lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)c2cc(C)on2)no1
InChIKey: MZWWZEXPJCUDHO-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 207.19, ALogP 1.53, HBA 5, HBD 1, PSA 81.16, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c(=O)c3c4c(sc32)CCCC4)cc1
InChIKey: OIOLBZUBIJTNNC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 445.54, ALogP 4.04, HBA 6, HBD 1, PSA 73.1, QED 0.52
Compound (SMILES): Cc1nn(-c2ccc(F)cc2)c2nc(N)c(C#N)c(-c3cccs3)c12
InChIKey: UBLCHLNCMIOPPV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 349.39, ALogP 4.05, HBA 6, HBD 1, PSA 80.52, QED 0.59
Compound (SMILES): COc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(OC)c1
InChIKey: XOTJCGJKIVUKDO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.46, ALogP 2.83, HBA 8, HBD 1, PSA 75.64, QED 0.83
Compound (SMILES): Cn1ccnc1SCC(=O)N1CCc2ccccc21
InChIKey: DUDFYHSDBANYJX-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.36, ALogP 2.1, HBA 4, HBD 0, PSA 38.13, QED 0.8
Compound (SMILES): O=C(Nc1ccn(Cc2c(F)c(F)c(F)c(F)c2F)n1)c1ccc(COc2ccccc2Cl)cc1
InChIKey: MQFVHYKCNJUPCE-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 507.85, ALogP 6.11, HBA 4, HBD 1, PSA 56.15, QED 0.19
Compound (SMILES): CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIKey: ZZMVLMVFYMGSMY-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 268.4, ALogP 5.28, HBA 2, HBD 2, PSA 24.06, QED 0.74
Compound (SMILES): Cl.O=C(COc1ccc(Br)cc1CNC1CCCC1)Nc1ccccc1
InChIKey: HZGXHRXUIHPNJV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 403.32, ALogP 4.5, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): O=c1c(Cc2ccccc2)c(O)nc2n1CCS2
InChIKey: LQOFYZNLENVWIC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 260.32, ALogP 1.65, HBA 5, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): Cc1cc(NC(=O)c2cccs2)n(-c2nc3ccccc3[nH]2)n1
InChIKey: SODVKBJTCGPUPB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 323.38, ALogP 3.37, HBA 5, HBD 2, PSA 75.6, QED 0.61
Compound (SMILES): Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1
InChIKey: DONUNJOIFXVPPU-AQTBWJFISA-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 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 432.46, ALogP 3.94, HBA 6, HBD 1, PSA 92.78, QED 0.29
Compound (SMILES): Cc1ccc(/C=C/C(O)=C2\C(=O)N(C)C3(C)CC2c2ccccc2O3)cc1
InChIKey: WECSMEKBFPEVLX-NQCCGESRSA-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 361.44, ALogP 4.57, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CC(C)N(C(C)C)S(=O)(=O)c1ccc(NN)nc1
InChIKey: JMGXAWUTRFIGLY-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 272.37, ALogP 1.17, HBA 5, HBD 2, PSA 88.32, QED 0.62
Compound (SMILES): COCCCn1c(SCCc2ccccc2)nc2cc(OC)c(OC)cc2c1=N
InChIKey: LSKBCVDSVVEBSP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 413.54, ALogP 3.9, HBA 7, HBD 1, PSA 69.36, QED 0.31
Compound (SMILES): Sc1nnc(C2COc3ccccc3O2)o1
InChIKey: FRTASWZYMMCPJW-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 236.25, ALogP 1.87, HBA 6, HBD 1, PSA 57.38, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)COc2ccccc2C#N)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: CGRHCGBOOUYBBI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 429.5, ALogP 2.76, HBA 6, HBD 1, PSA 108.73, QED 0.72
Compound (SMILES): COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: QWXQFSIDQVVDLW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 443.71, ALogP 3.94, HBA 4, HBD 3, PSA 87.66, QED 0.62
Compound (SMILES): O=C(NC1CCCCC1)C(c1ccc2ncccc2c1)N(Cc1cccs1)C(=O)c1cccs1
InChIKey: JQGWDZYZGHCQOL-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.67, ALogP 6.19, HBA 5, HBD 1, PSA 62.3, QED 0.34
Compound (SMILES): Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)c3c(N)n(C)c(=O)n(C)c3=O)cc12
InChIKey: LNKQTXVDMTTXBM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 429.89, ALogP 2.26, HBA 9, HBD 1, PSA 104.91, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nnc(C3CC3)o2)cc1
InChIKey: OFDGTKZSUYFKKW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 426.5, ALogP 3.41, HBA 6, HBD 1, PSA 105.4, QED 0.59
Compound (SMILES): CCc1ccc(OCC(=O)Nc2cc(S(=O)(=O)CC)ccc2O)cc1
InChIKey: LMNTYFKGKUFFPP-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.44, ALogP 2.77, HBA 5, HBD 2, PSA 92.7, QED 0.74
Compound (SMILES): CN(C)c1ccc(O)c2c1CC1CC3[C@@H](N(C)C)C(=O)C(C(N)=O)C(=O)[C@]3(O)C(=O)C1C2=O.Cl
InChIKey: BMVXJFPUXYXFRZ-BLZUSIKDSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 457.48, ALogP -1.07, HBA 9, HBD 3, PSA 158.31, QED 0.48
Compound (SMILES): CCCn1c(-c2cccs2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIKey: SAYLGLQLYLUPMX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.45, ALogP 3.07, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIKey: RVSQAZXDVAHHQL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 369.49, ALogP 3.73, HBA 4, HBD 2, PSA 53.6, QED 0.8
Compound (SMILES): CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1
InChIKey: JPWYQLPVJGLXKM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 305.39, ALogP 2.44, HBA 5, HBD 0, PSA 45.15, QED 0.73
Compound (SMILES): O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1
InChIKey: XTTPNXZKPNBKAB-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 325.37, ALogP 2.6, HBA 5, HBD 0, PSA 66.69, QED 0.48
Compound (SMILES): COc1ccc2cc(C(c3nnnn3CCc3ccccc3)N3CCC(O)CC3)c(O)nc2c1
InChIKey: ANNBSFWLDYRPAN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 460.54, ALogP 2.72, HBA 9, HBD 2, PSA 109.42, QED 0.43
Compound (SMILES): COc1ccc(-c2csc(NC3OC(=O)c4c3ccc(OC)c4OC)n2)cc1OC
InChIKey: PLJVQWKFBFPDFI-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: PubChem BioAssay. Dose Response confirmation of uHTS small molecule hits for cystic fibrosis induced NFkb Inhibitors in a PAF-induced IL8 counterscreen. (Class of assay: confirmatory) 
Measurement: IC50  1370 nM (pChEMBL 5.86299991607666)
Descriptors: MW 428.47, ALogP 4.13, HBA 9, HBD 1, PSA 88.14, QED 0.56
Compound (SMILES): Cc1ccnc(SCC(=O)c2ccc(Br)s2)n1
InChIKey: KAGJOXITRWMXBE-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.24, ALogP 3.58, HBA 5, HBD 0, PSA 42.85, QED 0.49
Compound (SMILES): c1csc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KMAOEZBKYCZOPD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.37, ALogP 3.55, HBA 6, HBD 1, PSA 56.27, QED 0.8
Compound (SMILES): Cc1ccc(C)c(OCC(=O)Nc2cccc(C(=O)O)c2)c1C
InChIKey: MTNBTZPFNKBTGD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 313.35, ALogP 3.33, HBA 3, HBD 2, PSA 75.63, QED 0.89
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1
InChIKey: SOHFUQXKCRFOCC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 318.4, ALogP 3.33, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): O=C1NC[C@@H](Cc2cccc3ccccc23)N(CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: KXDZACLQJFGDJC-HXUWFJFHSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9510 nM (pChEMBL 5.021999835968018)
Descriptors: MW 494.44, ALogP 4.99, HBA 2, HBD 1, PSA 49.41, QED 0.4
Compound (SMILES): Cc1cc(C)cc(OCCCOc2cccc3cccnc23)c1
InChIKey: OCUJMFHSJNEUAI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 307.39, ALogP 4.7, HBA 3, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): Cc1csc(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)n1
InChIKey: OZYSLCHPTGWKIJ-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 354.44, ALogP 3.14, HBA 6, HBD 1, PSA 76.88, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ncnc3c2c(-c2ccccc2)cn3-c2ccc(F)cc2)cc1
InChIKey: GGLCAUQNESACJK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.56, ALogP 4.53, HBA 6, HBD 2, PSA 102.9, QED 0.35
Compound (SMILES): CCOC(=O)c1c(C)oc2ccc(N(C(=O)c3ccncc3)S(=O)(=O)c3ccc(F)cc3)cc12
InChIKey: XDAAGHOAHCHAHM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 482.49, ALogP 4.49, HBA 7, HBD 0, PSA 106.78, QED 0.37
Compound (SMILES): Cc1ccccc1/C=C\c1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: HYQVNMDGTSCSFZ-NXVVXOECSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 352.44, ALogP 4.92, HBA 3, HBD 0, PSA 34.89, QED 0.52
Compound (SMILES): CC(C)Cc1nnc(NC(=O)CCC(=O)N2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)s1
InChIKey: YCAYSTRHKSNKQU-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 535.71, ALogP 4.41, HBA 7, HBD 1, PSA 87.66, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(C2CCN(C(=O)COc3ccccc3)CC2)CC1
InChIKey: PFRROANZSXUUQI-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 409.53, ALogP 2.89, HBA 5, HBD 0, PSA 45.25, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: NGBVGMMLMUIRFC-DEDYPNTBSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 6556 nM (pChEMBL 5.179999828338623)
Descriptors: MW 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1
InChIKey: SESQACGVMFHNTG-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 473.59, ALogP 0.58, HBA 7, HBD 0, PSA 105.69, QED 0.54
Compound (SMILES): CCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
InChIKey: IRFNUUFXOSNMJP-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 445.48, ALogP 2.51, HBA 8, HBD 2, PSA 110.71, QED 0.46
Compound (SMILES): O=S(=O)(Cc1ccccc1)/C1=C(\N2CCOCC2)CCCCCC1
InChIKey: WTTVOCYOYAWGTM-HNENSFHCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 349.5, ALogP 3.5, HBA 4, HBD 0, PSA 46.61, QED 0.83
Compound (SMILES): CCn1c(O)c(C(c2ccccn2)c2c(O)n(CC)c(=S)[nH]c2=O)c(=O)[nH]c1=S
InChIKey: OMZQFGKSYOGZAG-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 433.52, ALogP 2.15, HBA 9, HBD 4, PSA 128.93, QED 0.45
Compound (SMILES): NC(=S)c1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12
InChIKey: PZHRKFHBPRIYNS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 322.32, ALogP 3.05, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): Cc1cccc(-c2nc3c(c(SCC(=O)N4CCOCC4)n2)CCCC3)c1
InChIKey: KEQXJHMQOGESMA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 383.52, ALogP 3.28, HBA 5, HBD 0, PSA 55.32, QED 0.6
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1F
InChIKey: XFLLKVKROFRFON-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 52060 nM (pChEMBL 4.28000020980835)
Descriptors: MW 334.56, ALogP 3.94, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): CCn1c(C(=O)N2CCC(C(=O)NCCc3ccc(OC)cc3OC)CC2)cc2sccc21
InChIKey: CIDZCQKKXQIDTH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 469.61, ALogP 3.95, HBA 6, HBD 1, PSA 72.8, QED 0.54
Compound (SMILES): CCOc1ccc(NC(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccco2)cc1
InChIKey: OUONESDXKTVMKQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 451.52, ALogP 5.46, HBA 6, HBD 1, PSA 69.29, QED 0.34
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)n1c2c(c3ccccc31)CCCC2
InChIKey: FUNXTUGTSDPBLF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 389.48, ALogP 5, HBA 6, HBD 0, PSA 60.92, QED 0.46
Compound (SMILES): O=c1cc(CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2sccn12
InChIKey: GFZAWZYZDYLODL-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.31, ALogP 4.41, HBA 5, HBD 1, PSA 46.4, QED 0.67
Compound (SMILES): Cc1ccc(CNC(=O)[C@@H]2C[C@H]2[C@@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)o1
InChIKey: AMEKFZSDKNRZRL-FCEKVYKBSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 484.54, ALogP 5.1, HBA 3, HBD 2, PSA 71.34, QED 0.32
Compound (SMILES): O=C(COc1ccc2ccccc2c1CN1CCOCC1)N1CCc2ccccc21
InChIKey: KVDBTBJQFSNUSX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.49, ALogP 3.64, HBA 4, HBD 0, PSA 42.01, QED 0.65
Compound (SMILES): CCc1ccc(OCC(=O)Nc2ccc3c(c2)c2ccccc2n3CC)cc1
InChIKey: OIINKGVXVWZFSS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP 5.39, HBA 3, HBD 1, PSA 43.26, QED 0.49
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)CC(O)CSc2nc3c(cc2C#N)CCCC3)cc1
InChIKey: RSXSYSWYQFTVOA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444.62, ALogP 4.06, HBA 6, HBD 1, PSA 91.05, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccc(C(C)C)cc2)nc(-n2nc(C)cc2C)n1
InChIKey: IIJQFNYQDNGEFS-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 321.43, ALogP 4.45, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): Cc1sc2nc(SCc3nnc(-c4cccs4)o3)n(C3CCCC3)c(=O)c2c1C
InChIKey: HBXNDDLIIJQAMC-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 444.61, ALogP 5.59, HBA 9, HBD 0, PSA 73.81, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)c2ccc3ccccc3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: SXONJABGRIKQMD-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 450.49, ALogP 5.04, HBA 4, HBD 2, PSA 84.5, QED 0.43
Compound (SMILES): CCCCCCn1cnc2c(oc3nc4c(cc32)CCCC4)c1=O
InChIKey: UNHHVZSJKXDYST-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.41, ALogP 4, HBA 5, HBD 0, PSA 60.92, QED 0.67
Compound (SMILES): C=C(C(C)=O)C(O)c1ccco1
InChIKey: RORSVQYYWRUICG-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 166.18, ALogP 1.46, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): COc1cc2c(cc1OC)C1(CCCC1)C(N)=C2C#N
InChIKey: NFVGRVXAXZDUKO-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.33, ALogP 2.72, HBA 4, HBD 1, PSA 68.27, QED 0.9
Compound (SMILES): COc1ccccc1C(=O)Nc1nnc(SCc2cc(=O)c3ccccc3[nH]2)s1
InChIKey: TZYLFZRSLMCUOT-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 424.51, ALogP 3.93, HBA 7, HBD 2, PSA 96.97, QED 0.36
Compound (SMILES): Cc1nonc1OC(C)CNCCNc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: GKKSNRZTWVVACJ-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 321.34, ALogP 1.76, HBA 8, HBD 2, PSA 115.35, QED 0.41
Compound (SMILES): COc1cc2[nH]c(=S)n(CCCN3CCOCC3)c(=O)c2cc1OC
InChIKey: MGYKVWMDXMVDDL-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 365.46, ALogP 1.8, HBA 7, HBD 1, PSA 68.72, QED 0.79
Compound (SMILES): Cc1ccc(C(C)(C)NC(=O)C2CCC(=O)N(C3CCCCCC3)C2)cc1
InChIKey: ODRIHQMMLZQPBZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 370.54, ALogP 4.31, HBA 2, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COC(=O)C1=C2SC(C)C(=O)N2C(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIKey: LHQHQGKTYYRGPV-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 401.44, ALogP 1.84, HBA 8, HBD 1, PSA 114.88, QED 0.76
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H]1[C@H]2CC[C@H]([C@H]4CCCN[C@H]42)N1CC3
InChIKey: SBGPASZOVGSOFJ-FHHNZLSQSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 307.44, ALogP 3.23, HBA 2, HBD 2, PSA 31.06, QED 0.78
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C)c2)c1
InChIKey: FBJCXKAVVOFVQB-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 346.45, ALogP 3.28, HBA 3, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): Cc1ccc(N(CC(O)Cn2c3ccccc3c3ccccc32)S(C)(=O)=O)c(C)c1
InChIKey: AHEBMWPPIOTQOC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.55, ALogP 4.24, HBA 4, HBD 1, PSA 62.54, QED 0.51
Compound (SMILES): CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: HIQQXKVHODAXPS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.34, ALogP 3.72, HBA 4, HBD 1, PSA 61.32, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cn2nc(C)cc2C)cc1
InChIKey: GDTDPUNICGRGKL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 271.32, ALogP 2.34, HBA 4, HBD 1, PSA 63.99, QED 0.87
Compound (SMILES): O=S(=O)(Nc1cccc(-c2ccc(N3CCCCC3)nn2)c1)c1ccc(F)cc1F
InChIKey: XWSMZUYGIXCRQO-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 430.48, ALogP 4.21, HBA 5, HBD 1, PSA 75.19, QED 0.66
Compound (SMILES): CCN(CC)CCNC(=O)C(=O)NCC1OCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: PGHALHMYKSQSBZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.51, ALogP -0.48, HBA 8, HBD 2, PSA 151.19, QED 0.27
Compound (SMILES): O=C(NCCOc1ccccc1Cl)c1cc(F)c(F)cc1Cl
InChIKey: SJLWDAHPKZXNBI-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 346.16, ALogP 4.08, HBA 2, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): COC(=O)c1ccc(CSc2nc3cc(Cl)ccc3s2)o1
InChIKey: VYYBGLNCXKXGQF-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.83, ALogP 4.62, HBA 6, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): CCCn1c(-c2ccc(F)cc2)nc2c(NC(C)CN(C)C)nc(C)nc21
InChIKey: PFONNTWOBHORTG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.48, ALogP 3.71, HBA 6, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3s2)c1)c1ccc2c(c1)OCO2
InChIKey: KVUZNXBAHZXERW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.42, ALogP 4.94, HBA 5, HBD 1, PSA 60.45, QED 0.55
Compound (SMILES): COc1ccc(-c2cc3ccc(O)c(CN4CCCC(C)C4)c3oc2=O)cc1
InChIKey: SKJUBGSUKIYEJM-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.46, ALogP 4.41, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): O=C(CCC(=O)c1ccc(F)cc1)Nc1cccc(S(=O)(=O)Nc2cccc(Cl)c2)c1
InChIKey: JOJUFKUECWFTCD-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 460.91, ALogP 4.88, HBA 4, HBD 2, PSA 92.34, QED 0.47
Compound (SMILES): O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)Nc1cccc(C(F)(F)F)c1
InChIKey: SFLGPCJAOKAABD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 506.93, ALogP 5.93, HBA 4, HBD 1, PSA 68.17, QED 0.35
Compound (SMILES): Cn1c(=O)c2c(nc(NCCCO)n2CCc2ccccc2)n(C)c1=O
InChIKey: HQJJNDKTTCRBSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.41, ALogP 0.47, HBA 8, HBD 2, PSA 94.08, QED 0.6
Compound (SMILES): O=C1COc2cc(S(=O)(=O)NCc3ccco3)c(Cl)cc2N1
InChIKey: ABVAYNHKNOBOHC-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 342.76, ALogP 1.74, HBA 5, HBD 2, PSA 97.64, QED 0.88
Compound (SMILES): CC(C)(C)OC(=O)NCCc1nnc(SCC(=O)Nc2cccc(Cl)c2)o1
InChIKey: ZSAAILDIDQQDDW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.9, ALogP 3.52, HBA 7, HBD 2, PSA 106.35, QED 0.67
Compound (SMILES): Cc1ccc(NC(=S)NC(=O)c2ccc(F)cc2)cc1S(=O)(=O)Nc1cccc(Cl)c1
InChIKey: NCOKQDHZCJTXLX-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 477.97, ALogP 4.72, HBA 4, HBD 3, PSA 87.3, QED 0.46
Compound (SMILES): CN1C(=O)/C(=C\c2ccc(Br)s2)C(=O)NC1=S
InChIKey: DHXHBTASCMMTSD-XQRVVYSFSA-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 331.22, ALogP 1.77, HBA 4, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): Cc1ccnc(N2CCC(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)n1
InChIKey: DHOGSIMOMXOMKF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.37, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.9
Compound (SMILES): Cc1cccc(C(=O)N2CCN=C2SCc2ccc([N+](=O)[O-])cc2)c1
InChIKey: CPBLSYQTAHIFAZ-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 355.42, ALogP 3.65, HBA 5, HBD 0, PSA 75.81, QED 0.62
Compound (SMILES): CN1C(=O)/C(=C\C(=O)c2cccs2)c2ccccc21
InChIKey: FXRHSOJHHUQOEY-LUAWRHEFSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 269.32, ALogP 2.99, HBA 3, HBD 0, PSA 37.38, QED 0.62
Compound (SMILES): Cc1ccc(-c2csc(S)n2)cc1
InChIKey: IFHSFJUUGCCKOC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 207.32, ALogP 3.41, HBA 3, HBD 1, PSA 12.89, QED 0.71
Compound (SMILES): Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(/C=C\C(=O)O)c1
InChIKey: JQMVUAYFYRCGHV-KHPPLWFESA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  11151.34 nM (pChEMBL 4.953000068664551)
Descriptors: MW 347.37, ALogP 4.61, HBA 3, HBD 2, PSA 79.54, QED 0.66
Compound (SMILES): Cc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1C.Cl
InChIKey: NZPHDGJKYCKSCY-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 452.44, ALogP 5.34, HBA 5, HBD 0, PSA 36.44, QED 0.51
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1c(Cl)ccc(C)c1Cl
InChIKey: RWCBBHXPKXZGBW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.17, ALogP 5.14, HBA 3, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1noc(/C=C/c2cccs2)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(Cl)c2)CC1
InChIKey: FGRIISDWUBHVMW-FNORWQNLSA-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 510.01, ALogP 5.05, HBA 6, HBD 1, PSA 92.51, QED 0.5