lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C(=O)COc2ccccc2[N+](=O)[O-])c(C)n1C1CC1
InChIKey: NQHJWGJXNYZRBT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.34, ALogP 3.61, HBA 5, HBD 0, PSA 74.37, QED 0.46
Compound (SMILES): CCCn1c2c(c(O)c(C(=O)Nc3ncccc3C)c1=O)CCCC2
InChIKey: KRFIQLUIYDCLDW-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 341.41, ALogP 2.8, HBA 5, HBD 2, PSA 84.22, QED 0.9
Compound (SMILES): S=C(NCc1ccccn1)Nc1ccc(Br)cc1Cl
InChIKey: GQOJNANEHBJQSV-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 356.68, ALogP 3.98, HBA 2, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCOCC3)C2c2ccccc2)cc1
InChIKey: XQIQRUSPSNHALZ-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 429.54, ALogP 1.86, HBA 5, HBD 0, PSA 70.16, QED 0.73
Compound (SMILES): Cc1ccccc1C(CC(=O)c1cccs1)C(C#N)C#N
InChIKey: NEEVBWZTPVZUSU-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 0, PSA 64.65, QED 0.78
Compound (SMILES): Cc1sc2nc(CN3CCN(c4ccc(O)cc4)CC3)nc(O)c2c1C
InChIKey: UELQJCPMPHBXMQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 370.48, ALogP 3.04, HBA 7, HBD 2, PSA 72.72, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1
InChIKey: ZBAWXYZNUKKOKU-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 4458 nM (pChEMBL 5.349999904632568)
Descriptors: MW 290.39, ALogP 2.86, HBA 3, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): Cn1nc(-c2ccccc2)c2nc3ccccc3nc21
InChIKey: KSVFYQHAVVMFSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 260.3, ALogP 3.18, HBA 4, HBD 0, PSA 43.6, QED 0.53
Compound (SMILES): N#Cc1c(NC(=O)c2ccc(Cn3cc(Br)cn3)o2)sc2c1CCCCC2
InChIKey: LCERXWIRJHYLSX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 445.34, ALogP 4.74, HBA 6, HBD 1, PSA 83.85, QED 0.59
Compound (SMILES): Cc1ccc(OCC(=O)Nc2ccc(Cl)c(-c3nc4ccccc4[nH]3)c2)cc1C
InChIKey: IVVNWJXTPIWGPX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.89, ALogP 5.52, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): COc1ccc2c(c1)CCc1c(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)noc1-2
InChIKey: RPMGRWSWGYXZOA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Chemical Antagonists IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays: 1513, 1514, 1449 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.91, ALogP 4.91, HBA 6, HBD 1, PSA 82.18, QED 0.47
Compound (SMILES): O=C(Nc1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccccc2)cc1)c1cccs1
InChIKey: NIQCHKPMMBEDPW-UHFFFAOYSA-O
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 487.57, ALogP 4.61, HBA 6, HBD 1, PSA 107, QED 0.35
Compound (SMILES): CCCCCn1c(SCCC(C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LNKQASMLFLUOQP-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.48, ALogP 2.75, HBA 6, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): CN1CCC(n2[nH]c(-c3ccccc3)c(Cc3ccccc3)c2=O)CC1
InChIKey: KMGARVOVYXNAOF-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 347.46, ALogP 3.7, HBA 3, HBD 1, PSA 41.03, QED 0.78
Compound (SMILES): O=C(NN1C(=O)/C(=C\c2cccnc2)SC1=S)C(c1ccccc1)c1ccccc1
InChIKey: KNKQXJMGZSYPGW-XMHGGMMESA-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 431.54, ALogP 4.15, HBA 5, HBD 1, PSA 62.3, QED 0.49
Compound (SMILES): C[C@@H](C(=O)Nc1nc(-c2ccccn2)cs1)N1C(=O)C2CCCCC2C1=O
InChIKey: NDQHTLIFUJVWEW-HIFPTAJRSA-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 384.46, ALogP 2.71, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): O=C(COC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)Nc1ccccc1
InChIKey: RFQMZGJBWPWXMW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 348.4, ALogP 3.84, HBA 3, HBD 2, PSA 71.19, QED 0.7
Compound (SMILES): COc1ccc(OC)c(/C=C2\SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1
InChIKey: KRYIDHBPISMBFP-BOPFTXTBSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 450.56, ALogP 3.11, HBA 7, HBD 1, PSA 84.94, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C)c1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1
InChIKey: QYDOCSVEPWCBHN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 479.53, ALogP 4.62, HBA 7, HBD 1, PSA 94.05, QED 0.18
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc(Br)o1
InChIKey: COIGSIMGQRLSOY-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 322.2, ALogP 3.79, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3cc(C)on3)c3ccccc3n2)c(C)c1
InChIKey: KPQNLKSKKSNKGB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 5.07, HBA 4, HBD 1, PSA 68.02, QED 0.56
Compound (SMILES): OC1(c2ccccc2)ON=C(c2ccccc2)C1(Cl)Cl
InChIKey: FTRQKNOKNVOAOI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 308.16, ALogP 3.44, HBA 3, HBD 1, PSA 41.82, QED 0.86
Compound (SMILES): N#Cc1nc(-c2cccs2)oc1NCC1CCCO1
InChIKey: AIPQAXWNBFJZCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 275.33, ALogP 2.87, HBA 6, HBD 1, PSA 71.08, QED 0.93
Compound (SMILES): COc1cccc(NC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: PGGMHRJBXICCSO-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 339.44, ALogP 3.67, HBA 3, HBD 1, PSA 44.81, QED 0.93
Compound (SMILES): COCCN(C(=O)COC(=O)c1cc2c(s1)CCC2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: JCUWPMXFNNXTOZ-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  1420 nM (pChEMBL 5.8480000495910645)
Descriptors: MW 498.56, ALogP 1.55, HBA 9, HBD 2, PSA 136.72, QED 0.43
Compound (SMILES): CCOC(=O)c1sc2nc(CC(=O)OC)nc(NCc3ccc(F)cc3)c2c1C
InChIKey: IRAPHWYKNOXNCF-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.46, ALogP 3.64, HBA 8, HBD 1, PSA 90.41, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1Cl
InChIKey: SGNGUDXRUQKQAB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.71, ALogP 4.2, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): Brc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)o1
InChIKey: JQGFATHZOLQFLA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 348.19, ALogP 3.27, HBA 7, HBD 0, PSA 69.11, QED 0.56
Compound (SMILES): CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12
InChIKey: FMTDIUIBLCQGJB-KXPGYZOPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 464.86, ALogP 0.26, HBA 9, HBD 6, PSA 181.62, QED 0.33
Compound (SMILES): COc1ccc(CN(C(=O)CSc2nnc(-c3ccccc3F)o2)c2ccc(F)cc2)cc1
InChIKey: LJVNNQWPOZMUFH-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 467.5, ALogP 5.35, HBA 6, HBD 0, PSA 68.46, QED 0.33
Compound (SMILES): Cc1cc(SCNC(=O)c2ccccc2)nc(C(C)C)n1
InChIKey: BXKVSJQXIZTPAM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 301.42, ALogP 3.39, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): CCOC(=O)CN(C)Cc1c[nH]c2ccccc12
InChIKey: CFTKRDGTCUSSMY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 246.31, ALogP 2.16, HBA 3, HBD 1, PSA 45.33, QED 0.82
Compound (SMILES): Cc1ccccc1-c1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c2ccccc2n1
InChIKey: RIGOHJMJKOQCRR-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 469.57, ALogP 6.27, HBA 6, HBD 1, PSA 92.08, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)CC1(CN2C)C(=O)NC(=O)N(CCC2=CCCCC2)C1=O
InChIKey: TYHZKRJCWFNMQA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 381.48, ALogP 2.94, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(N3CCN(Cc4ccccc4)CC3)CC2)cc1.O=C(O)C(=O)O
InChIKey: BOHXGYLWOPXIAL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  76064 nM (pChEMBL 4.11899995803833)
Descriptors: MW 429.59, ALogP 2.67, HBA 5, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)cn2c(C)cc(C)nc12
InChIKey: AROQIPUWZFGQRH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.35, ALogP 3.79, HBA 4, HBD 0, PSA 43.6, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1cc(Cl)c2nonc2c1[N+](=O)[O-]
InChIKey: PFGCIXIPNOXYNS-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 334.68, ALogP 3.23, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): CCOCCCNc1[nH]cnc2c3ccccc3nc1-2
InChIKey: XPWBENDIQCELDF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 270.34, ALogP 2.9, HBA 4, HBD 2, PSA 62.83, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])c1
InChIKey: VAOJYCBKRSZXDE-MDZDMXLPSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 298.3, ALogP 3.26, HBA 4, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1
InChIKey: VAYCVFPOMDYURN-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 298.44, ALogP 4.81, HBA 4, HBD 0, PSA 25.78, QED 0.65
Compound (SMILES): COc1cc2c(C(=O)O)c(C)n(CC(C)C)c2c2ccccc12
InChIKey: AZCUVGWVIFHFQJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.38, ALogP 4.47, HBA 3, HBD 1, PSA 51.46, QED 0.77
Compound (SMILES): O=C(NCCCn1ccnc1)c1ccc(Br)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: OOQCTFLZJJMJEW-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 457.35, ALogP 1.49, HBA 6, HBD 1, PSA 93.53, QED 0.64
Compound (SMILES): CC1=CC(C)(C)N(C(=O)CNC2CCCCC2)c2cc(C)ccc21.O=C(O)C(=O)O
InChIKey: JNXDYQWCFINFHB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.48, ALogP 4.45, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIKey: YHGHJRWUQFCUHL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.98, ALogP 5.09, HBA 5, HBD 1, PSA 109.62, QED 0.37
Compound (SMILES): Cn1nnc2cc(NC(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIKey: KGHWGUAQZYFMMA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 327.43, ALogP 3.4, HBA 4, HBD 1, PSA 63.05, QED 0.87
Compound (SMILES): O=C(/C=C/c1cccs1)Nc1cccc(NC(=O)/C=C/c2cccs2)n1
InChIKey: JWYIVJUJWDLXNP-GFULKKFKSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 4.51, HBA 5, HBD 2, PSA 71.09, QED 0.62
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)c3cccc1c23
InChIKey: ZDULWWLCYAFFSI-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 318.35, ALogP 1.43, HBA 4, HBD 1, PSA 75.71, QED 0.91
Compound (SMILES): CC(C)c1ccc(/C=C/C(=O)NCCCc2ccccc2)cc1
InChIKey: ZMSCBMLCAQFCJT-NTCAYCPXSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that activate the Choline Transporter (CHT) - 10 point CRC. (Class of assay: confirmatory) 
Measurement: EC50  7730 nM (pChEMBL 5.111999988555908)
Descriptors: MW 307.44, ALogP 4.57, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): O=P(O)(O)c1ccccc1OCCCCCOc1ccccc1P(=O)(O)O
InChIKey: VBINFZXCKFAQDK-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 2396 nM (pChEMBL 5.619999885559082)
Descriptors: MW 416.3, ALogP 1.92, HBA 4, HBD 4, PSA 133.52, QED 0.34
Compound (SMILES): COC(=O)c1sccc1NC(=O)/C=C/c1ccc(Cl)cc1
InChIKey: HVOQWRCSMNJCSA-QPJJXVBHSA-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 321.79, ALogP 3.84, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): CCOc1ccc(N2C(=O)CS/C2=C(\C(Cl)=C(Cl)Cl)[N+](=O)[O-])cc1
InChIKey: KPULCLGOVHBQHV-WYMLVPIESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 409.68, ALogP 4.5, HBA 5, HBD 0, PSA 72.68, QED 0.53
Compound (SMILES): COc1ccc(OC)c(C2CC(=O)N3CN(c4ccccc4F)CSC3=C2C#N)c1
InChIKey: SWYXAMMGGMRCCA-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 = 44562.5 nM (pChEMBL 4.349999904632568)
Descriptors: MW 425.49, ALogP 4.06, HBA 6, HBD 0, PSA 65.8, QED 0.74
Compound (SMILES): CCOC(=O)c1sc2nc(C3CC3)cc(-c3ccc(F)cc3)c2c1N
InChIKey: KVLQRCMCEFOEHG-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 356.42, ALogP 4.74, HBA 5, HBD 1, PSA 65.21, QED 0.69
Compound (SMILES): CC1(C)Oc2ccc(NC(=O)c3ccco3)cc2O1
InChIKey: BNCBHEVASLYXPH-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.26, ALogP 3.04, HBA 4, HBD 1, PSA 60.7, QED 0.9
Compound (SMILES): COc1cc(NC(=O)c2cc(-c3ccc(Cl)c(Cl)c3)on2)cc(OC)c1OC
InChIKey: HJSDNTDYNGPWOM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 423.25, ALogP 4.93, HBA 6, HBD 1, PSA 82.82, QED 0.61
Compound (SMILES): CCC(=O)NC(c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12
InChIKey: VBQKUPPYJZSZNJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.37, ALogP 4.07, HBA 4, HBD 2, PSA 92.47, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CSc2ncccc2C(=O)OC(C)C)cc1OC
InChIKey: FZAFYEPEEIWNHD-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.46, ALogP 3.39, HBA 7, HBD 1, PSA 86.75, QED 0.55
Compound (SMILES): COc1ccc(CCn2c(NN=C3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIKey: BEJCNJWARQXEMQ-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 396.45, ALogP 2.02, HBA 8, HBD 2, PSA 106.3, QED 0.62
Compound (SMILES): CC(C)(C)c1nc(S(=O)(=O)c2ccc(Cl)cc2)c(N2CCOCC2)o1
InChIKey: NUQHCOAUFULSBZ-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 384.89, ALogP 3.29, HBA 6, HBD 0, PSA 72.64, QED 0.81
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: MQBDSUPTHCUIHV-GQCTYLIASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 271.27, ALogP 2.7, HBA 4, HBD 1, PSA 60.7, QED 0.87
Compound (SMILES): Cc1ccc(Nc2nc3c(s2)CCC3)c(C)c1
InChIKey: ITKMZZMLDHMSPZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 244.36, ALogP 3.99, HBA 3, HBD 1, PSA 24.92, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1cc2sccc2n1Cc1ccc(F)cc1
InChIKey: VLTWIOJOUDRXNF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 408.45, ALogP 4.91, HBA 5, HBD 1, PSA 52.49, QED 0.52
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(C)nc(N3CCOCC3)n2)cc1
InChIKey: JORNWHAWDCUIAU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 342.4, ALogP 2.54, HBA 7, HBD 1, PSA 76.58, QED 0.84
Compound (SMILES): Cc1c(O)c(=O)c2ccccc2n1C
InChIKey: FGEFZWAZRNQNCU-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.21, ALogP 1.55, HBA 3, HBD 1, PSA 42.23, QED 0.68
Compound (SMILES): COc1ccc2c3c(cccc13)N(C)N=C2C
InChIKey: DXWZBFBWUGZCLO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 226.28, ALogP 3.02, HBA 3, HBD 0, PSA 24.83, QED 0.75
Compound (SMILES): Cc1nc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)ccc1Br
InChIKey: LZDQKGBRYFXSLM-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 435.28, ALogP 5.18, HBA 4, HBD 1, PSA 72.2, QED 0.45
Compound (SMILES): Cc1n[nH]c(O)c1C(c1c(C)n[nH]c1O)c1cn(Cc2ccc(F)cc2)c2ccccc12
InChIKey: NFWLZUZBNZNKQN-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 431.47, ALogP 4.48, HBA 5, HBD 4, PSA 102.75, QED 0.33
Compound (SMILES): COc1ccc2c(Cl)c(C(N)=O)sc2c1
InChIKey: IWPCUYGXTLHCHD-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 241.7, ALogP 2.66, HBA 3, HBD 1, PSA 52.32, QED 0.88
Compound (SMILES): CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21
InChIKey: RYMZZMVNJRMUDD-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 418.57, ALogP 4.59, HBA 5, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCN(CC)c1ccc(NC(=O)CN2CCN(c3nc(C)cc(C)n3)CC2)cc1
InChIKey: RIROJFDGNNMEAS-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1028 nM (pChEMBL 5.989999771118164)
Descriptors: MW 396.54, ALogP 2.7, HBA 6, HBD 1, PSA 64.6, QED 0.78
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2ccc(Cl)cc2)n2c(sc(=Cc3ccc(OCC(=O)O)cc3)c2=O)=N1
InChIKey: IOSUGCLQHJKTCK-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957]
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 527, ALogP 3.3, HBA 8, HBD 1, PSA 107.19, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)Nc1nnc(SCC(=O)NCc2cccs2)s1
InChIKey: NBHLHJMBUCVCDH-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response biochemical high throughput screening assay for selective inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 2622 nM (pChEMBL 5.579999923706055)
Descriptors: MW 370.53, ALogP 2.99, HBA 7, HBD 2, PSA 83.98, QED 0.6
Compound (SMILES): COc1cc(-c2oc3ccc(C)cc3c(=O)c2O)cc(OC)c1OC
InChIKey: IBLFYZSLLOIBQQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 342.35, ALogP 3.5, HBA 6, HBD 1, PSA 78.13, QED 0.78
Compound (SMILES): CSCCC(NC(=O)OC(C)(C)C)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1
InChIKey: GSNXHOGGVFKKQF-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 527.6, ALogP 4.78, HBA 9, HBD 1, PSA 113.3, QED 0.34
Compound (SMILES): CCN(Cc1ccc(OC)c(F)c1)C(=O)CCl
InChIKey: KELOHOBIZRIMAE-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3359 nM (pChEMBL 5.46999979019165)
Descriptors: MW 259.71, ALogP 2.42, HBA 2, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): COc1ccc(-c2cc(CCCC(=O)NCCc3ccc(OC)cc3OC)no2)cc1
InChIKey: DSWJFBKNAGDULT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 424.5, ALogP 4.05, HBA 6, HBD 1, PSA 82.82, QED 0.5
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1
InChIKey: MRJHKMFTDSLRQA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 303.39, ALogP 5.31, HBA 2, HBD 1, PSA 29.1, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C#Cc2ccccc2)cc1)C1CC1
InChIKey: KPUQHBBFRNSREV-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 261.32, ALogP 3.43, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Fc1cccc(-n2cc(-c3ccccc3)c3c(S)ncnc32)c1
InChIKey: PCRMKICQPYZPNC-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 19229 nM (pChEMBL 4.71999979019165)
Descriptors: MW 321.38, ALogP 4.52, HBA 4, HBD 1, PSA 30.71, QED 0.43
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc([N+](=O)[O-])o1.Cl
InChIKey: FCZJCOKJUMNOES-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 313.31, ALogP 2.91, HBA 5, HBD 2, PSA 93.33, QED 0.57
Compound (SMILES): Brc1ccc2c(c1)C=Nc1c(ncnc1N1CCCCC1)O2
InChIKey: PSVJMJZHURBTDI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of HTS hits from an HePTP Fluorescent Assay using OMFP substrate - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1784, AID2068, AID2085, AID2134, AID521]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 359.23, ALogP 4.09, HBA 5, HBD 0, PSA 50.61, QED 0.66
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VXEQKDXZMUUEFC-OUKQBFOZSA-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 305.33, ALogP 4.72, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): O=C(c1cc(-c2ccccn2)nc2c(Cl)cccc12)N1CCN(C(=O)C2CCCO2)CC1
InChIKey: DAGUVYBCEAWECX-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 450.93, ALogP 3.41, HBA 5, HBD 0, PSA 75.63, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCSc1nnnn1-c1ccccc1
InChIKey: YLCBIBDJLRURPD-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 379.45, ALogP 2.83, HBA 7, HBD 0, PSA 80.98, QED 0.36
Compound (SMILES): C=C(C)CN=C(S)NN=C1c2ccccc2-c2ccccc21
InChIKey: NKGPQCKQPBCEIH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.42, ALogP 3.87, HBA 2, HBD 2, PSA 36.75, QED 0.25
Compound (SMILES): COc1cc(OC)cc(C(=O)/C=C2\Sc3ccccc3N2C)c1
InChIKey: QGGPARRCWCPFAU-WQRHYEAKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.41, ALogP 3.97, HBA 5, HBD 0, PSA 38.77, QED 0.63
Compound (SMILES): Cc1cccc(N2CCN(CC(=O)Nc3nccs3)CC2)c1C
InChIKey: VBAMLJDJYMFHGL-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 330.46, ALogP 2.52, HBA 5, HBD 1, PSA 48.47, QED 0.94
Compound (SMILES): CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1
InChIKey: KPZCIDHEBHRVNK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 360.42, ALogP 3.01, HBA 6, HBD 0, PSA 59.73, QED 0.39
Compound (SMILES): COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
InChIKey: SRUTYLPEUAMYGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.3, ALogP 1.91, HBA 7, HBD 0, PSA 93.69, QED 0.73
Compound (SMILES): COc1ccc(CCNC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(CCc3ccc(OC)cc3)c2=O)cc1
InChIKey: VOSDCXIGZXJJMU-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 561.03, ALogP 4.67, HBA 7, HBD 2, PSA 106.86, QED 0.26
Compound (SMILES): CCCNC(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: QKHNICJTZLIACS-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 8342 nM (pChEMBL 5.079999923706055)
Descriptors: MW 404.81, ALogP 3.16, HBA 6, HBD 1, PSA 115.61, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NNS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: RKZVLOGOPUMKJO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 363.46, ALogP 1.8, HBA 4, HBD 3, PSA 87.3, QED 0.57