFVDSXVWHBS-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.31, ALogP 4.25, HBA 3, HBD 1, PSA 44.95, QED 0.78
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Cc2ccc(Cl)cc2)c(O)n1
InChIKey: GQIBOJVYQDEUDJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.79, ALogP 3.03, HBA 4, HBD 1, PSA 67.26, QED 0.95
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccncc1
InChIKey: KUTIFNBACLPZKL-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 220.32, ALogP 3.24, HBA 2, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)N1CCOCC1
InChIKey: IIXUJTJIRJQLGE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.91, ALogP 2.93, HBA 7, HBD 0, PSA 73.14, QED 0.6
Compound (SMILES): O=C(Cc1ccccc1)N1CCN(Cc2c[nH]c3ccccc23)CC1
InChIKey: KBILALRXGGVNQR-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 333.44, ALogP 3.05, HBA 2, HBD 1, PSA 39.34, QED 0.8
Compound (SMILES): CC(C)c1ccc(N2C(=O)CSC23C(=O)N2CCCc4cccc3c42)cc1
InChIKey: AKVHOLZGKSYNKZ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.5, ALogP 4.04, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): COc1ccc(C2=NN(Cc3c(F)cccc3Cl)C(=O)CC2)cc1
InChIKey: XTGXMOYENLYLTA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.79, ALogP 4.01, HBA 3, HBD 0, PSA 41.9, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(/C=C/C(=O)N2CCOCC2)cc1
InChIKey: XABDOZJHSHZYRJ-RMKNXTFCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 273.38, ALogP 2.86, HBA 2, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): COCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C
InChIKey: YSNPVESHMZGIBI-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 319.43, ALogP 3.08, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CCCOc1[nH]cnc2c3ccccc3nc1-2
InChIKey: USDZRWGLZCOUBT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 19603.99 nM (pChEMBL 4.710000038146973)
Descriptors: MW 227.27, ALogP 2.85, HBA 3, HBD 1, PSA 50.8, QED 0.75
Compound (SMILES): Cl.c1ccc(CCNCc2cccnc2)cc1
InChIKey: WTROJZJURULLHY-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 212.3, ALogP 2.41, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): Cn1nc(C(F)(F)F)c2cc(-c3nnc(-c4ccccc4)o3)sc21
InChIKey: OBERJAXTQMFJBZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.33, ALogP 4.37, HBA 6, HBD 0, PSA 56.74, QED 0.54
Compound (SMILES): Cc1scc(C(=O)NNC(S)=NC(C)c2ccccc2)c1C
InChIKey: PVVIPBBIOQSCIW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 333.48, ALogP 3.65, HBA 3, HBD 3, PSA 53.49, QED 0.35
Compound (SMILES): CCOc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1
InChIKey: RAOIXTUCEXXDNV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.4, ALogP 4.1, HBA 4, HBD 1, PSA 39.08, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)COC(=O)Cc2ccc(Br)cc2)cc1
InChIKey: PNUHLXPQHNTSRF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.22, ALogP 3.18, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): O=C(c1ccc2c(c1)nc(S)n1c3ccccc3nc21)N1CCN(c2ncccn2)CC1
InChIKey: AXOHTWFLRFHYPE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 441.52, ALogP 3.08, HBA 8, HBD 1, PSA 79.52, QED 0.34
Compound (SMILES): CCOC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccccc2)C1
InChIKey: ZJTHQHZLDUNQPY-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 352.39, ALogP 2.85, HBA 4, HBD 1, PSA 75.71, QED 0.84
Compound (SMILES): O=C(O)c1cccc(Nc2ncnc3sccc23)c1
InChIKey: ZAOZRAIOCHJFLT-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.3, ALogP 3.13, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C
InChIKey: ZYHXODGVYNPUDT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 512.55, ALogP 1.19, HBA 10, HBD 2, PSA 146.32, QED 0.38
Compound (SMILES): Brc1ccc(OCCOCCN2CCOCC2)cc1
InChIKey: KDZZYOFGDVYKIG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.22, ALogP 2.18, HBA 4, HBD 0, PSA 30.93, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2)c2c(n(C)c(=O)n(C)c2=O)N1
InChIKey: GATXQKYFVDXRQW-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 416.48, ALogP 2.86, HBA 6, HBD 2, PSA 85.13, QED 0.69
Compound (SMILES): O=C(/C=C/c1ccccc1)Nc1nc[nH]n1
InChIKey: OAPVXZHRUDYPCY-VOTSOKGWSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 214.23, ALogP 1.46, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): COc1ccc2c(Cl)c(C(=O)NN3CCN(C)CC3)sc2c1
InChIKey: NJGFDHQBEXHXPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 339.85, ALogP 2.46, HBA 5, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): CCOc1ccc(NC(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIKey: FBOBPPOEBAMWII-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 382.49, ALogP 4.05, HBA 5, HBD 1, PSA 57.7, QED 0.74
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12
InChIKey: HEQPTNCKEOSHII-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 445.47, ALogP 4.49, HBA 5, HBD 1, PSA 61.36, QED 0.5
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cn(CCC(=O)O)nc3-c3ccccc3)C2)cc1
InChIKey: FHWVFLUAZIPTFQ-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 466.54, ALogP 5.39, HBA 6, HBD 1, PSA 79.95, QED 0.38
Compound (SMILES): CC(=O)Cn1ncc(N2CCOCC2)cc1=O
InChIKey: ASJJWTJZYZKYQC-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 237.26, ALogP -0.33, HBA 6, HBD 0, PSA 64.43, QED 0.72
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: RRVUAYDJCBVDBG-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 517.57, ALogP 4.14, HBA 4, HBD 1, PSA 69.72, QED 0.51
Compound (SMILES): CCC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N1C(=O)c2ccccc2C1=O
InChIKey: BTTVGNQXPSRIBQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 421.45, ALogP 2.17, HBA 5, HBD 1, PSA 96.02, QED 0.75
Compound (SMILES): O=c1cc(-c2ccccc2)nc2n1Cc1ccccc1-2
InChIKey: QGYKUCMSHKXQNQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 260.3, ALogP 2.94, HBA 3, HBD 0, PSA 34.89, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)C(=O)CC(=O)c1cccc(OC)c1
InChIKey: CDQUMDCAQPZUSI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 341.36, ALogP 2.87, HBA 5, HBD 1, PSA 81.7, QED 0.45
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)/C(=C/c1ccco1)NC(=O)c1cccc(Br)c1
InChIKey: SPOMNDOMLXHURU-RGEXLXHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 483.32, ALogP 3.63, HBA 4, HBD 3, PSA 108.64, QED 0.42
Compound (SMILES): Cl.N=c1sccn1CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: VDDULJWQNAOHJW-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 382.47, ALogP 0.69, HBA 7, HBD 2, PSA 104.49, QED 0.79
Compound (SMILES): Cc1c(Cl)cccc1N=C(S)NN1CCOCC1
InChIKey: CAMGJZXHSJIUGB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 285.8, ALogP 2.4, HBA 3, HBD 2, PSA 36.86, QED 0.5
Compound (SMILES): O=C(COC(=O)c1ccccc1)NCc1cccs1
InChIKey: BRANSSMRCYMVFX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.33, ALogP 2.22, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): O=C(Nc1cccc2c1C(=O)NC2=O)c1cccnc1Cl
InChIKey: VSKXESHQUZKVRT-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 301.69, ALogP 1.87, HBA 4, HBD 2, PSA 88.16, QED 0.65
Compound (SMILES): c1ccc2nc(-c3nc4ccccc4o3)ccc2c1
InChIKey: LEYACHSFIUEDPZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 246.27, ALogP 4.04, HBA 3, HBD 0, PSA 38.92, QED 0.51
Compound (SMILES): O=C(O)c1cc2[nH]c3c(c2cc1Cl)CCCC3
InChIKey: QPXAEUZWZDSOOF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 249.7, ALogP 3.4, HBA 1, HBD 2, PSA 53.09, QED 0.81
Compound (SMILES): COc1ccc(C(=O)OC(C(=O)c2ccc(C)cc2)c2ccccc2)cc1
InChIKey: HAGSZGQKQLQBJZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.41, ALogP 4.78, HBA 4, HBD 0, PSA 52.6, QED 0.47
Compound (SMILES): COc1ccc(OC)c(N(CC(=O)N2CCCC2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1
InChIKey: SCLQUZWOYNQPFQ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 464.54, ALogP 2.54, HBA 7, HBD 0, PSA 94.61, QED 0.56
Compound (SMILES): O=C(N1CCOCC1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1
InChIKey: RIUAUUUBLADUJT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 491.57, ALogP 1.39, HBA 8, HBD 0, PSA 118.31, QED 0.63
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2nc(SCC(=O)NCc3ccco3)nn2c1C
InChIKey: WJHYUHRDEXEFGJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.53, ALogP 3.64, HBA 7, HBD 1, PSA 85.32, QED 0.46
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: WDDJINPIULOHAI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 526.58, ALogP 1.3, HBA 10, HBD 1, PSA 137.53, QED 0.37
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)NCCSc2ccccc2)cc1
InChIKey: WQKRIXHHXIRBNI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.49, ALogP 2.97, HBA 4, HBD 2, PSA 75.27, QED 0.56
Compound (SMILES): CC1=NOC(=O)/C1=C\c1ccc(-c2ccc(Br)cc2C(=O)O)o1
InChIKey: SNLIHVVKCAQEBS-GHXNOFRVSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 376.16, ALogP 3.72, HBA 5, HBD 1, PSA 89.1, QED 0.65
Compound (SMILES): CC1(C)CC(NC(=O)c2ccccn2)CC(C)(C)N1O.Cl
InChIKey: MGFWYTRQOPYEEF-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 277.37, ALogP 2.22, HBA 4, HBD 2, PSA 65.46, QED 0.87
Compound (SMILES): Cc1nn2c(NC(C)C)c3c(nc2c1-c1ccccc1)CCC3
InChIKey: FTKGGDDYJKDDDL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 306.41, ALogP 4.01, HBA 4, HBD 1, PSA 42.22, QED 0.79
Compound (SMILES): CCOc1cc(C(=O)Nc2nnc(C)s2)cc(OCC)c1OCC
InChIKey: COYVXKSOAQHVGN-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 351.43, ALogP 3.29, HBA 7, HBD 1, PSA 82.57, QED 0.79
Compound (SMILES): COC(=O)c1ccc(CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)o1
InChIKey: MSOUUWRCKPFBPQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK3 beta Activity Measured in Biochemical System Using Microfluidics - 2046-10_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 384.39, ALogP 3.6, HBA 8, HBD 0, PSA 82.52, QED 0.38
Compound (SMILES): CP(=O)(Nc1ccccc1F)Oc1ccccc1
InChIKey: GWFQQRILEFWHLT-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 265.22, ALogP 4.14, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCC1CCOCC1
InChIKey: QPMXPAPFFUJPCI-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 417.55, ALogP 2.05, HBA 5, HBD 1, PSA 71.11, QED 0.67
Compound (SMILES): Cc1csc2ncc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n12
InChIKey: DGTXZSGDSJDFAD-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 343.36, ALogP 1.72, HBA 7, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1cc(SCc2ccc(Cl)c(Cl)c2)nc(O)n1
InChIKey: AKTSYEXFYBXWKB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.2, ALogP 4.09, HBA 4, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccco1
InChIKey: HKIJUINRBSXBCJ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.49, ALogP 4.36, HBA 5, HBD 2, PSA 67.16, QED 0.5
Compound (SMILES): COc1ccccc1CNC(=O)c1ccc(Br)o1
InChIKey: GWMWOXZHEHPRGN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 310.15, ALogP 2.98, HBA 3, HBD 1, PSA 51.47, QED 0.94
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=S)NC(=O)/C=C/c4ccco4)cc3n2)cc1
InChIKey: PIACARLBZQHJRZ-PKNBQFBNSA-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 403.47, ALogP 3.85, HBA 6, HBD 2, PSA 84.98, QED 0.4
Compound (SMILES): Cl.O=C(CN1CCN(Cc2ccccc2)CC1)N1CCCCCC1
InChIKey: DVPHGVJJWGDUFU-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 315.46, ALogP 2.21, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O
InChIKey: UDCNDFMYRPWAQZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 400.52, ALogP 2.49, HBA 5, HBD 2, PSA 87.2, QED 0.63
Compound (SMILES): CCC(CC)c1nnc(NC(=O)CS(=O)(=O)c2ccccc2)s1
InChIKey: VLIOAFGJRAPWLU-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 353.47, ALogP 2.85, HBA 6, HBD 1, PSA 89.02, QED 0.83
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2cc(OCC)c(OCC)c(OCC)c2)CC1
InChIKey: IIXVKCUKBFAZML-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 393.48, ALogP 3.3, HBA 6, HBD 0, PSA 74.3, QED 0.6
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)OCc2ccccc2)c1
InChIKey: BXJFIQZLSQHTEH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 392.48, ALogP 3.47, HBA 5, HBD 1, PSA 84.94, QED 0.74
Compound (SMILES): O=S(=O)(NCCCc1ccccc1)c1ccc(Cl)cc1
InChIKey: AUDNNKSUIHOIDI-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.82, ALogP 3.25, HBA 2, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): Cc1sc(NC(=O)Nc2ccccc2)c(C(N)=O)c1C
InChIKey: MWIROVVCDJHCQY-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 289.36, ALogP 3.11, HBA 3, HBD 3, PSA 84.22, QED 0.81
Compound (SMILES): Cc1ccc(C(=O)NNC2=NC(=O)CC(C(=O)Nc3ccccc3)S2)cc1
InChIKey: QRPDPRXNZZICAS-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.45, ALogP 2.26, HBA 5, HBD 3, PSA 99.66, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCCCSC)cc1OC1CCN(C(C)C)CC1
InChIKey: KGZRKEAYDRDEFD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.55, ALogP 3.43, HBA 5, HBD 1, PSA 50.8, QED 0.67
Compound (SMILES): Cc1ccc(-c2csc3nc(SCC(=O)Nc4ccc(Cl)c(C(=O)O)c4)nc(O)c23)cc1
InChIKey: JHWIKZFINTTZOV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  37020 nM (pChEMBL 4.432000160217285)
Descriptors: MW 485.97, ALogP 5.45, HBA 7, HBD 3, PSA 112.41, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)CSc2nc(SC)ns2)c(OC)c1
InChIKey: BMIVECMEJHPBBA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.48, ALogP 3.01, HBA 8, HBD 1, PSA 73.34, QED 0.76
Compound (SMILES): COc1ccc(Br)cc1CN1C(=O)NC2(CCCCCC2)C1=O
InChIKey: RIMNWOKZNZZQTC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.27, ALogP 3.6, HBA 3, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Cn1c(SCc2ccccc2F)nc2cccnc21
InChIKey: FFHQCGKIMJHDFG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.34, ALogP 3.4, HBA 4, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cc1nnc(NC(=O)CSc2nnc3scc(-c4ccc(C)c(C)c4)n23)s1
InChIKey: JQBGNVQMNFZPNH-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 416.56, ALogP 3.97, HBA 9, HBD 1, PSA 85.07, QED 0.5
Compound (SMILES): O=C(NCc1nnc(S)n1-c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RGEFBJMDXICJRS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 536.48, ALogP 3.42, HBA 7, HBD 2, PSA 97.19, QED 0.47
Compound (SMILES): COc1ccccc1C1c2ccc3ccccc3c2Oc2ncn(CCN(C)C)c(=N)c21
InChIKey: CSKLCXHKHIKWDL-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 20620 nM (pChEMBL 4.690000057220459)
Descriptors: MW 426.52, ALogP 4.37, HBA 6, HBD 1, PSA 63.37, QED 0.45
Compound (SMILES): Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: XTGQBJUXGTYFRJ-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 438.52, ALogP 4.11, HBA 6, HBD 1, PSA 90.66, QED 0.65
Compound (SMILES): FC(F)(F)c1cc(Oc2ccccc2)ncc1-c1nnc(-c2ccccc2Cl)o1
InChIKey: FDJLPQZXPDIQCD-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 417.77, ALogP 6.26, HBA 5, HBD 0, PSA 61.04, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)o1)c1ccccc1
InChIKey: GENZZNXYGGKUHV-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 456.35, ALogP 6.59, HBA 5, HBD 1, PSA 68.02, QED 0.33
Compound (SMILES): CCCCc1ccc(NC(S)=Nc2cccnc2)cc1
InChIKey: HASRZKKOWFHOLH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 285.42, ALogP 4.45, HBA 2, HBD 2, PSA 37.28, QED 0.48
Compound (SMILES): Cc1cccc(OC(=O)c2cccnc2)c1C
InChIKey: ISNKNUUHBASGIP-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 227.26, ALogP 2.92, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): COc1ccc(C(=O)NC2CCCCCC2)cc1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: OVGMLGUDHKCYNI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.41, ALogP 4.71, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): N#Cc1ccc(Cl)cc1NC(=O)COC(=O)[C@H](CCC(N)=O)NC(=O)c1ccc(F)cc1
InChIKey: RGVCAXNAOICWJD-INIZCTEOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 460.85, ALogP 1.9, HBA 6, HBD 3, PSA 151.38, QED 0.49
Compound (SMILES): Cc1cc(C)c2cccc(NC(=S)NC(=O)c3ccccc3)c2n1
InChIKey: ZHSNWNOQXNGNDA-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 335.43, ALogP 3.98, HBA 3, HBD 2, PSA 54.02, QED 0.7
Compound (SMILES): CCC1Sc2ccc(S(=O)(=O)CCC(=O)NCc3ccco3)cc2NC1=O
InChIKey: MZLZYZNFYDYQIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.5, ALogP 2.58, HBA 6, HBD 2, PSA 105.48, QED 0.73
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIKey: DOKKEBCAENOAAK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 336.46, ALogP 2.33, HBA 3, HBD 0, PSA 57.69, QED 0.8
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2cc(O)nc3ccc(S(=O)(=O)N4CCCC4)cc23)c1
InChIKey: WOTIYXYSKGAXQD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 471.54, ALogP 2.67, HBA 7, HBD 2, PSA 118.06, QED 0.54
Compound (SMILES): O=C(NCCSCc1ccccc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1F
InChIKey: FOJJDZCCOQNSST-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 438.55, ALogP 2.51, HBA 5, HBD 1, PSA 75.71, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NCCN2CCOCC2)C(=O)NC1=S
InChIKey: DJENDTZBGPQLTP-VAWYXSNFSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.45, ALogP -0.16, HBA 6, HBD 2, PSA 73.91, QED 0.29