lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCN1CCc2nc(S)nc(O)c2C1
InChIKey: JQIHSNMGBCBRFF-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 255.34, ALogP 0.87, HBA 6, HBD 2, PSA 58.48, QED 0.47
Compound (SMILES): CC(C)CC1(C(=O)NCC2CC2)C=CCN1C(=O)c1ccccc1
InChIKey: NMMWODNBPKJUBV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 326.44, ALogP 3.01, HBA 2, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): Cc1sc(-n2c(C)ccc2C)c(C#N)c1C
InChIKey: WDYUNUCVUSFZSB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.34, ALogP 3.64, HBA 3, HBD 0, PSA 28.72, QED 0.73
Compound (SMILES): COc1c(C(=O)NNC(=O)c2ccccc2)csc1Br
InChIKey: XKTCXRKKDNRJGI-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 355.21, ALogP 2.59, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): O=C(Cn1cccc1C(=O)c1ccccc1)NCc1ccccc1Cl
InChIKey: ZVCQBHOUSKGGHB-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 352.82, ALogP 3.69, HBA 3, HBD 1, PSA 51.1, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2cccc(OS(=O)(=O)N(C)C)c2)cc1
InChIKey: LUXUEXDAQBVPHW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 350.4, ALogP 2.13, HBA 5, HBD 1, PSA 84.94, QED 0.86
Compound (SMILES): COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: OJZPJHGLUOUICM-LFYBBSHMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.32, ALogP 3.38, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): CCN(CC)c1ccc(NS(=O)(=O)c2ccc(-c3cnc(C4CC4)o3)cc2)c(C)c1
InChIKey: AENHWKKJOUKMRL-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 425.55, ALogP 5.17, HBA 5, HBD 1, PSA 75.44, QED 0.54
Compound (SMILES): CC(C)C(OC(=O)c1cc2occc2n1C)C(=O)NCc1ccc2c(c1)OCO2
InChIKey: XXVYUOXCNINBCB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 398.42, ALogP 3, HBA 7, HBD 1, PSA 91.93, QED 0.64
Compound (SMILES): Cc1nn(C)cc1C(C(=O)NC1CCCCC1)N(C(=O)Cc1cccs1)c1ccc(C(C)C)cc1
InChIKey: GPLHSLYYVYUIIU-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 492.69, ALogP 5.68, HBA 5, HBD 1, PSA 67.23, QED 0.44
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc2c(c1)OCCO2
InChIKey: KTRQRVSUCRCSIM-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 487.99, ALogP 4.04, HBA 8, HBD 1, PSA 82.45, QED 0.43
Compound (SMILES): CCN(Cc1cc2ccccc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: CXJYYPNJIGUZTG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.42, ALogP 3.15, HBA 4, HBD 1, PSA 70.5, QED 0.77
Compound (SMILES): CCCC(O)(CCN1CCOCC1)c1ccc(Br)cc1.Cl
InChIKey: GYKRJZLLBDUNQA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 342.28, ALogP 3.16, HBA 3, HBD 1, PSA 32.7, QED 0.86
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc2)c1
InChIKey: RCOQYVFWRQMVSJ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.57, ALogP 5.34, HBA 4, HBD 1, PSA 75.71, QED 0.38
Compound (SMILES): C/C=C/c1ccc(OCCCCN2CCN(CC)CC2)c(OC)c1.O=C(O)C(=O)O
InChIKey: YWJDSJXVFQZWFQ-ZFXMFRGYSA-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  81980 nM (pChEMBL 4.085999965667725)
Descriptors: MW 332.49, ALogP 3.52, HBA 4, HBD 0, PSA 24.94, QED 0.65
Compound (SMILES): Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)c1
InChIKey: IUXJEXGEWOOMJH-DEDYPNTBSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 452.51, ALogP 4.71, HBA 5, HBD 2, PSA 100.06, QED 0.31
Compound (SMILES): Sc1nnc(-c2ccccc2Cl)n1CC1CCCO1
InChIKey: RTJAEEBWUIJOEY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 295.8, ALogP 3.07, HBA 5, HBD 1, PSA 39.94, QED 0.88
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccc(O)cc2)=C(O)O1
InChIKey: DWEOXCBHHOUPLU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 11134.5 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.24, ALogP 2.51, HBA 7, HBD 2, PSA 100.71, QED 0.63
Compound (SMILES): O=C(c1nc2ccccc2s1)N1CCN(c2ccccn2)CC1
InChIKey: GEOUZRZOLPSTCW-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 324.41, ALogP 2.65, HBA 5, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): CCOc1cccc(C(=O)NC(=S)Nc2cccc(C)c2)c1
InChIKey: HCAUFUQQPBGKTA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 3.52, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CCOc1cc(CNc2ccccc2)cc(Br)c1OCC(=O)NC(C)(C)C
InChIKey: IQONWZHODANIIE-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 435.36, ALogP 4.75, HBA 4, HBD 2, PSA 59.59, QED 0.63
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccco1
InChIKey: BCDYFWFMQLBQFC-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 368.41, ALogP 3.28, HBA 4, HBD 1, PSA 79.62, QED 0.77
Compound (SMILES): CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O
InChIKey: ODDMZPMOXQBUAF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 431.47, ALogP 4.53, HBA 6, HBD 1, PSA 92.55, QED 0.37
Compound (SMILES): O=[N+]([O-])c1cccc(NC(S)=Nc2nc(-c3ccccc3Cl)cs2)c1
InChIKey: FEUTVQUHZSJUPC-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 390.88, ALogP 5.4, HBA 5, HBD 2, PSA 80.42, QED 0.21
Compound (SMILES): Cc1nn(Cc2cccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2)c(C)c1Br
InChIKey: OTOOVFDIROSTTJ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 442.4, ALogP 5.01, HBA 3, HBD 1, PSA 46.92, QED 0.72
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)n2CC)SC(C)C3)cc1
InChIKey: YGXUEOHWDHXMQX-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 433.56, ALogP 3.21, HBA 8, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): Cc1ccc(-n2nc3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3n2)cc1
InChIKey: RANZKYPKZMNPOH-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 372.38, ALogP 3.71, HBA 6, HBD 1, PSA 78.27, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3nn(C(C)C)c(=O)c4ccccc34)CC2)cc1C
InChIKey: CJFBUEUGCVDDPZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 468.58, ALogP 2.74, HBA 6, HBD 0, PSA 92.58, QED 0.59
Compound (SMILES): CC(=O)N1C(=O)c2cccc3cccc(c23)C(=O)N1C(C)=O
InChIKey: HWPVMWYMIBWSRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.28, ALogP 1.75, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2)cc1
InChIKey: VREOWRLRPXWEOU-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 390.51, ALogP 3.51, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)Nc1cc(C)on1
InChIKey: OUFKLBMVWQMDQO-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 281.7, ALogP 3.29, HBA 4, HBD 2, PSA 76.39, QED 0.9
Compound (SMILES): C=C1C([C@@]2(C)C(OC(C)=O)CC(=O)O[C@@](C)(COC(C)=O)C2CC(=O)OC)C(OC=O)C(OC(=O)C(OC(C)=O)C(C)CC)[C@]2(C)C(c3ccoc3)CC(=O)C12O
InChIKey: NIDUTZAIIODVCH-KMYLBDCISA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 804.84, ALogP 3.08, HBA 17, HBD 1, PSA 234.54, QED 0.12
Compound (SMILES): COC(=O)CSCc1nc2ccccc2nc1O
InChIKey: SDTKFAMBEJVFCU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 264.31, ALogP 1.74, HBA 6, HBD 1, PSA 72.31, QED 0.85
Compound (SMILES): CN1CCC(N(C)c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: SUWUZUZIVDBESQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.45, ALogP 3.83, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21
InChIKey: FNALSBOLSPRKFR-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 416.5, ALogP 3.48, HBA 6, HBD 1, PSA 86.63, QED 0.61
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)c1
InChIKey: AWEXFOKWMZWMRE-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.84, ALogP 4.66, HBA 4, HBD 1, PSA 60.06, QED 0.74
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIKey: AMFVUEKGIXEMIN-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 522.41, ALogP 4.59, HBA 6, HBD 2, PSA 118.8, QED 0.33
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(F)cc2)c2ccccc2)cc1
InChIKey: YQGHYKQSWMLODW-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 349.41, ALogP 5, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CC=C(c4ccccc4)CC3)C2=O)cc1
InChIKey: CRKNXIKNLIOIJW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 362.43, ALogP 3.12, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): O=C(c1cnc2n(c1=O)CCS2)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: LKIMMKLBJNAGPQ-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.99, ALogP 3.55, HBA 6, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CC1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: PAQOYLONVIDZJD-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 311.34, ALogP 3.37, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): Cn1c(=O)c2c(nc(CN3CCc4ccccc4C3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIKey: COLBYAUGEIQCEY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 449.94, ALogP 2.69, HBA 7, HBD 0, PSA 65.06, QED 0.48
Compound (SMILES): N=C(NOC(=O)c1ccc(F)cc1)c1ccc(Br)cc1
InChIKey: OVPYGWCZTZCEKD-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 tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.15, ALogP 3.28, HBA 3, HBD 2, PSA 62.18, QED 0.5
Compound (SMILES): COC(=O)N1[C@H](C)C=C[C@]1(Cc1ccccc1)C(=O)NCc1ccc(C)o1
InChIKey: XWSMSDONKNNNNB-VFNWGFHPSA-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 368.43, ALogP 3.21, HBA 4, HBD 1, PSA 71.78, QED 0.82
Compound (SMILES): CC(C)Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
InChIKey: HSIZCVDRMNFSIX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 423.51, ALogP 3.13, HBA 6, HBD 0, PSA 65.7, QED 0.65
Compound (SMILES): CN(C)c1nc(C=C(C#N)C#N)c(Cl)n1-c1ccc(F)cc1
InChIKey: HFGHWXXQKWQBJJ-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 315.74, ALogP 3.16, HBA 5, HBD 0, PSA 68.64, QED 0.82
Compound (SMILES): Cc1ccc2nc(O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3c2c1
InChIKey: VDAXHPGBJCRVTD-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 421.48, ALogP 3.65, HBA 6, HBD 1, PSA 86.88, QED 0.53
Compound (SMILES): CCCCCc1ccc(-c2ccc(/C=C/C(=O)O)cc2)nc1
InChIKey: YKTWXCMHHNUDNN-UKTHLTGXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 295.38, ALogP 4.58, HBA 2, HBD 1, PSA 50.19, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)CN1CCC(n2c(C)nc3cc(F)ccc32)CC1
InChIKey: MNAIGPDCLNXHFZ-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.47, ALogP 3.77, HBA 5, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1C(=O)NCc1ccc(C)n1C
InChIKey: PYAONCXSQDDYQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 405.33, ALogP 4.43, HBA 4, HBD 1, PSA 51.85, QED 0.68
Compound (SMILES): COc1ccc2[nH]c3c(N4CCc5ccccc5C4)ncnc3c2c1
InChIKey: AAOZUMUCPQPFAA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.39, ALogP 3.68, HBA 4, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccccc1
InChIKey: GSMUXMUMERCXHJ-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 306.39, ALogP 4.04, HBA 5, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): COc1ccc2cc(C(=O)c3ccccc3)c(=O)oc2c1
InChIKey: HYORIVUCOQKMOC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 280.28, ALogP 3.03, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): COc1cccc(Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
InChIKey: PETABCGTHAVCGD-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 387.83, ALogP 2.83, HBA 7, HBD 2, PSA 104.29, QED 0.67
Compound (SMILES): CSc1ccc(/C=C/c2nc3ccccc3n2S(=O)(=O)c2ccc(F)c(C)c2)cc1
InChIKey: GZRWXGLIZSBRLS-NTEUORMPSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.55, ALogP 5.61, HBA 5, HBD 0, PSA 51.96, QED 0.38
Compound (SMILES): CCn1c(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)nnc1-c1ccccc1
InChIKey: NCRVWACIVRPBSD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.64, ALogP 6.28, HBA 7, HBD 1, PSA 72.7, QED 0.27
Compound (SMILES): COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: SLZZFYSMCUJPDQ-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 397.34, ALogP 1.93, HBA 7, HBD 2, PSA 136.87, QED 0.33
Compound (SMILES): Cn1c(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ccccc3c2=O)nc2ccccc21
InChIKey: AGBKCOAATCRWNI-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 449.47, ALogP 3.11, HBA 7, HBD 0, PSA 90.09, QED 0.39
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)sc3ccccc32)cc1
InChIKey: SDNZGKCNHJCEGF-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 419.53, ALogP 2.73, HBA 6, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1
InChIKey: SPLZRSRRIMQWFP-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.36, ALogP 2.84, HBA 6, HBD 0, PSA 55.97, QED 0.58
Compound (SMILES): Cc1cccc(CNc2cc(-c3cccc(C#N)c3)ncn2)c1
InChIKey: YVAUFXHAHHUNJL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.37, ALogP 3.94, HBA 4, HBD 1, PSA 61.6, QED 0.79
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)N2CCc3ccccc32)n1CCc1ccccc1
InChIKey: BVPUMLYZFXJADI-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 457.6, ALogP 4.13, HBA 6, HBD 0, PSA 55.95, QED 0.37
Compound (SMILES): C=CCc1cccc2cc(C(=O)N(CC)CC)c(=O)oc12
InChIKey: ILORJAMVXUFWIF-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.34, ALogP 3, HBA 3, HBD 0, PSA 50.52, QED 0.63
Compound (SMILES): Brc1ccc(-c2nnc(-c3ccccc3)o2)o1
InChIKey: FJVPTCFXZKEKGM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.1, ALogP 3.76, HBA 4, HBD 0, PSA 52.06, QED 0.72
Compound (SMILES): O=C(c1cc(-c2cccs2)on1)N1CCCc2ccccc21
InChIKey: QJSFDGGWWSYVEN-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.38, ALogP 4, HBA 4, HBD 0, PSA 46.34, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCc2ccccc2)[nH]c2c1C(=O)CC(c1ccco1)C2
InChIKey: POCFCSWCKQCOOT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.39, ALogP 4.19, HBA 4, HBD 1, PSA 72.3, QED 0.72
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2
InChIKey: JQYLIGHHVGCTPR-BPNDGJTPSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 384.52, ALogP 3.49, HBA 5, HBD 1, PSA 54.7, QED 0.82
Compound (SMILES): COc1ccc(N=Nc2ccc(N)nc2N)cc1
InChIKey: ZYFQLPWMMMZNRY-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 243.27, ALogP 2.67, HBA 6, HBD 2, PSA 98.88, QED 0.81
Compound (SMILES): Cn1cc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)c2ccccc21
InChIKey: RWAZSUHHJMXJSR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 422.45, ALogP 4.05, HBA 8, HBD 0, PSA 98.62, QED 0.42
Compound (SMILES): C=CCSc1nnc2c(n1)OC=Nc1ccccc1-2
InChIKey: TWOXIZRBEBZPRL-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 270.32, ALogP 2.87, HBA 6, HBD 0, PSA 60.26, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc(C2CC2)nc(N)c1C#N
InChIKey: SRHTVXRBPHUEGQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 265.32, ALogP 3.09, HBA 4, HBD 1, PSA 71.93, QED 0.93
Compound (SMILES): COCCNc1nnc(SCC(=O)Nc2sc3c(c2C(=O)c2ccccc2)CCCC3)s1
InChIKey: YIQJYGJDOYPHQS-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 488.66, ALogP 4.5, HBA 9, HBD 2, PSA 93.21, QED 0.25
Compound (SMILES): CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
InChIKey: PQPWKQHDJXKOEX-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.45, ALogP 3.77, HBA 7, HBD 1, PSA 77.63, QED 0.5
Compound (SMILES): COc1cc2cc(/C=C/C(=O)c3ccco3)c(Cl)nc2cc1OC
InChIKey: QJYJKKXYHKRBKK-AATRIKPKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.77, ALogP 4.39, HBA 5, HBD 0, PSA 61.56, QED 0.39
Compound (SMILES): CCn1c(C(=O)NCc2ccccc2Br)cc2oc3ccccc3c21
InChIKey: AJHISXHLIWFETN-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 397.27, ALogP 5.1, HBA 3, HBD 1, PSA 47.17, QED 0.52
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cccc2N1CCOCC1
InChIKey: QTROOPIDMCZQBL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP 2.3, HBA 4, HBD 0, PSA 46.61, QED 0.69
Compound (SMILES): CC(C)(CS(=O)(=O)[O-])NC(=O)CC[N+](C)(C)CCO
InChIKey: LUUUARBSUWGBDK-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 296.39, ALogP -1.11, HBA 5, HBD 2, PSA 106.53, QED 0.44
Compound (SMILES): CCCOc1ccc(OCCOCCN2CCc3ccccc3C2)cc1
InChIKey: ABEGEZWDEVDBPF-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 355.48, ALogP 3.93, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCc4c[nH]c5cc(F)ccc45)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: BKNCPHNRWRSOTI-JZIVADLGSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 688.8, ALogP 6.16, HBA 6, HBD 1, PSA 96.87, QED 0.19
Compound (SMILES): COCc1n[nH]c2c1C(c1ccsc1)C(C#N)=C(N)O2
InChIKey: WRZBCZFMZNBEBF-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 288.33, ALogP 1.84, HBA 6, HBD 2, PSA 96.95, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccc(C)cc3)n2)CC1
InChIKey: CLLPXGLSNMQJCK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 405.51, ALogP 2.84, HBA 8, HBD 2, PSA 92.43, QED 0.65
Compound (SMILES): CCC(Sc1ccc2nnc(-c3ccc(F)cc3)n2n1)C(=O)O
InChIKey: NPZNJYWZTLCDLC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.36, ALogP 2.89, HBA 6, HBD 1, PSA 80.38, QED 0.72
Compound (SMILES): CC(C)(C)c1c(Cl)c(O)c(-c2ccccc2)c(=O)n1-c1ccccc1
InChIKey: SXCMNKSDLJDFTB-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 353.85, ALogP 5.16, HBA 3, HBD 1, PSA 42.23, QED 0.69
Compound (SMILES): CCN1C(=O)C(=C(O)CC2NCCc3ccccc32)C(=O)N(CC)C1=S
InChIKey: AAOKNWAIIJNJIM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 2.07, HBA 5, HBD 2, PSA 72.88, QED 0.37
Compound (SMILES): O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)Nc1ccccc1C(=O)O
InChIKey: QPFSDFFLHBYCIJ-NPDFUIFFSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 4368 nM (pChEMBL 5.360000133514404)
Descriptors: MW 408.44, ALogP 3.62, HBA 5, HBD 2, PSA 103.78, QED 0.71
Compound (SMILES): COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC
InChIKey: KTQLQQCBMXSAIR-CPNJWEJPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.45, ALogP 4.02, HBA 6, HBD 2, PSA 119.8, QED 0.31
Compound (SMILES): CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: FHYSENNAGROFEP-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 432.32, ALogP 3.96, HBA 3, HBD 3, PSA 87.3, QED 0.6
Compound (SMILES): O=C1C=C(c2ccc(Cl)cc2)C(=O)N1Nc1ccccc1
InChIKey: HKBBRGVRPBTDEA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 298.73, ALogP 3.12, HBA 3, HBD 1, PSA 49.41, QED 0.89
Compound (SMILES): CC(/C=C/c1ccc(Cl)o1)=C\C(=O)O
InChIKey: CMGZBBDULSFUFW-BLWKUPHCSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 212.63, ALogP 2.98, HBA 2, HBD 1, PSA 50.44, QED 0.62
Compound (SMILES): Cc1[nH]c2ccccc2c1C(=O)C(C)OC(=O)c1ccc([N+](=O)[O-])o1
InChIKey: MAGUSOKLJRRXNZ-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 342.31, ALogP 3.41, HBA 6, HBD 1, PSA 115.44, QED 0.33