lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1ncc(Cc2ccccc2)s1
InChIKey: ICWZSNGNTRUBMC-PDGQHHTCSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 451.6, ALogP 4.57, HBA 6, HBD 1, PSA 62.3, QED 0.44
Compound (SMILES): CCO.Cc1cc(C)n(CCc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1
InChIKey: IWSLPEXWSRVODY-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 4980 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.5, ALogP 5.53, HBA 4, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): CC1=C(C(=O)OC2CCCC2)C(c2ccc(C)o2)C2=C(O)CC(c3cccs3)CC2=N1
InChIKey: IFEUWBHCHXKRPY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 437.56, ALogP 6.34, HBA 6, HBD 1, PSA 72.03, QED 0.57
Compound (SMILES): Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1
InChIKey: TXQMKDFBLMYJOC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 430.3, ALogP 4.07, HBA 5, HBD 1, PSA 62.91, QED 0.68
Compound (SMILES): Cc1ccnc(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1
InChIKey: NGICORMPCLTFAE-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 336.39, ALogP 4.03, HBA 4, HBD 1, PSA 64.36, QED 0.78
Compound (SMILES): CCC(=O)c1ccc(OCC(O)CN2CCCCC2)cc1.Cl
InChIKey: CDVYXOALRFFUAA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.39, ALogP 2.5, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1ccc(Nc2ncc(C(=O)Nc3ccc(F)cc3F)c3ccccc23)cc1
InChIKey: CQCUSZVVZOUJJC-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 405.4, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.46
Compound (SMILES): CCN(CC)c1ccc(NC(=O)C2=CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(C)c1
InChIKey: PUHNSADTGAGTGY-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 445.56, ALogP 3.94, HBA 4, HBD 1, PSA 69.72, QED 0.7
Compound (SMILES): COc1ccc(-n2c(=O)c(C)nc3cnc(N(C)C)nc32)cc1
InChIKey: AFBWSKCWGDPKFR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 311.35, ALogP 1.56, HBA 7, HBD 0, PSA 73.14, QED 0.73
Compound (SMILES): Cc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)o1
InChIKey: WHWWUUIHGZSDQQ-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  1320 nM (pChEMBL 5.879000186920166)
Descriptors: MW 277.73, ALogP 3.88, HBA 4, HBD 0, PSA 43.1, QED 0.68
Compound (SMILES): COc1cccc(Nc2ncc3nc(CCc4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
InChIKey: JUCNEAUQSMPJAM-OAQYLSRUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 457.53, ALogP 3.9, HBA 8, HBD 1, PSA 91.16, QED 0.43
Compound (SMILES): C=CCn1c(=O)c(C(=O)NCCN(CC)CC)c(O)c2ccccc21.Cl
InChIKey: TXYUERGGHNWJBG-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 343.43, ALogP 1.96, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): COc1ccc(-n2c(Cc3ccccc3)nnc2SCC(=O)N2CCCc3ccccc32)cc1
InChIKey: LOMRVQSGGFQZIV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 470.6, ALogP 4.94, HBA 6, HBD 0, PSA 60.25, QED 0.36
Compound (SMILES): Cc1nc2ccc(NC(=O)c3ccc(Br)o3)cc2s1
InChIKey: HBUCVXKBBXGWDJ-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 337.2, ALogP 4.21, HBA 4, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)cc1
InChIKey: APRMCPURFBOJDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.51, ALogP 3.28, HBA 5, HBD 1, PSA 88.6, QED 0.68
Compound (SMILES): C=CCOC(=O)c1sc(NC(=O)c2ccc(OC)cc2)nc1C
InChIKey: VHUJMINFUKKYKZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 332.38, ALogP 3.06, HBA 6, HBD 1, PSA 77.52, QED 0.65
Compound (SMILES): COc1ccc(C(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: DVIBNPTXYNQBGH-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 291.69, ALogP 3.49, HBA 4, HBD 0, PSA 69.44, QED 0.49
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(COc3ccc4c(C)cc(=O)oc4c3)cc2)cc1
InChIKey: BFRZTCFFBOAWDG-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 442.47, ALogP 4.89, HBA 5, HBD 2, PSA 97.64, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Nc1nc3ccccc3nc1N2
InChIKey: CUMSYMBOSFWKPB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67492 nM (pChEMBL 4.171000003814697)
Descriptors: MW 279.26, ALogP 3.34, HBA 6, HBD 2, PSA 92.98, QED 0.41
Compound (SMILES): CCCn1c(N)c(C(c2ccc(OC)cc2)N2CCN(c3ccccc3)CC2)c(=O)[nH]c1=O
InChIKey: LBGOLUASLMBPIM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 449.56, ALogP 2.45, HBA 7, HBD 2, PSA 96.59, QED 0.58
Compound (SMILES): COc1ccc(CCc2nnc(CCC(=O)N(C)Cc3ccncc3C)o2)cc1
InChIKey: MZSRHUXNONORES-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 394.48, ALogP 3.16, HBA 6, HBD 0, PSA 81.35, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)NCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: BPINKHIQLIKIHI-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 356.33, ALogP 1.42, HBA 5, HBD 2, PSA 104.58, QED 0.44
Compound (SMILES): COCCN(C(=O)c1ccco1)c1nnc(-c2ccc(OC)cc2)s1
InChIKey: OZOFRALOKRJRLY-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 359.41, ALogP 3.1, HBA 7, HBD 0, PSA 77.69, QED 0.65
Compound (SMILES): COc1ccc(C(NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])c2ccccc2)cc1
InChIKey: SSKPVHDAFRKUQR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.86, ALogP 4.54, HBA 5, HBD 1, PSA 90.7, QED 0.42
Compound (SMILES): O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: CCWWSRWKHKJKAR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 446.55, ALogP 2.29, HBA 5, HBD 2, PSA 83.44, QED 0.56
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1ccccc1
InChIKey: PILKLAZOIMQYSK-QUCCMNQESA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 543.67, ALogP 4.04, HBA 7, HBD 4, PSA 151.51, QED 0.25
Compound (SMILES): CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCc2ccccc2C1
InChIKey: HPEPOTHFPMQGLO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 432.52, ALogP 3.92, HBA 5, HBD 0, PSA 62.99, QED 0.57
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: AXLKBOLVTDFBQM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 299.28, ALogP 2.45, HBA 5, HBD 1, PSA 73.86, QED 0.88
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)OCO3)cc1Cl
InChIKey: WUFWCBQCHDRQOT-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2575, AID2582, AID2599]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 289.72, ALogP 3.63, HBA 3, HBD 1, PSA 47.56, QED 0.92
Compound (SMILES): O=C(Nc1sccc1C(=O)NCc1ccco1)c1cccnc1
InChIKey: CNSREVMDVXATDU-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 327.37, ALogP 2.92, HBA 5, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): O=C(c1cc(Cl)c(=O)n(Cc2ccccc2)c1)N1CCOCC1
InChIKey: KFLKTJHKHXZHSZ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 332.79, ALogP 2.02, HBA 4, HBD 0, PSA 51.54, QED 0.86
Compound (SMILES): CN1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(C)c3c2=O)CC1
InChIKey: POYVOLQKHKGCHN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 396.5, ALogP 0.64, HBA 7, HBD 1, PSA 75.4, QED 0.62
Compound (SMILES): O=C/C(=C\Nc1ccccn1)c1nc2ccccc2o1
InChIKey: GFXCWBFSVKWYQV-PKNBQFBNSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 265.27, ALogP 2.87, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1nc(C)c(CCNC(=O)c2ccccc2)s1
InChIKey: UFBIOHQWGXKLTM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.36, ALogP 2.73, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): CCOc1ccccc1NC(=O)CN1C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc21
InChIKey: CBIXTVLXINXPEX-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 481.53, ALogP 3.25, HBA 6, HBD 2, PSA 114.04, QED 0.51
Compound (SMILES): Cc1cc2cc3c(N)[nH]nc3nc2cc1C
InChIKey: XSYYLQJMAAYYFC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 212.26, ALogP 2.31, HBA 3, HBD 2, PSA 67.59, QED 0.6
Compound (SMILES): CCc1ccc2nc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)sc2c1.Cl
InChIKey: QFDAUVVIFYUWPQ-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 562.76, ALogP 5.2, HBA 6, HBD 0, PSA 73.82, QED 0.28
Compound (SMILES): O=c1oc2ccccc2cc1-c1nnc(NCc2ccco2)s1
InChIKey: SIKKEOGGTOBKQT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 325.35, ALogP 3.52, HBA 7, HBD 1, PSA 81.16, QED 0.58
Compound (SMILES): Cc1cccc(N=Nc2c(-c3ccc(Cl)cc3)n[nH]c2N)c1
InChIKey: FXUIZJWYJHWRES-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.78, ALogP 5.04, HBA 4, HBD 2, PSA 79.42, QED 0.66
Compound (SMILES): O=C1NC(=S)NC(=O)C1=NNc1ccc(OC(F)F)cc1
InChIKey: VEFIQUJWXJQDNO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 314.27, ALogP 0.59, HBA 6, HBD 3, PSA 91.82, QED 0.56
Compound (SMILES): COc1ccc(C(C)=O)cc1COc1ccc([N+](=O)[O-])c(C)c1
InChIKey: UNDUCXVGVTYZDA-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 315.33, ALogP 3.69, HBA 5, HBD 0, PSA 78.67, QED 0.46
Compound (SMILES): O=c1c(Cc2ccc(F)cc2)c(O)ccn1Cc1ccc(Cl)cc1Cl
InChIKey: MAEWBHPRDHUYOQ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.23, ALogP 4.64, HBA 3, HBD 1, PSA 42.23, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccccc2C(N)=O)cc1
InChIKey: IQYLGLFPTQEHDJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.3, ALogP 2.74, HBA 2, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1.O=C(O)C(=O)O
InChIKey: WPUXTESHXQMBRB-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 426.5, ALogP 1.52, HBA 7, HBD 0, PSA 113.3, QED 0.52
Compound (SMILES): CN(C)/C=C1\C=C(c2ccccc2)OC1=O
InChIKey: FUUCTFSVJSWKLR-PKNBQFBNSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 215.25, ALogP 2.03, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): Cc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1Cc1ccc2c(c1)OCO2
InChIKey: JNEMQKWWHREXNR-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.54, ALogP 4.93, HBA 5, HBD 1, PSA 60.45, QED 0.78
Compound (SMILES): Cc1cc(-c2csc(Nc3ccccn3)n2)ccc1F
InChIKey: QWTZENAUTYOWOI-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 285.35, ALogP 4.4, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): Cc1ccc(CN(Cc2cc3cc4c(cc3nc2O)OCCO4)Cc2nnnn2Cc2ccco2)cc1
InChIKey: RJRLYRLRLKBAGJ-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 498.54, ALogP 3.85, HBA 10, HBD 1, PSA 111.56, QED 0.34
Compound (SMILES): O=C(NCCN1CCN(Cc2ccccc2)CC1)C1c2ccccc2C(=O)N2CCc3ccccc3C12
InChIKey: LRXORLSFCRUXEH-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.64, ALogP 3.46, HBA 4, HBD 1, PSA 55.89, QED 0.57
Compound (SMILES): Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CO)cc1
InChIKey: ADRBEBBSCZRBOP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.42, ALogP 5.24, HBA 3, HBD 1, PSA 50.44, QED 0.51
Compound (SMILES): O=C(NC1CCCC1)c1cc(-c2ccccc2)on1
InChIKey: CVCCYEXJMNZMJD-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.31, ALogP 3.01, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): Cc1nc(-c2nc(-c3c(C(=O)NN)noc3C)cs2)cs1
InChIKey: XEVSWSCGHWAMHH-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 321.39, ALogP 2.14, HBA 8, HBD 2, PSA 106.93, QED 0.43
Compound (SMILES): Cc1ccc(C)c(C(C)N=C(S)NCc2ccc(F)cc2)c1
InChIKey: PTHJAJWSGGLIBE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.45, ALogP 4.58, HBA 1, HBD 2, PSA 24.39, QED 0.48
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccc2c(c1)OCCO2
InChIKey: TUAZKZJQTGCWHD-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 372.38, ALogP 4.52, HBA 5, HBD 1, PSA 73.59, QED 0.57
Compound (SMILES): COCCNC(=O)CCCn1c(=O)c2cc(OC)c(OC)cc2n(CC(=O)NCCC2=CCCCC2)c1=O
InChIKey: MCOFSPKBIMCBKA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 530.62, ALogP 1.73, HBA 9, HBD 2, PSA 129.89, QED 0.28
Compound (SMILES): O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21
InChIKey: MTZPSZZQVKEZFF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 491.54, ALogP 3.22, HBA 6, HBD 1, PSA 86.79, QED 0.59
Compound (SMILES): CC[n+]1c(C)cc2c(sc3ccccc32)c1C.[I-]
InChIKey: GCSSLCBLJDOCQO-UHFFFAOYSA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 242.37, ALogP 3.98, HBA 1, HBD 0, PSA 3.88, QED 0.57
Compound (SMILES): CCN1CCc2c(sc(NC(=S)NC(=O)c3ccc(Cl)cc3)c2C(N)=O)C1
InChIKey: RZTQJFLEXSFDAV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 422.96, ALogP 3.01, HBA 5, HBD 3, PSA 87.46, QED 0.66
Compound (SMILES): CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1O
InChIKey: IPKGNGXHPLMXAO-UVTDQMKNSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 309.32, ALogP 3.14, HBA 5, HBD 1, PSA 68.12, QED 0.7
Compound (SMILES): COc1ccccc1N=NC1C(=O)N(C(N)=S)N=C1C
InChIKey: SXDYEUOBGPCCHZ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 291.34, ALogP 1.61, HBA 6, HBD 1, PSA 92.64, QED 0.68
Compound (SMILES): CCOC(=O)C1=C2NC(=O)c3ccccc3N2C(=O)C1
InChIKey: GPSSHZBXZDTIGY-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 272.26, ALogP 0.94, HBA 4, HBD 1, PSA 75.71, QED 0.81
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIKey: QRHPLZJJNAKOCT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.92, ALogP 3.96, HBA 4, HBD 1, PSA 52.65, QED 0.86
Compound (SMILES): COc1ccc(C(=O)CNc2cccc(F)c2)cc1
InChIKey: NRIZFSFWFLPBCE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 27963 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.28, ALogP 3.13, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCN(C(=O)c1ccco1)c1nc(CC(=O)Nc2ccc(Cl)cc2)cs1
InChIKey: SJPSYAPJGABEKU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 389.86, ALogP 4.24, HBA 5, HBD 1, PSA 75.44, QED 0.68
Compound (SMILES): COC(=O)c1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1
InChIKey: VLONCAPNDVFMSU-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 340.4, ALogP 1.08, HBA 5, HBD 1, PSA 92.78, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)NC(=O)NCc2ccco2)nc2sc(C)c(C)c2c1=O
InChIKey: IFJMZJAIRVJYLM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 420.52, ALogP 2.81, HBA 8, HBD 2, PSA 106.23, QED 0.47
Compound (SMILES): Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O
InChIKey: MGUKYHHAGPFJMC-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 410.49, ALogP 4.34, HBA 5, HBD 2, PSA 83.83, QED 0.61
Compound (SMILES): Br.CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: KIAIFHTWTMKEDI-XFULWGLBSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 311.38, ALogP 3.34, HBA 4, HBD 3, PSA 63.93, QED 0.74
Compound (SMILES): CCc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1
InChIKey: VQNITLUVCOFHPJ-VKAVYKQESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.57, ALogP 2.61, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ccc(OCC)cc3)c1=O)CCCC2
InChIKey: XDGDZKGLILLZPZ-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 370.45, ALogP 3.49, HBA 5, HBD 2, PSA 80.56, QED 0.82
Compound (SMILES): CCCCN=C(S)NCc1ccc2[nH]c(C)cc2c1
InChIKey: WKJGNJPOYFVDGM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 275.42, ALogP 3.65, HBA 1, HBD 3, PSA 40.18, QED 0.33
Compound (SMILES): COc1ccc(NC(=O)C23CC4CC(C2)CC(n2cnc(Br)n2)(C4)C3)c(C)c1
InChIKey: HVDFIBVELPXFOP-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.36, ALogP 4.29, HBA 5, HBD 1, PSA 69.04, QED 0.76
Compound (SMILES): CNc1ccc(/C=C2\COc3ccccc3C2=O)cc1[N+](=O)[O-]
InChIKey: GDASKSXFXUIWLJ-XYOKQWHBSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 310.31, ALogP 3.3, HBA 5, HBD 1, PSA 81.47, QED 0.53
Compound (SMILES): CCOc1ccc(NC(=O)Nc2cccs2)cc1
InChIKey: XWPODUJEPKWUPD-UHFFFAOYSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)]
Measurement: IC50 > 73456 nM (pChEMBL 4.133999824523926)
Descriptors: MW 262.33, ALogP 3.79, HBA 3, HBD 2, PSA 50.36, QED 0.88
Compound (SMILES): CN1CCc2nc(NC(=O)c3cccc(S(=O)(=O)N4CCc5ccccc54)c3)sc2C1
InChIKey: AGBDRWDEUKRKPI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 454.58, ALogP 3.13, HBA 6, HBD 1, PSA 82.61, QED 0.65
Compound (SMILES): CN1c2ccsc2C(O)=C(C(S)=Nc2ccc(F)c(Cl)c2)S1(=O)=O
InChIKey: XSLYZNNPNYMZND-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 404.9, ALogP 4.21, HBA 5, HBD 2, PSA 69.97, QED 0.45
Compound (SMILES): CC(C)C(c1nnnn1C(C)(C)C)N(Cc1ccccc1)Cc1cccs1
InChIKey: CFQDHJAYMGIKSH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 383.57, ALogP 4.89, HBA 6, HBD 0, PSA 46.84, QED 0.58
Compound (SMILES): CCCN1CCC(Nc2cc(OC)cc(OC)c2)CC1
InChIKey: JPXZWXZAHSVNBJ-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 = 57900 nM (pChEMBL 4.239999771118164)
Descriptors: MW 278.4, ALogP 2.99, HBA 4, HBD 1, PSA 33.73, QED 0.87
Compound (SMILES): O=C(CCl)Nc1cc(SCC(O)CO)cc([N+](=O)[O-])c1
InChIKey: HPXVJVYNGQMQIK-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 320.75, ALogP 1.22, HBA 6, HBD 3, PSA 112.7, QED 0.3
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIKey: VGTIINWTLUZBIH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 342.42, ALogP 3.11, HBA 4, HBD 1, PSA 61.65, QED 0.53
Compound (SMILES): Cc1nc(N)sc1-c1csc(Nc2cccc(O)c2)n1
InChIKey: JLDATSLIWHFYTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JLS3
Assay: Inhibition of rat TAOK2 (1 to 320 residues) expressed in Baculovirus/insect cell expression system assessed as remaining activity using MBP as substrate and [32P]ATP measured after 10 mins by Kinase-Glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.4, ALogP 3.61, HBA 7, HBD 3, PSA 84.06, QED 0.69
Compound (SMILES): Cc1ccc2[nH]c(-c3cccc(N)c3)cc2c1
InChIKey: MWUKDCHUJRMYCW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 222.29, ALogP 3.73, HBA 1, HBD 2, PSA 41.81, QED 0.61
Compound (SMILES): O=C(NC(=S)Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MDJCOTFWGYZWIS-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 509.94, ALogP 5.58, HBA 5, HBD 2, PSA 66.74, QED 0.45
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2NC(=O)c2ccccc2)n1)Nc1ccc2c(c1)OCCO2
InChIKey: FJYLLAPSQFNAFU-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.46, ALogP 3, HBA 8, HBD 2, PSA 120.26, QED 0.46
Compound (SMILES): CC12C(=O)N(c3nccs3)C(=O)C1C1C=CC2C1
InChIKey: BZKMZALNEDJMLC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 260.32, ALogP 1.84, HBA 4, HBD 0, PSA 50.27, QED 0.57
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CCS(=O)(=O)c1cccs1
InChIKey: VNJFOLOLQRLHSU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.45, ALogP 2.89, HBA 4, HBD 0, PSA 54.45, QED 0.86
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1
InChIKey: KFEMQBROBHMUBC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 401.44, ALogP 3.35, HBA 6, HBD 2, PSA 110.53, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)NC(=S)Nc2cccc3c(C)cc(C)nc23)cc1
InChIKey: BQMKEWNYLUXDKI-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 349.46, ALogP 4.29, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): CCc1ccc(NP(=O)(Oc2ccccc2F)Oc2ccccc2F)cc1
InChIKey: MYQUAOCBKKLRBC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.34, ALogP 6.21, HBA 3, HBD 1, PSA 47.56, QED 0.49
Compound (SMILES): CCCCSc1nnc(-c2ccc(C)cc2)c2ccccc12
InChIKey: HLENLTJCZLVGMX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.45, ALogP 5.5, HBA 3, HBD 0, PSA 25.78, QED 0.46