lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1n[nH]c(NC(=O)C(C)C)n1
InChIKey: ZKYMUPIHEPEZDV-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 212.21, ALogP 0.19, HBA 5, HBD 2, PSA 96.97, QED 0.7
Compound (SMILES): O=c1c2ccccc2nnn1CSc1nc2ccccc2[nH]1
InChIKey: APOLEPOALMFOMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.35, ALogP 2.42, HBA 6, HBD 1, PSA 76.46, QED 0.59
Compound (SMILES): CCOC(=O)CNC(=O)c1sc(NC(=O)c2ccccc2F)nc1C
InChIKey: IHFWDNOFDRSICE-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 365.39, ALogP 2.14, HBA 6, HBD 2, PSA 97.39, QED 0.76
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: WQQJILXJCLOLGG-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.47, ALogP 2.07, HBA 8, HBD 1, PSA 114.63, QED 0.67
Compound (SMILES): Cc1ccc2cc3c(NC(=O)c4cccnc4)nn(C)c3nc2c1
InChIKey: ZARVOCUCXXPXPA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 317.35, ALogP 3.08, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1
InChIKey: VIOWGXQWUQYGJD-JYRVWZFOSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.35, ALogP 4.2, HBA 5, HBD 1, PSA 85.32, QED 0.9
Compound (SMILES): CC(C)C(=O)Nc1ccc2c(c1)nc(CCN1CCN(C)CC1)n2C
InChIKey: QLKUILUSFPFJTO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 343.48, ALogP 1.96, HBA 5, HBD 1, PSA 53.4, QED 0.9
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1ccc(N2C(=O)CCC2=O)cc1
InChIKey: XQWBWGBMZOPHQL-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 409.42, ALogP 2.97, HBA 7, HBD 1, PSA 97.83, QED 0.67
Compound (SMILES): Cc1ccc(-c2cc3nc(C)cc(NCc4ccco4)n3n2)cc1
InChIKey: DHPBVXOANNXLQV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 4.22, HBA 5, HBD 1, PSA 55.36, QED 0.61
Compound (SMILES): Cc1cc(C(=O)NC2=NCCS2)cs1
InChIKey: MESYCVOFSOUXRI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67477 nM (pChEMBL 4.171000003814697)
Descriptors: MW 226.33, ALogP 1.89, HBA 4, HBD 1, PSA 41.46, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(S)=NC(C)CCCC(C)C
InChIKey: SMHHZXHLHHRDSU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.6, ALogP 4.16, HBA 3, HBD 2, PSA 61.77, QED 0.4
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CCn2cccc2)c1
InChIKey: NIBJAHBJTIZKCV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.37, ALogP 3.31, HBA 4, HBD 1, PSA 52.49, QED 0.81
Compound (SMILES): Cc1c(C(=O)Nc2nc3ccccc3[nH]2)oc2c(Cl)cccc12
InChIKey: RYYCDFZJPBABAD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.76, ALogP 4.52, HBA 3, HBD 2, PSA 70.92, QED 0.57
Compound (SMILES): O=C1c2sc3nc4ccccc4n3c2C(=O)N1c1ccccc1Cl
InChIKey: OJHHZRVIYJWGFE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 353.79, ALogP 4, HBA 5, HBD 0, PSA 54.68, QED 0.49
Compound (SMILES): O=C(c1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1)c1ccccc1Br
InChIKey: ARLGWSBOWGUQGF-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 395.47, ALogP 4.56, HBA 2, HBD 1, PSA 49.93, QED 0.61
Compound (SMILES): CC(=O)c1ccc(OCc2cc(=O)n3ccsc3n2)cc1
InChIKey: WILZTVLXKRTKNX-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 300.34, ALogP 2.54, HBA 6, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): N#Cc1ccccc1-n1c(N)c(C(=O)N2CCCC2)sc1=S
InChIKey: GNRPTDMZUXDKMG-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.44, ALogP 2.96, HBA 6, HBD 1, PSA 75.05, QED 0.86
Compound (SMILES): O=C(N=Nc1c(O)n(C2OC(=O)c3ccccc32)c2ccccc12)c1ccc(O)cc1
InChIKey: AATPPZVLYNXMFT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 413.39, ALogP 4.69, HBA 7, HBD 2, PSA 113.48, QED 0.37
Compound (SMILES): COc1ccc(C2=NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)O2)cc1
InChIKey: AWAVOWPVYRYKLG-GZTJUZNOSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: Counterscreen for procaspase-3 activators: absorbance-based biochemical high throughput dose response assay for activators of procaspase-7. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463141, AID463197, AID463210, AID488941, AID488954, AID493114, AID493115, AID504328, AID504330]
Measurement: EC50 > 85245 nM (pChEMBL 4.068999767303467)
Descriptors: MW 369.37, ALogP 3.07, HBA 6, HBD 0, PSA 75.58, QED 0.73
Compound (SMILES): Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1
InChIKey: YTMISJFWWDMMBU-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 302.44, ALogP 3.49, HBA 2, HBD 2, PSA 41.13, QED 0.66
Compound (SMILES): O=C(Oc1ccc(=O)n(-c2ccccc2)n1)c1ccc(Cl)cc1
InChIKey: IQOGKPPMKMCSHV-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 326.74, ALogP 3.11, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COc1ccc(-c2nnc(SCc3cccc(C)c3)n2N)cc1
InChIKey: AOMYAZABPUPHFX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.43, ALogP 3.27, HBA 6, HBD 1, PSA 65.96, QED 0.58
Compound (SMILES): COCCN1C=C(C(=O)OC)C(c2ccc3c(c2)OCO3)C(C(=O)OC)=C1
InChIKey: ZDIBMHLVXXKYMG-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 375.38, ALogP 1.57, HBA 8, HBD 0, PSA 83.53, QED 0.69
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cc2coc3ccc4ccccc4c23)c1
InChIKey: CAKDFQMNXAFLGZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 361.4, ALogP 4.78, HBA 4, HBD 1, PSA 60.7, QED 0.56
Compound (SMILES): COc1cccc(NC(=O)CN(C)CC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIKey: SRMHGVYGCJOUJG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 406.83, ALogP 2.77, HBA 6, HBD 2, PSA 113.81, QED 0.51
Compound (SMILES): C=C(C)COc1ccc(-c2n[nH]cc2Oc2cccc(OC)c2)c(O)c1
InChIKey: MDTSNORWHQLSLB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 4.54, HBA 5, HBD 2, PSA 76.6, QED 0.61
Compound (SMILES): NC(=NOC(=O)c1ccc(F)cc1)c1nonc1N
InChIKey: UYWBPPXSWFDOOE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 265.2, ALogP 0.27, HBA 7, HBD 2, PSA 129.62, QED 0.35
Compound (SMILES): Cc1c(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccn2c1CCC#N
InChIKey: PHHFFLHRCSXBPE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 367.79, ALogP 4.5, HBA 5, HBD 0, PSA 88.41, QED 0.38
Compound (SMILES): NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(CC(=O)O)cc1
InChIKey: LOWLDAFNDBTEJX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 25929.39 nM (pChEMBL 4.590000152587891)
Descriptors: MW 348.36, ALogP 1.91, HBA 5, HBD 3, PSA 112.31, QED 0.66
Compound (SMILES): COc1ccccc1CN1CCN(C(=O)c2ccncc2)CC1
InChIKey: NBHRMMLXTUXRIW-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 311.38, ALogP 2.05, HBA 4, HBD 0, PSA 45.67, QED 0.87
Compound (SMILES): CCOc1ccc(NC(=O)C(c2ccccn2)N(C(=O)CCl)c2ccc(F)cc2)cc1
InChIKey: BPYQLEMEXSARLO-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 441.89, ALogP 4.57, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): Nc1nc(SCc2ccc(Cl)cc2Cl)ns1
InChIKey: DZDOIHXEUPFBLX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 292.22, ALogP 3.72, HBA 5, HBD 1, PSA 51.8, QED 0.88
Compound (SMILES): CCC(C)(C)c1ccc(OCC(=O)N(C)C)c(C(C)(C)CC)c1
InChIKey: ZRCGDAUKDHFYKK-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 319.49, ALogP 4.53, HBA 2, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=Nc3ccccc3S2)cc1
InChIKey: LZQTZOLKGRQQQG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.5, ALogP 6.11, HBA 4, HBD 0, PSA 21.59, QED 0.57
Compound (SMILES): CN(C(=O)Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: CSBBWJJUPRFEGG-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 277.33, ALogP 3.9, HBA 2, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=C(COc1nc2ccccc2nc1N1CCOCC1)N1CCc2ccccc21
InChIKey: QLQWYUWYGRUBRR-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.44, ALogP 2.43, HBA 6, HBD 0, PSA 67.79, QED 0.68
Compound (SMILES): CCOC(=O)C1=C(Cc2ccc(F)cc2)C(=O)c2ccccc2C1=O
InChIKey: LFEASAQKZPZJMF-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 = 1774.1 nM (pChEMBL 5.75)
Descriptors: MW 338.33, ALogP 3.31, HBA 4, HBD 0, PSA 60.44, QED 0.63
Compound (SMILES): [O-][n+]1onc2c3cc(-c4ccccc4)[nH]c3ccc21
InChIKey: ROSMVKYGUGVMNU-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.25, ALogP 2.61, HBA 3, HBD 1, PSA 68.76, QED 0.53
Compound (SMILES): O=S(=O)(NC(=Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(F)cc1)c1ccccc1
InChIKey: FCFDMXGUPXFVOV-UHFFFAOYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 578.47, ALogP 5.99, HBA 5, HBD 2, PSA 104.7, QED 0.21
Compound (SMILES): Cc1cccc(NC(=S)NC(=O)c2cccs2)n1
InChIKey: MUIMLQCLZPRCSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 277.37, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): Clc1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: KYZVDBPJDCCYMN-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA (60 to 206 residues) using Abz-LPETG-Dap(Dnp)-NH2 as substrate incubated for 1 hr by FRET assay
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 280.76, ALogP 5.03, HBA 2, HBD 2, PSA 24.06, QED 0.65
Compound (SMILES): CC(NC(=O)Nc1ccc(Cl)c(Cl)c1)C(c1ccccc1)N1CCOCC1
InChIKey: WJMIMXYRGJRXJX-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 408.33, ALogP 4.58, HBA 3, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): CSc1oc(-c2ccc(F)cc2)nc1S(=O)(=O)c1ccccc1
InChIKey: UVBKROMQBJINJM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 349.41, ALogP 4.04, HBA 5, HBD 0, PSA 60.17, QED 0.67
Compound (SMILES): O=C1CC(NCCC2=CCCCC2)C(=O)N1c1cccc(Cl)c1Cl
InChIKey: OVVBIWZXLCTBPC-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 367.28, ALogP 4.11, HBA 3, HBD 1, PSA 49.41, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)OC3CCCCC3)o2)cc1OC
InChIKey: OBECNIZPTUYLST-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.45, ALogP 3.72, HBA 8, HBD 0, PSA 83.68, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)CC2C(=O)N(c3ccccc3)C(=S)N2c2ccccc2)cc1
InChIKey: NRHBNKUDUUWEFE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 400.5, ALogP 4.77, HBA 3, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): O=C(c1cnc(-c2ccccc2)s1)c1ccc(Cl)cc1Cl
InChIKey: QGNOPHAJQCWQFJ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.23, ALogP 5.35, HBA 3, HBD 0, PSA 29.96, QED 0.6
Compound (SMILES): CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2F)NC1=S
InChIKey: WSURHUMBXYKCFM-GDNBJRDFSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 342.4, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CCOC(=O)c1ccc(-n2c(CN(CC)CC)nc3ccc([N+](=O)[O-])cc3c2=O)cc1
InChIKey: XZCLZZFNXYDFDM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 424.46, ALogP 3.31, HBA 8, HBD 0, PSA 107.57, QED 0.31
Compound (SMILES): COc1cc(/C=C/C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O
InChIKey: PKAIECBWQZFYRP-SOFGYWHQSA-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 330.42, ALogP 4.17, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CCc1ccc2nc(N=C(N)N)nc(C)c2c1
InChIKey: BMPKQEBQJJQTJC-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 229.29, ALogP 1.41, HBA 3, HBD 2, PSA 90.18, QED 0.6
Compound (SMILES): COc1ccc(N2CCN(C(=S)NC(=O)c3cccs3)CC2)c([N+](=O)[O-])c1
InChIKey: VOIJXVLWEDAANJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 406.49, ALogP 2.5, HBA 7, HBD 1, PSA 87.95, QED 0.47
Compound (SMILES): O=C(COC(=O)C1(c2ccc(F)cc2)CCCC1)NCc1ccco1
InChIKey: AOSOYJDJTGZOGW-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.37, ALogP 3.09, HBA 4, HBD 1, PSA 68.54, QED 0.82
Compound (SMILES): O=C(c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)N1CCN(c2ncccn2)CC1
InChIKey: GCUFCCWUCULDPW-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 452.47, ALogP 3.9, HBA 8, HBD 0, PSA 101.39, QED 0.4
Compound (SMILES): Cc1cccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)c1
InChIKey: QSUIGZUQZLWMMU-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: FBMRZUPLOAPHLO-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 362.41, ALogP 3.56, HBA 5, HBD 0, PSA 89.75, QED 0.6
Compound (SMILES): CN1CCN(C(=S)NC(=O)c2cccc(S(=O)(=O)N(C)C)c2)CC1
InChIKey: GMJCTJXAIFSRDA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.5, ALogP 0.2, HBA 5, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): Cc1cc[n+](-c2[n-]c(=O)sc2C=NN=C(S)Nc2ccccc2)cc1C
InChIKey: QZZSCPFYJHYMGU-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 383.5, ALogP 2.69, HBA 4, HBD 2, PSA 71.8, QED 0.24
Compound (SMILES): O=C(Nc1nccs1)c1csc2c1CCCC2
InChIKey: SWXULQVATPAJON-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 264.37, ALogP 3.34, HBA 4, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1cccc(-n2c(CN3CCN(C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)c1
InChIKey: JYLIBJIOVCJEQL-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 409.45, ALogP 2.05, HBA 8, HBD 0, PSA 93.74, QED 0.47
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnc(SCc3ccc(Cl)cc3)o2)cc1)c1ccccc1
InChIKey: JBDYVDOQYCUWQG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 457.96, ALogP 5.48, HBA 6, HBD 1, PSA 85.09, QED 0.37
Compound (SMILES): Cc1cccn2c(=O)c3cc(C(=O)NCCc4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
InChIKey: RDTGAUNECHODQB-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 481.56, ALogP 2.7, HBA 8, HBD 2, PSA 110.07, QED 0.33
Compound (SMILES): O=C(Nc1nc2c(F)cccc2s1)C1=COCCO1
InChIKey: LBEUTIUURCOSIJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.28, ALogP 2.26, HBA 5, HBD 1, PSA 60.45, QED 0.92
Compound (SMILES): COc1ccc(NC2=CC(c3ccc(F)cc3)N(c3ccc(OC)cc3)C2=O)cc1
InChIKey: IXTHZNVFHVOHAR-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 404.44, ALogP 4.93, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): CCn1ccnc1CN(C)Cc1cn(-c2cc(C)ccc2C)nc1-c1ccccc1
InChIKey: YDAHVNIOBORWJV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 399.54, ALogP 5, HBA 5, HBD 0, PSA 38.88, QED 0.44
Compound (SMILES): Cc1cc(C)n(-c2ncnc3sc4c(c23)CCCC4)n1
InChIKey: WDDPAFLWUPVHBD-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.39, ALogP 3.37, HBA 5, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): Cc1ccc(Cn2cc(SCC(=O)Nc3nccs3)c3ccccc32)cc1
InChIKey: JIVVUXFWFLDPMZ-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 393.54, ALogP 5.19, HBA 5, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
InChIKey: UWTSACVETMMCEI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 492.58, ALogP 2.51, HBA 9, HBD 1, PSA 110.3, QED 0.63
Compound (SMILES): Cc1nc2cc(N)ccc2n1C1CCCCC1.Cl
InChIKey: LYYMKBKYKRBEHD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.33, ALogP 3.43, HBA 3, HBD 1, PSA 43.84, QED 0.76
Compound (SMILES): CC1Oc2ccccc2N(Cc2ccccc2Cl)C1=O
InChIKey: XESORBQACFGSND-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 287.75, ALogP 3.65, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCn1c(S)nnc1-c1ccc2[nH]c(C)c(C)c2c1
InChIKey: HBWXNEOHTNKABS-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 272.38, ALogP 3.35, HBA 4, HBD 2, PSA 46.5, QED 0.7
Compound (SMILES): O=C1CCCC(=O)C1=NNc1ccc2ncsc2c1
InChIKey: XNLNHLQAIQWFSB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.32, ALogP 2.39, HBA 6, HBD 1, PSA 71.42, QED 0.85
Compound (SMILES): COc1ccc(N(Cc2cc3cc(OC)ccc3nc2O)C(=O)c2cccnc2)cc1
InChIKey: APVVAEHGRGEMBM-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 415.45, ALogP 4.2, HBA 6, HBD 1, PSA 84.78, QED 0.51
Compound (SMILES): COc1ccc2[nH]c(CN3CCN(CC(C)C)C(CCO)C3)c(C)c2c1
InChIKey: KXUCFNORMZXQHH-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 359.51, ALogP 3.01, HBA 4, HBD 2, PSA 51.73, QED 0.8
Compound (SMILES): COC(=O)C1=CC(C(=O)c2cccs2)=NN(c2ccc(OC)cc2)C1C(=O)OC
InChIKey: KVOGTRZFSGZPDW-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 414.44, ALogP 2.46, HBA 9, HBD 0, PSA 94.5, QED 0.53
Compound (SMILES): CCc1c(C)nc2ncnn2c1NCCc1ccc(OC)c(OC)c1
InChIKey: UYWCSTBNQBRKSO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 341.42, ALogP 2.67, HBA 7, HBD 1, PSA 73.57, QED 0.71
Compound (SMILES): CN=c1ccccc(-c2ccc3cc4c(cc3n2)OCO4)c1O
InChIKey: CHIVTLSRJBPGOP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 306.32, ALogP 2.87, HBA 5, HBD 1, PSA 63.94, QED 0.75
Compound (SMILES): COc1cccc2cc(-c3nnc(S)n3C)oc12
InChIKey: BVHRFZJKRUXLCX-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3G DNA Deaminase Inhibitors via a A3A counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.31, ALogP 2.53, HBA 6, HBD 1, PSA 53.08, QED 0.72
Compound (SMILES): O=C(OCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)c1cc(Cl)cc(Cl)c1
InChIKey: ZZYZDNGAVFFXQF-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 499.35, ALogP 4.44, HBA 6, HBD 0, PSA 76.15, QED 0.38
Compound (SMILES): C=CCOc1c2ccc(C(=O)NCCc3ccc(C)cc3)cc2nn1C
InChIKey: JTCJTCKDSAFZNF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 349.43, ALogP 3.42, HBA 4, HBD 1, PSA 56.15, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)COc2ccc(Br)cc2C)n1
InChIKey: CFRGUPFZWBYURL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.2, ALogP 3.48, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): Cn1c(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)nnc1-c1ccccc1
InChIKey: DGWJRFDRDKSZPH-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.5, ALogP 5.03, HBA 5, HBD 0, PSA 47.78, QED 0.31
Compound (SMILES): Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: YBXVXERMGUCLPM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.45, ALogP 5.03, HBA 3, HBD 2, PSA 58.95, QED 0.7
Compound (SMILES): CC1CCc2nc(NC(=O)CN3CCN(c4ccccc4)CC3)sc2C1
InChIKey: UVWLPUGJZXIFTB-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.52, ALogP 3.03, HBA 5, HBD 1, PSA 48.47, QED 0.9
Compound (SMILES): O=C(Oc1cccc2c(O)nccc12)c1ccccc1
InChIKey: FFWUPFYTTMMSTH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of recombinant full length mouse PARP-2 after 10 mins using [3H]NAD+ by solution-phase assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.27, ALogP 3.16, HBA 4, HBD 1, PSA 59.42, QED 0.57
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(S)=NCCc3ccccc3)CC2)cc1
InChIKey: STSABBCCWFEARJ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 403.57, ALogP 2.83, HBA 3, HBD 1, PSA 52.98, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2csc(Nc3ccccc3)[n+]2Cc2ccccc2)cc1.[Br-]
InChIKey: JRRFESFMGHMBJY-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 388.47, ALogP 5.4, HBA 4, HBD 1, PSA 59.05, QED 0.27
Compound (SMILES): COc1ccccc1N(Cc1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccn2)c1
InChIKey: VEVMOQJBYUXRGF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 487.58, ALogP 5.05, HBA 5, HBD 1, PSA 88.6, QED 0.38
Compound (SMILES): Sc1nnc(-c2cc(-c3ccsc3)[nH]n2)n1-c1cccc2ccccc12
InChIKey: PLDAVGVWKICYIF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 375.48, ALogP 4.83, HBA 6, HBD 2, PSA 59.39, QED 0.44
Compound (SMILES): CC(C)n1cc(CN2CCC(C(=O)Nc3cccc(-c4cccc(Cl)c4)c3)CC2)cn1
InChIKey: WQVWVOQQWVSDKX-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  67300 nM (pChEMBL 4.171999931335449)
Descriptors: MW 436.99, ALogP 5.64, HBA 4, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): COc1cccc2c(O)c3cccc(N)c3nc12
InChIKey: BCNHTZRTLWNPMJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 > 91762 nM (pChEMBL 4.0370001792907715)
Descriptors: MW 240.26, ALogP 2.68, HBA 4, HBD 2, PSA 68.37, QED 0.51