lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(C(=O)N2CCc3ccccc3C2)cc1)S(C)(=O)=O
InChIKey: LAIOJEMHIJOIQX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.44, ALogP 2.28, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2cc1OC
InChIKey: FADKQGLCXGXHGK-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 468.53, ALogP 4.23, HBA 6, HBD 2, PSA 87.16, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1ccc(OC(=O)c2oc3ccccc3c2C)c(OC)c1
InChIKey: VSSKPDOVYLOWLY-XTCLZLMSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 505.52, ALogP 5.39, HBA 9, HBD 1, PSA 116.79, QED 0.27
Compound (SMILES): O=C(NCc1ccccn1)c1cc2ccccc2oc1=O
InChIKey: OPOWDKHBUXIGGC-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 280.28, ALogP 2.12, HBA 4, HBD 1, PSA 72.2, QED 0.75
Compound (SMILES): O=C1OCCN1C(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C(c2cccc(Cl)c2)=NN1c1ccccc1
InChIKey: DVJUZEWHOZVUAG-FYYLOGMGSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 480.35, ALogP 5.35, HBA 5, HBD 0, PSA 62.21, QED 0.51
Compound (SMILES): O=C(COc1ccc(C(=S)N2CCOCC2)cc1Cl)Nc1ccccc1Cl
InChIKey: RMCFIIXJBCTUCS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 425.34, ALogP 4.02, HBA 4, HBD 1, PSA 50.8, QED 0.73
Compound (SMILES): Cc1cc(C(F)(F)F)nc(SCCN2CCOCC2)c1C#N
InChIKey: SDOFETOHPRCXKT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.36, ALogP 2.7, HBA 5, HBD 0, PSA 49.15, QED 0.79
Compound (SMILES): COc1cc(/C=C2\SC(=N)N(c3ccc(F)cc3)C2=O)ccc1O
InChIKey: VJFSYLSQDUCJAY-ZMMCEODWSA-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 344.37, ALogP 3.6, HBA 5, HBD 2, PSA 73.62, QED 0.83
Compound (SMILES): O=C(Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1
InChIKey: GIUVRWFYNOIRLR-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 473.43, ALogP 6.17, HBA 6, HBD 1, PSA 98.27, QED 0.27
Compound (SMILES): COc1ccc2c(c1)oc(=O)c1ccccc12
InChIKey: BSGMHOUSWFFEMZ-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 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.47
Compound (SMILES): Cc1cccc2sc(NNC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)nc12
InChIKey: OGQZDQLJGGMHSN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 478.6, ALogP 4.11, HBA 6, HBD 2, PSA 91.4, QED 0.42
Compound (SMILES): CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2cccs2)c1N
InChIKey: XXUALBYYGUWPDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 400.46, ALogP 1.89, HBA 8, HBD 3, PSA 124.16, QED 0.53
Compound (SMILES): Cc1cnn(C(S)=NCc2ccco2)c1
InChIKey: GQACGORRCQPKTN-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 221.28, ALogP 2.12, HBA 4, HBD 1, PSA 43.32, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(F)cc2)n1
InChIKey: HKSKNTROGMGELW-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 245.26, ALogP 3.17, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1
InChIKey: NGYYHWDFIZTGMZ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.31, ALogP 2.52, HBA 5, HBD 0, PSA 89.75, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1nnc(-c2ccccc2F)o1
InChIKey: HOTJKDIJCJUNAA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 268.25, ALogP 3.11, HBA 4, HBD 0, PSA 55.99, QED 0.68
Compound (SMILES): CCN(C1CCCCC1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCN(CCC#N)CC2)cc1
InChIKey: YDKXHIARYXSFGW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 468.65, ALogP 2.25, HBA 6, HBD 0, PSA 101.79, QED 0.58
Compound (SMILES): O=C(NNC(=O)c1ccccc1O)c1ccc(Cl)cc1
InChIKey: AQVSOQCEJLFIBA-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 290.71, ALogP 2.12, HBA 3, HBD 3, PSA 78.43, QED 0.74
Compound (SMILES): Cc1ccc2cc(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccco3)c(O)nc2c1C
InChIKey: LHTCAGAAAATYPB-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 498.54, ALogP 4.12, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): COC(=O)NC(=C(Cl)Cl)S(=O)(=O)c1ccccc1
InChIKey: KPKDXADJROGJBA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 310.16, ALogP 2.42, HBA 4, HBD 1, PSA 72.47, QED 0.93
Compound (SMILES): CC[C@@H](C)[C@@H](CO[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
InChIKey: PGOKBMWPBDRDGN-ZXGKGEBGSA-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 559.8, ALogP 1.75, HBA 9, HBD 4, PSA 136.82, QED 0.16
Compound (SMILES): CCN(Cc1cc2cc(C)ccc2nc1O)C(=O)c1cccc(OC)c1
InChIKey: SFXRDCJPWONHAJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 350.42, ALogP 3.92, HBA 4, HBD 1, PSA 62.66, QED 0.76
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc(Br)cc2)cc1OC
InChIKey: DTBUGEQIDMRDPR-KTKRTIGZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.22, ALogP 4.27, HBA 4, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): CCC(=O)Oc1ccc(C(=O)Nc2cccc(C(=O)c3ccccc3)c2)cc1
InChIKey: JSVITRVLLZWQBV-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 = 32830 nM (pChEMBL 4.480000019073486)
Descriptors: MW 373.41, ALogP 4.49, HBA 4, HBD 1, PSA 72.47, QED 0.39
Compound (SMILES): CC(C)CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIKey: PTQDFAXMKOMWQD-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  22350 nM (pChEMBL 4.651000022888184)
Descriptors: MW 376.46, ALogP 3.28, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ncc(Cc3ccc(SC(F)F)cc3)s2)cc1
InChIKey: MLXIDVMBHDPBJY-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 390.48, ALogP 5.61, HBA 4, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): Cc1cc(C(=O)C(=O)Nc2ccccc2)c(C)n1-c1ccc(N2CCOCC2)c(Cl)c1
InChIKey: CMJSEJIBHXBGEG-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 437.93, ALogP 4.41, HBA 5, HBD 1, PSA 63.57, QED 0.47
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(C)=O)cc23)cc1
InChIKey: SJMJTLKFXSIITA-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 428.49, ALogP 5.46, HBA 5, HBD 1, PSA 69.68, QED 0.42
Compound (SMILES): Brc1ccc(-c2cn3nc4c(nc3n2)CCCC4)cc1
InChIKey: CLBFAKALONTKBD-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 329.2, ALogP 3.43, HBA 4, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cc1cccc(CNc2ncncc2-c2cccnc2)c1
InChIKey: LKFUFUVCFANCRO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 3.46, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Cc1c(C(=O)OC2CCCCC2)sc2ncnc(O)c12
InChIKey: QOZSGXJAXZWMTC-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 292.36, ALogP 3.19, HBA 6, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): Cc1c(O)c(=O)ccn1Cc1ccccc1
InChIKey: DJXFYXVBMAAEKZ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 215.25, ALogP 1.91, HBA 3, HBD 1, PSA 42.23, QED 0.83
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)CSc3nc4ccccc4o3)n2)cc1
InChIKey: ZUGCONAZZVIPGT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.48, ALogP 4.99, HBA 6, HBD 1, PSA 68.02, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)Nc2cccc(O)c2)cc1C
InChIKey: DWNLQUKAOOXVAT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 271.32, ALogP 3.03, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): COC(=O)[C@@]1(Cc2ccccc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4ccccn4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: SLXBZJQDAMXJIN-OXSWOZIASA-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 602.74, ALogP 4.93, HBA 6, HBD 0, PSA 84.74, QED 0.27
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1sc2c(c1C(N)=O)CCCCC2
InChIKey: JUBQUTBEDDTLHX-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 333.41, ALogP 2.97, HBA 5, HBD 2, PSA 98.22, QED 0.84
Compound (SMILES): Cn1nc([N+](=O)[O-])nc1Sc1nnc(-c2ccccc2)o1
InChIKey: DKEDPTHWDLKTQQ-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 304.29, ALogP 1.92, HBA 9, HBD 0, PSA 112.77, QED 0.53
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1Cc1ccc(-c2nnco2)cc1
InChIKey: ILHXOVKTOROISJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.4, ALogP 3.6, HBA 5, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): Cc1noc(C)c1CSc1ccc2ccccc2n1
InChIKey: RCSCFMILKZSYQJ-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 270.36, ALogP 4.13, HBA 4, HBD 0, PSA 38.92, QED 0.67
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccc(S(C)(=O)=O)cc4)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: YTCAVUUCEAZBPM-BZZCMJIQSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 669.8, ALogP 4.22, HBA 8, HBD 0, PSA 115.22, QED 0.25
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(C)c(=O)n3C)cc1F
InChIKey: AUDOWKNXSQNFAK-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 377.4, ALogP 1.49, HBA 6, HBD 1, PSA 90.17, QED 0.75
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CC2C(=O)OCCN2CC)cc1
InChIKey: OCYJRBVZHNYXBF-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 334.37, ALogP 1.44, HBA 6, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)Sc1ccc(NC(C)=O)cc1)oc1ccccc12
InChIKey: SAPMRIJLGBJLJJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 806.24 nM (pChEMBL 6.090000152587891)
Descriptors: MW 434.52, ALogP 5.67, HBA 5, HBD 2, PSA 80.57, QED 0.38
Compound (SMILES): O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)Nc1cccc(C(F)(F)F)c1
InChIKey: BBJZUVSSUKOHDO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 547.37, ALogP 5.14, HBA 4, HBD 3, PSA 88.69, QED 0.3
Compound (SMILES): Cc1ccc(C(=O)NNC(=O)c2cc3cc4ccccc4nc3s2)cc1
InChIKey: KZMWUDMIZXUWCJ-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 361.43, ALogP 3.83, HBA 4, HBD 2, PSA 71.09, QED 0.53
Compound (SMILES): c1ccc(-c2ccccc2-c2nc(-c3ccncc3)no2)cc1
InChIKey: BXSIJLJCBLJNIN-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 299.33, ALogP 4.47, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIKey: IAWRLXLPJXIVDL-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 360.8, ALogP 3.48, HBA 4, HBD 2, PSA 84.5, QED 0.77
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC3)C=C2C1=O
InChIKey: MAEGKPSQKBHFKZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.56, ALogP 4.8, HBA 6, HBD 0, PSA 63.68, QED 0.5
Compound (SMILES): CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)N=C1SCC(=O)NCc1ccco1
InChIKey: UOZDIZUOHWKNJW-YBEGLDIGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.5, ALogP 2.91, HBA 7, HBD 1, PSA 93.37, QED 0.65
Compound (SMILES): Cc1nc(SCC(=O)OCc2ccccc2)c(C#N)c(-c2ccccc2)c1C(=O)Nc1ccccc1
InChIKey: ALGGRBANSLXLNQ-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 493.59, ALogP 6.02, HBA 6, HBD 1, PSA 92.08, QED 0.24
Compound (SMILES): Nc1cc(CN2C(=O)c3ccccc3C2=O)cc(Cl)c1O
InChIKey: ROCPTMBJHXPFIQ-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 302.72, ALogP 2.42, HBA 4, HBD 2, PSA 83.63, QED 0.51
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccc(C(F)(F)F)cc2)cc1
InChIKey: COBDEDAHCPSQHT-DHQHLYBYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 573.7, ALogP 8.56, HBA 3, HBD 0, PSA 29.54, QED 0.28
Compound (SMILES): O=C(CSc1ccc2nnc(-c3cccnc3)n2n1)NCc1ccco1
InChIKey: FDEWQFQENFSTNH-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 366.41, ALogP 2.19, HBA 8, HBD 1, PSA 98.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(C)N(CC2CCCO2)C(=O)/C1=C\c1ccc(O)cc1
InChIKey: ZMABZAJKQAKIRW-YBEGLDIGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  24970 nM (pChEMBL 4.603000164031982)
Descriptors: MW 343.38, ALogP 2.24, HBA 5, HBD 1, PSA 76.07, QED 0.67
Compound (SMILES): O=C(CCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccc(C(=O)O)cc1
InChIKey: PZEAOHTUVQYNJE-GHRIWEEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05209
Assay: PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST using pCAP in a fluorescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.52, ALogP 4, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1cc(-c2onc3ccc(Br)cc23)cc(OC)c1OC
InChIKey: GVMJKGBKSBNKKG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.2, ALogP 4.28, HBA 5, HBD 0, PSA 53.72, QED 0.69
Compound (SMILES): Oc1ccc(CNc2ccccc2O)cc1
InChIKey: CUXRKYKPFBCCMM-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 215.25, ALogP 2.71, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccc2c(c1)OCCCO2
InChIKey: NMQQGVOUVVSYHF-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 282.34, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): O=C1c2ccccc2C(=O)C1c1ccncc1
InChIKey: XSPDDUQLHWGPSP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 223.23, ALogP 2.24, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccco2)cc1
InChIKey: VFLNWSMGLXOTFO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 260.25, ALogP 1.98, HBA 5, HBD 2, PSA 84.55, QED 0.5
Compound (SMILES): COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1
InChIKey: PUHTZCALJKETCU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.44, ALogP 3.15, HBA 4, HBD 2, PSA 59.59, QED 0.79
Compound (SMILES): O=C(Nc1nc(-c2cccs2)cs1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIKey: QSAFLKVQXAUOST-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 433.58, ALogP 4.3, HBA 6, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CCOC(=O)c1sc(NC(=O)CSc2nncs2)c(C(=O)OCC)c1C
InChIKey: LIXAGLFVKSKDAH-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.52, ALogP 2.99, HBA 10, HBD 1, PSA 107.48, QED 0.52
Compound (SMILES): CC1=C(/C=C\C(C)=C\C=C/C(C)=C/C(=O)O)C(C)(C)CCC1
InChIKey: SHGAZHPCJJPHSC-ZCYUIQHQSA-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 300.44, ALogP 5.6, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
InChIKey: MDPAQPYNOHNONP-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 417.44, ALogP 2.88, HBA 7, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COC(=O)c1c(-c2ccccc2)csc1NC(=O)C1CC=CCC1C(=O)O
InChIKey: CVERJTCOVKUCKG-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 385.44, ALogP 3.81, HBA 5, HBD 2, PSA 92.7, QED 0.6
Compound (SMILES): O=Cc1c(OCc2ccccc2)ccc2ccccc12
InChIKey: VEMDBXGFPCYWJJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 262.31, ALogP 4.23, HBA 2, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1
InChIKey: RXTRJDSQWVCBET-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 320.27, ALogP 3.76, HBA 5, HBD 1, PSA 63.84, QED 0.79
Compound (SMILES): CC1CN=C(Nc2cccc3ccccc23)S1
InChIKey: QXBHTSCSNCJFDH-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 242.35, ALogP 3.74, HBA 3, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): CCOC(=O)CSc1nnc(CSc2nc(O)c3c4c(sc3n2)CCCC4)n1-c1ccccc1
InChIKey: VKNPWYCLHYVCPC-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.67, ALogP 4.8, HBA 11, HBD 1, PSA 103.02, QED 0.2
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cccc([N+](=O)[O-])c1C
InChIKey: DXCJPVMSHPSMOJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.75, ALogP 4.21, HBA 4, HBD 2, PSA 93.5, QED 0.65
Compound (SMILES): CCOC(=O)c1cnc2ccc(Cl)cc2c1NCCN(C)C
InChIKey: VMBOCMMBCXYKOC-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 321.81, ALogP 3.04, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)C32)cc1
InChIKey: NCWZIVGNXOOUHR-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 369.46, ALogP 5.04, HBA 3, HBD 0, PSA 46.5, QED 0.71
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)C1COc2ccccc2O1
InChIKey: UJQWTYBGEWAHFC-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 307.29, ALogP 1.83, HBA 7, HBD 1, PSA 103.59, QED 0.69
Compound (SMILES): CCOC(=O)CC1(C)SC(NC(C)=O)=NN1C(C)=O
InChIKey: BGQRRQSEQJFTJN-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 287.34, ALogP 0.66, HBA 6, HBD 1, PSA 88.07, QED 0.77
Compound (SMILES): CN1/C(=C\C(=O)Nc2ccc(Br)cc2)C(C)(C)c2ccccc21
InChIKey: XDMWKFOUIVOEDL-ATVHPVEESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 371.28, ALogP 4.7, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): O=[N+]([O-])c1ccccc1SN1CCOCC1
InChIKey: OPGVYCMZBAGJPD-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.28, ALogP 1.93, HBA 5, HBD 0, PSA 55.61, QED 0.46
Compound (SMILES): CCOC(=O)c1cc(C(=O)OCC)cc(-n2cc(O)c(C(=O)OCC)n2)c1
InChIKey: ZBORQOLOIKMONX-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 376.37, ALogP 2.11, HBA 9, HBD 1, PSA 116.95, QED 0.58
Compound (SMILES): C=CCn1c(SCC(=O)Nc2cc3oc4ccccc4c3cc2OC)nnc1-c1cnccn1
InChIKey: HDCVYPKOQQHUOW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 472.53, ALogP 4.56, HBA 9, HBD 1, PSA 107.96, QED 0.26
Compound (SMILES): C=CCn1c(C)cc(C(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)c1C
InChIKey: XMFCRGZKGLVMKD-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.39, ALogP 2.58, HBA 6, HBD 1, PSA 94.19, QED 0.54
Compound (SMILES): O=C(NC(=O)c1ccc(F)cc1)Nc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIKey: VLTFUABQWJQXOS-UHFFFAOYSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule activators of the MazEF TA System via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 410.35, ALogP 4.32, HBA 5, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): Fc1cccc(Cl)c1Cn1nnc2c(NCc3ccccn3)ncnc21
InChIKey: DFZGSAYPONLNOJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.79, ALogP 3.07, HBA 7, HBD 1, PSA 81.41, QED 0.58
Compound (SMILES): CCC/C=C(\CCC)C(NS(=O)(=O)c1cccs1)c1ccc(C(=O)OC)cc1
InChIKey: YHWFKGRHVXBCSC-CXUHLZMHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 421.58, ALogP 5.08, HBA 5, HBD 1, PSA 72.47, QED 0.43
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1F
InChIKey: BCXLEBYXVNKHMA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 464.47, ALogP 2.23, HBA 7, HBD 1, PSA 119.08, QED 0.47
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2ccncc2)c1
InChIKey: DWHKITNSIJVTQF-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.28, ALogP 2.08, HBA 4, HBD 2, PSA 75.07, QED 0.49
Compound (SMILES): COc1ccc(C2=CC3=C(Br)C(=O)C(C)(OC(=O)c4ccco4)C(=O)C3=CO2)cc1
InChIKey: KZTBCSFQVFKLLO-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 35898 nM (pChEMBL 4.449999809265137)
Descriptors: MW 471.26, ALogP 3.96, HBA 7, HBD 0, PSA 92.04, QED 0.49
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(N3C(=O)CCC3=O)sc2c1
InChIKey: YEYDYIJRNDRBMD-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 419.38, ALogP 4.22, HBA 5, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)Nc1nnc(/C=C/c2ccccc2)s1
InChIKey: ZXXPCZJLWGPCBK-IZZDOVSWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.84, ALogP 5.01, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc3c4c(ncn3n2)-c2ccccc2CC42CCCC2)cc1
InChIKey: BEKCYTFOMFBKPU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.44, ALogP 4.53, HBA 5, HBD 1, PSA 63.31, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(C(=O)CCn3c(=S)[nH]c4cc5c(cc4c3=O)OCO5)CC2C)c1
InChIKey: RTFHNTOMGOWHKP-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.56, ALogP 3.22, HBA 7, HBD 1, PSA 79.8, QED 0.6