lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(Nc2oc(-c3ccco3)nc2C#N)cc1
InChIKey: KGZYPBULMXIVMH-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 295.3, ALogP 3.95, HBA 6, HBD 1, PSA 84.22, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccs3)on2)nn1Cc1ccc(Cl)cc1
InChIKey: YIDDHVXSPBHXFX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 398.88, ALogP 4.86, HBA 6, HBD 1, PSA 72.95, QED 0.52
Compound (SMILES): CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC
InChIKey: CNQUKOJNLRDQBY-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.46, ALogP 1.89, HBA 6, HBD 1, PSA 98.71, QED 0.86
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2
InChIKey: RLRNPHISVAQKAJ-ACCUITESSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.34, ALogP 4.13, HBA 3, HBD 2, PSA 70.42, QED 0.75
Compound (SMILES): O=C(Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12)c1ccc(F)cc1
InChIKey: ZOOMXEUOHHQYSZ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3109 nM (pChEMBL 5.510000228881836)
Descriptors: MW 400.84, ALogP 4.08, HBA 5, HBD 0, PSA 51.66, QED 0.49
Compound (SMILES): CN(C)Cc1c(O)c(Cl)cc2c3c(c(=O)oc12)CCCC3
InChIKey: ZAEWDKBDPROWRW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 307.78, ALogP 3.09, HBA 4, HBD 1, PSA 53.68, QED 0.87
Compound (SMILES): CC(C)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2C=CCC21
InChIKey: BHMAAIAPZUZRTC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 308.77, ALogP 4.06, HBA 4, HBD 2, PSA 75.4, QED 0.37
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2cccs2)cc1
InChIKey: FVTLKKXKLCRCRQ-CMDGGOBGSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 243.33, ALogP 3.87, HBA 3, HBD 1, PSA 29.1, QED 0.65
Compound (SMILES): COc1ccc2nc(O)c(CN(Cc3ccccc3OC)Cc3nnnn3CC3CCCO3)cc2c1
InChIKey: LPJMIKGVKUXFKJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.56, ALogP 3.33, HBA 10, HBD 1, PSA 107.65, QED 0.36
Compound (SMILES): CCCCS(=O)(=O)/C=C\C=C/S(=O)(=O)CCCC
InChIKey: AWAPBXGSDGWNHK-OXAWKVHCSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.44, ALogP 2.44, HBA 4, HBD 0, PSA 68.28, QED 0.61
Compound (SMILES): N#Cc1cccc(-c2cc(NCc3cccnc3)ncn2)c1
InChIKey: CGBXUOUMCZINOY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.33, ALogP 3.02, HBA 5, HBD 1, PSA 74.49, QED 0.8
Compound (SMILES): O=c1c(-c2ccc(Cl)cc2)nc2cnc(Nc3ccccc3)nc2n1C[C@H]1CCCO1
InChIKey: KWBNDLSDVVMUEV-GOSISDBHSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 433.9, ALogP 4.43, HBA 7, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(Cc4cc(F)cc5c4OCOC5)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: UATPTRKWMFZYHE-QGHDBFBESA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 693.77, ALogP 5.35, HBA 8, HBD 0, PSA 99.54, QED 0.23
Compound (SMILES): C=CCNc1oc(/C=C/c2ccccc2)nc1C#N
InChIKey: WARZERDBFRTWKA-CMDGGOBGSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 23520 nM (pChEMBL 4.630000114440918)
Descriptors: MW 251.29, ALogP 3.31, HBA 4, HBD 1, PSA 61.85, QED 0.83
Compound (SMILES): COC(=O)c1ccc(OCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)cc1
InChIKey: DUNRFENRDPENEZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 395.38, ALogP 1.17, HBA 8, HBD 2, PSA 138.43, QED 0.57
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)o1)c1nnc(-c2ccccc2)o1
InChIKey: YVLAALJJTKYCFZ-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 364.39, ALogP 3.76, HBA 8, HBD 0, PSA 94.91, QED 0.38
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: ICJYMTLBNNQGCK-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  90551 nM (pChEMBL 4.043000221252441)
Descriptors: MW 445.37, ALogP 5.18, HBA 5, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccccc1CO2
InChIKey: GTFOTXQFXHOBJY-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 240.26, ALogP 2.82, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): O=C(Nc1cccc(F)c1)c1coc(=O)c(Br)c1
InChIKey: HOCMPYZCTOOHOQ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.09, ALogP 2.79, HBA 3, HBD 1, PSA 59.31, QED 0.93
Compound (SMILES): O=C1/C(=C/c2ccccc2[N+](=O)[O-])COc2ccccc21
InChIKey: ZYWKDZFDUPWFBV-FMIVXFBMSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 281.27, ALogP 3.25, HBA 4, HBD 0, PSA 69.44, QED 0.48
Compound (SMILES): CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
InChIKey: GINHARQEZJAYHT-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 389.43, ALogP 3.3, HBA 6, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1
InChIKey: FTSCAFCBIYERSG-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 300.41, ALogP 4.43, HBA 4, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): CCCCCCc1ccc(-c2ncc(N)cn2)cc1
InChIKey: XSCOPVUZVBHGEY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 255.36, ALogP 3.85, HBA 3, HBD 1, PSA 51.8, QED 0.8
Compound (SMILES): CN1CCc2c(sc3c2C(=O)NC(c2ccccn2)N3)C1
InChIKey: CMBLACABHYQMGR-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 = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.39, ALogP 1.99, HBA 5, HBD 2, PSA 57.26, QED 0.85
Compound (SMILES): COC(=O)c1c(C#N)c(N)nc2c1CCCC2
InChIKey: KTHIJTUJUXPDDZ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 231.25, ALogP 1.2, HBA 5, HBD 1, PSA 89, QED 0.73
Compound (SMILES): Cc1cc(Sc2ncnc(N)c2[N+](=O)[O-])ncn1
InChIKey: CRZKXAVOSBDDBX-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 264.27, ALogP 1.22, HBA 8, HBD 1, PSA 120.72, QED 0.5
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1
InChIKey: YPJNKFOJKONRND-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 349.82, ALogP 2.87, HBA 5, HBD 1, PSA 65.9, QED 0.92
Compound (SMILES): Nc1nc2ccc(-c3nc4ccccc4o3)cc2s1
InChIKey: MDRFRNBHBAVMDP-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.31, ALogP 3.69, HBA 5, HBD 1, PSA 64.94, QED 0.57
Compound (SMILES): CC(=O)OCC1OC(C#CCCCc2ccccc2)C=CC1OC(C)=O
InChIKey: CHWHBBOVPMCRRT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 356.42, ALogP 2.83, HBA 5, HBD 0, PSA 61.83, QED 0.34
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(Cl)cn1
InChIKey: KCWMMCLQYIJURW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 331.59, ALogP 4.06, HBA 3, HBD 1, PSA 51.22, QED 0.92
Compound (SMILES): Cc1ccc(CNc2ncc(-c3ccc4c(c3)OCO4)n2C)cc1.O=C(O)C(=O)O
InChIKey: VMURYOZQRHOCRB-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 321.38, ALogP 3.74, HBA 5, HBD 1, PSA 48.31, QED 0.8
Compound (SMILES): Cc1cccnc1Nc1nc(-c2ccc(O)c(O)c2)cs1
InChIKey: UPHYVKGODXLYCF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.36, ALogP 3.67, HBA 6, HBD 3, PSA 78.27, QED 0.64
Compound (SMILES): CN(C)CCCN(C(=O)c1ccc2c(c1)CCCC2)c1nc2ccc(Cl)cc2s1.Cl
InChIKey: SAFJORWRJKAQBU-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 428, ALogP 5.43, HBA 4, HBD 0, PSA 36.44, QED 0.53
Compound (SMILES): CCc1nc(N2CCC(C)CC2)c2oc3ccccc3c2n1.Cl
InChIKey: JEALIGUCDJJFRY-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 295.39, ALogP 4.17, HBA 4, HBD 0, PSA 42.16, QED 0.71
Compound (SMILES): O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
InChIKey: ZULBKXYQNMBEJG-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 365.3, ALogP 3.59, HBA 7, HBD 3, PSA 134.04, QED 0.21
Compound (SMILES): CCOC(=O)c1c(CN2CCOCC2)n(-c2ccccc2)c2cc(Br)c(O)cc12.Cl
InChIKey: SOSYXINOWQRFOZ-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 459.34, ALogP 4.11, HBA 6, HBD 1, PSA 63.93, QED 0.58
Compound (SMILES): COc1ccc(COc2cc(-c3cccc(OC)c3)nc3ccc(NC(=O)c4ccc(OC)cc4)cc23)cc1
InChIKey: NZTULZNHJRQSHX-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 520.59, ALogP 6.76, HBA 6, HBD 1, PSA 78.91, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)c1nc(/C=C/c2ccccc2)oc1NCc1ccccc1
InChIKey: IGDOAXDUJOEUBU-FOCLMDBBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 412.43, ALogP 5.35, HBA 6, HBD 1, PSA 73.59, QED 0.45
Compound (SMILES): Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
InChIKey: GAHQFNDOSBCDJM-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 374.44, ALogP 3.77, HBA 5, HBD 1, PSA 72.43, QED 0.58
Compound (SMILES): Cc1ccc(-c2csc(NC(=O)c3ccc(-c4ccccc4)cc3)n2)o1
InChIKey: UVTLQYLBIYMCDX-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.44, ALogP 5.63, HBA 4, HBD 1, PSA 55.13, QED 0.51
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl
InChIKey: RITDXXBMPCGLFR-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify antagonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: IC50 = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.76, ALogP 4.36, HBA 4, HBD 1, PSA 60.7, QED 0.77
Compound (SMILES): CN1CCN(c2ncnc3ccc(-c4cccc(NS(C)(=O)=O)c4)cc23)CC1
InChIKey: JEYAABFEDXPSPW-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 78.43, QED 0.73
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=C1CSC(=O)N1
InChIKey: ZXFPGFBEAAFTOL-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.35, ALogP 3.31, HBA 4, HBD 2, PSA 61.69, QED 0.86
Compound (SMILES): CCCCCCSc1nnc(-c2cnn(-c3ccccc3)c2-n2cccc2)n1C
InChIKey: TWNCXDMCQKESMR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 406.56, ALogP 5.13, HBA 7, HBD 0, PSA 53.46, QED 0.29
Compound (SMILES): COc1cccc(COC(=O)c2nn(-c3ccccc3)nc2N)c1
InChIKey: PVXSYGKEPLNOTR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]NECA from A3 receptor in human HeLa cell membranes after 180 mins by beta-scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.22, HBA 7, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): O=C(NC(=S)Nc1nc2ccccc2s1)c1ccco1
InChIKey: SVDFLZGNYXROFG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 303.37, ALogP 3.02, HBA 5, HBD 2, PSA 67.16, QED 0.71
Compound (SMILES): Nc1nc(-c2cccs2)cs1
InChIKey: XRNPDKQNHIKARG-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 182.27, ALogP 2.45, HBA 4, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): COc1ccc(-c2cn3ccc4ccccc4c3n2)cc1
InChIKey: ZYWYGWRRHDDHSN-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.32, ALogP 4.16, HBA 3, HBD 0, PSA 26.53, QED 0.55
Compound (SMILES): Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)c(C)c1
InChIKey: KWKDINVTDZGBHV-UZLDWMDBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 438.48, ALogP 4.29, HBA 5, HBD 0, PSA 70.83, QED 0.45
Compound (SMILES): CCOC(=O)c1cc2n(c1N)-c1ccccc1C2=O
InChIKey: NLOFNKPOURZRLR-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 256.26, ALogP 1.78, HBA 5, HBD 1, PSA 74.32, QED 0.71
Compound (SMILES): COc1ccc(CNC(=O)[C@H](C)[C@H]2C[C@]2(C)[C@H](NC(=O)OCc2ccccc2)c2ccccc2)cc1OC
InChIKey: RIHPJAMHMFMAPP-DQVFTDLSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 516.64, ALogP 5.65, HBA 5, HBD 2, PSA 85.89, QED 0.34
Compound (SMILES): CCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2
InChIKey: FXTVKHHEAAQZHM-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 359.45, ALogP 4.21, HBA 4, HBD 2, PSA 53.49, QED 0.72
Compound (SMILES): COc1ccc(Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2[N+](=O)[O-])cc1
InChIKey: CRVIZTLDUFEQAW-SWGQDTFXSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  12390 nM (pChEMBL 4.9070000648498535)
Descriptors: MW 391.38, ALogP 5, HBA 6, HBD 1, PSA 98.9, QED 0.26
Compound (SMILES): COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4)c3C)no2)c1
InChIKey: IJPPTSNWQLJFSU-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 432.48, ALogP 4.47, HBA 7, HBD 1, PSA 91.41, QED 0.46
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(S)n1C1CCCCC1
InChIKey: LVMPLXRDTPIULA-UHFFFAOYSA-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 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 337.88, ALogP 4.61, HBA 5, HBD 1, PSA 39.94, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)c1
InChIKey: YWQBWYXHFQVQRQ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 345.4, ALogP 3.91, HBA 3, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CCCCCCCCn1sccc1=O
InChIKey: JPMIIZHYYWMHDT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Inducers of Hypoxia Response. (Class of assay: confirmatory) [Related pubchem assays: 914 (Primary screen.), 915 (Primary screen.)]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 213.35, ALogP 3.27, HBA 3, HBD 0, PSA 22, QED 0.64
Compound (SMILES): Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1
InChIKey: QLJGQLPHQVQVJE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 326.45, ALogP 4.44, HBA 6, HBD 1, PSA 42.22, QED 0.6
Compound (SMILES): Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O
InChIKey: JUJFKRVAWMOIQY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.82, ALogP 2.52, HBA 5, HBD 1, PSA 56.92, QED 0.85
Compound (SMILES): O=C(Nc1nnc(-c2cccs2)o1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: WJHFADCPJAZZFS-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  3670 nM (pChEMBL 5.434999942779541)
Descriptors: MW 398.45, ALogP 5.27, HBA 6, HBD 1, PSA 80.91, QED 0.45
Compound (SMILES): O=C(CSc1nc[nH]n1)CSc1nc[nH]n1
InChIKey: DHMUHDHLFBVZHC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 256.32, ALogP 0.38, HBA 7, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1ccc(Cl)cc1Cl.Cl
InChIKey: CFRHPSKFSXTLHR-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 403.31, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.56
Compound (SMILES): O=C(CCl)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1
InChIKey: KAAXKGCLBNYJEE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 361.23, ALogP 3.08, HBA 2, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): COc1ccc2c(c1)-c1nc(NC(=O)c3cccs3)sc1CC2
InChIKey: HCEJYOCZRGKHPM-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 342.45, ALogP 4.23, HBA 5, HBD 1, PSA 51.22, QED 0.77
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccc(-c3ccc(Br)cc3)o2)c1)c1ccco1
InChIKey: FFHBXQHBMMHCGZ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.28, ALogP 5.81, HBA 4, HBD 2, PSA 84.48, QED 0.4
Compound (SMILES): Cn1nc([N+](=O)[O-])c(C(C#N)c2ccccn2)c(Cl)c1=O
InChIKey: ZYSJYQBAWUHFAF-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 305.68, ALogP 1.39, HBA 7, HBD 0, PSA 114.71, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)/C=C\C#N)cc1
InChIKey: DOEWDSDBFRHVAP-WAPJZHGLSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 207.25, ALogP 1.81, HBA 3, HBD 0, PSA 57.93, QED 0.69
Compound (SMILES): CC[C@@H]1CN2C(=O)N(C)c3nc(-c4cc(Cl)cc(Cl)c4Cl)[nH]c3C2=N1
InChIKey: YYDHUJWLNPIBDS-MRVPVSSYSA-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 398.68, ALogP 4.45, HBA 3, HBD 1, PSA 64.59, QED 0.76
Compound (SMILES): CC(=O)C1=C(C)OC2(O)c3ccccc3C(=O)C12O
InChIKey: RSHLNQWVQAWODW-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase PP1-alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P62136
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of PP5: fluorescence-based biochemical high throughput dose response assay for inhibitors of Protein Phosphatase 1 (PP1). (Class of assay: confirmatory) [Related pubchem assays: 2034 (Summary (PP5 inhibitors)), 1987 (Primary screen (PP5 inhibitors)), 2235 (Screening assay (PP1 inhibitors in singlate))]
Measurement: IC50 > 67047 nM (pChEMBL 4.173999786376953)
Descriptors: MW 260.25, ALogP 0.65, HBA 5, HBD 2, PSA 83.83, QED 0.77
Compound (SMILES): Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
InChIKey: DWUIIADGDATBNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 358.35, ALogP 1.08, HBA 7, HBD 1, PSA 75.94, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2cnccn2)n1Cc1ccco1)c1ccc(Cl)cc1
InChIKey: VWYCNOLQDWZRIW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 411.87, ALogP 4, HBA 8, HBD 0, PSA 86.7, QED 0.34
Compound (SMILES): CC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccoc1
InChIKey: YOTSGQVSOQZGGF-GTAWCEEGSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 321.42, ALogP 4.58, HBA 2, HBD 0, PSA 33.45, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)C1CCCO1
InChIKey: FTCRAAUOPMIEPT-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 3.61, HBA 4, HBD 1, PSA 64.36, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)n2)o1
InChIKey: HEHSZSBMWMFSPW-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 275.31, ALogP 3.77, HBA 4, HBD 1, PSA 75.84, QED 0.77
Compound (SMILES): CCC(=O)Nc1nc2ccccc2n1Cc1ccccc1Cl
InChIKey: GKHGYBSFLVZHND-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 313.79, ALogP 4.09, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)[O-])c1Cl.O.[Na+]
InChIKey: QHJLLDJTVQAFAN-UHFFFAOYSA-M
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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): N=C(N)SCc1nc(-c2ccc(Cl)cc2)no1
InChIKey: FOAONBQCGRKHOS-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.73, ALogP 2.52, HBA 5, HBD 2, PSA 88.79, QED 0.66
Compound (SMILES): CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2cc(C)cc(C)c2nc1O
InChIKey: UNHUQUFLJQWSPR-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 496.62, ALogP 5.53, HBA 8, HBD 1, PSA 93.1, QED 0.27
Compound (SMILES): C#CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)C(C(=O)OCC)=C1C
InChIKey: BITHABUTZRAUGT-LJQANCHMSA-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 398.42, ALogP 2.91, HBA 7, HBD 0, PSA 98.98, QED 0.31
Compound (SMILES): N=C(NOC(=O)c1ccccc1Cl)c1ccccn1
InChIKey: VKKNLOXVKZPRTP-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 275.7, ALogP 2.42, HBA 4, HBD 2, PSA 75.07, QED 0.5
Compound (SMILES): CCCC1Cc2nc(N3CCCCC3)c(C#N)cc2CO1
InChIKey: KRNAFDDKNWHFKO-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 285.39, ALogP 3.18, HBA 4, HBD 0, PSA 49.15, QED 0.86
Compound (SMILES): COc1cc(/C=C/[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1
InChIKey: BEYTXTFEYCNHIB-BQYQJAHWSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.31, ALogP 3.22, HBA 5, HBD 1, PSA 98.9, QED 0.62
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1scc(-c2ccccc2)c1C(=O)O
InChIKey: BTURFDFZCYITAI-CMDGGOBGSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 355.44, ALogP 4.83, HBA 4, HBD 2, PSA 66.4, QED 0.64
Compound (SMILES): CC1(C)CC2=Nc3cc(Cl)ccc3SC2=C(O)C1
InChIKey: QZIVKBVZTKZHCY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.79, ALogP 5.11, HBA 3, HBD 1, PSA 32.59, QED 0.72
Compound (SMILES): O=C(N/N=C\c1ccccc1O)c1ccccc1O
InChIKey: OMCYEZUIYGPHDJ-DHDCSXOGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.58
Compound (SMILES): COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIKey: DDLFOVZEVWHNME-LJQANCHMSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.91, ALogP 4.49, HBA 8, HBD 0, PSA 88.36, QED 0.42
Compound (SMILES): COc1ccc2[nH]cc(CCNc3cc(-c4ccccc4C(F)(F)F)ncn3)c2c1
InChIKey: JXHGRJGMIVLFGF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.42, ALogP 5.31, HBA 4, HBD 2, PSA 62.83, QED 0.45
Compound (SMILES): CSc1ccccc1NC(=O)C1CC(c2ccccc2O)=NO1
InChIKey: FIYZHRFIVIPMNK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.39, ALogP 3.25, HBA 5, HBD 2, PSA 70.92, QED 0.85
Compound (SMILES): COc1ccc(-c2cnc(SCC(=O)Nc3ccc4c(c3)OCO4)n2Cc2ccco2)cc1
InChIKey: QFQXXEYEUFHIMK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 463.52, ALogP 4.66, HBA 8, HBD 1, PSA 87.75, QED 0.38
Compound (SMILES): CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12
InChIKey: LSLYTNAOMGBHIT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 301.39, ALogP 3.44, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(C(=O)Nc3nnc(CC)s3)n2)s1
InChIKey: OYFMNTJVLCVUTF-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 389.47, ALogP 2.41, HBA 9, HBD 2, PSA 122.65, QED 0.66
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: WSXIJTIFOWCMIQ-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 548.61, ALogP 7.28, HBA 4, HBD 4, PSA 115.56, QED 0.17
Compound (SMILES): O=C(CSc1nnc2c3ccccc3c3ccccc3c2n1)Nc1ccccc1F
InChIKey: DLWWXNCKLDCKBJ-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 414.47, ALogP 5.2, HBA 5, HBD 1, PSA 67.77, QED 0.32
Compound (SMILES): O=C(CCN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: VOOOXSFZYLEWJG-JXAWBTAJSA-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 514.61, ALogP 4.01, HBA 8, HBD 2, PSA 125.54, QED 0.44
Compound (SMILES): COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1
InChIKey: YONCFBGTQIMFQN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 386.41, ALogP 3.99, HBA 7, HBD 0, PSA 79.13, QED 0.52
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(N(C)C)nc32)cc1
InChIKey: RIOMZFPBFHOKAX-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 297.32, ALogP 1.25, HBA 7, HBD 0, PSA 73.14, QED 0.72