lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCCNC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(=S)[nH]c2c1
InChIKey: YYDUTONBWPIRES-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.48, ALogP 2.6, HBA 7, HBD 2, PSA 94.58, QED 0.44
Compound (SMILES): Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
InChIKey: AHXGXXJEEHFHDK-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 350.46, ALogP 6.2, HBA 4, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): O=C(c1c(F)cccc1F)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: ZVJNRTUQAYBWOS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 370.32, ALogP 3.95, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN(C)C(S)=Nc1nc2ccccc2s1
InChIKey: SHKIAKVYCNVNHP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 237.35, ALogP 2.78, HBA 3, HBD 1, PSA 28.49, QED 0.47
Compound (SMILES): COc1ccc(-c2c(C)nn(-c3ccccc3)c2N)cc1OC
InChIKey: YCDJFCDTUAIDAA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 309.37, ALogP 3.45, HBA 5, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChIKey: XAFOTXWPFVZQAZ-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 224.27, ALogP 2.39, HBA 3, HBD 3, PSA 80.72, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC1
InChIKey: OODXHJLIJWNJIH-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 1.82, HBA 7, HBD 0, PSA 84.22, QED 0.67
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CO)c(=O)oc2c1
InChIKey: XGPAGXKXJDKNMG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 261.32, ALogP 2.44, HBA 4, HBD 1, PSA 53.68, QED 0.86
Compound (SMILES): c1ccc2c(c1)Nc1nc3ccccc3nc1N2
InChIKey: WGKYYZDYHYOKQV-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of (NADPH oxidase 1) NOX1: Xanthine Oxidase. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 234.26, ALogP 3.43, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CCc1cc(=O)oc2cc(OCc3ccc(C(=O)O)o3)ccc12
InChIKey: FKVXJHHQXPZHBC-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.29, ALogP 3.23, HBA 5, HBD 1, PSA 89.88, QED 0.73
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cs1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: HSGDQQZUHAZWSR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 428.54, ALogP 3.63, HBA 6, HBD 1, PSA 92.26, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1c(NCc2ccc(C)o2)sc2c1CCC(C)C2
InChIKey: AUCVDDROZROUEE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 5.65, HBA 5, HBD 2, PSA 63.5, QED 0.55
Compound (SMILES): CCc1nnc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)s1
InChIKey: QYBXTFWIEHQVLH-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 393.93, ALogP 3.73, HBA 7, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1
InChIKey: AXLLKSKINQEWDL-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.34, ALogP 3.39, HBA 5, HBD 1, PSA 79.62, QED 0.73
Compound (SMILES): C=CC[C@@H]1C=C[C@H](O/N=C(\C)CCN2CCCCc3nc(C)c(C)cc32)[C@H](CO)O1
InChIKey: KCMCPGGHWKQIKT-IWUGTMCYSA-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 413.56, ALogP 3.88, HBA 6, HBD 1, PSA 67.18, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1C(=O)O
InChIKey: MROIECGIYKVCQE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 325.15, ALogP 4.34, HBA 2, HBD 3, PSA 78.43, QED 0.79
Compound (SMILES): COc1cccc(Cn2c(CNS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc3cccnc32)c1
InChIKey: YUWHYRWCFFQEIY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 464.59, ALogP 4.26, HBA 6, HBD 1, PSA 86.11, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(O)cc2C(=O)O)cc1
InChIKey: QOUWBJAVCOCLGR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 287.27, ALogP 2.35, HBA 4, HBD 3, PSA 95.86, QED 0.75
Compound (SMILES): Cl.O=C(CN1CCCCC1)Nc1ccc(NC(=O)c2ccccc2Cl)cc1Cl
InChIKey: HJGMDPBCJNXGBM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 406.31, ALogP 4.67, HBA 3, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1cc(CNCCN2CCOCC2)ccc1OCc1cccc(Cl)c1.Cl
InChIKey: WDOSUYLBTAPURK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.91, ALogP 3.35, HBA 5, HBD 1, PSA 42.96, QED 0.66
Compound (SMILES): Cc1ccc(-c2nonc2NC(=O)c2ccc(F)cc2)cc1C
InChIKey: CKHQQOMJKAXFRA-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.32, ALogP 3.74, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(F)cc1
InChIKey: VYZIQHXLSLPCDV-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 353.4, ALogP 4.02, HBA 6, HBD 0, PSA 73.31, QED 0.51
Compound (SMILES): CCCC(=O)c1ccc(C(C)CCC(=O)O)cc1
InChIKey: BVZYDHQOQXNBHL-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 248.32, ALogP 3.64, HBA 2, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): COC(=O)c1cc2occc2n1Cc1c(F)cccc1Cl
InChIKey: OWOCTQZWZPRFSB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 307.71, ALogP 3.86, HBA 4, HBD 0, PSA 44.37, QED 0.69
Compound (SMILES): CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: RYEXXOQXJNBJFJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.41, ALogP 3.79, HBA 5, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIKey: GIFYOCBETMJDJV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 435.39, ALogP 3.56, HBA 6, HBD 3, PSA 147.87, QED 0.36
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccccc2O)cc1
InChIKey: XYOUEIKDWFKWER-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 273.29, ALogP 2.42, HBA 4, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): Oc1nc(/C=C/c2ccccc2C(F)(F)F)cc(C(F)(F)F)n1
InChIKey: ICPGIBOUOUKJRO-AATRIKPKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 334.22, ALogP 4.39, HBA 3, HBD 1, PSA 46.01, QED 0.83
Compound (SMILES): Cc1ccc(C)c2nc(O)c(CN(CCCN(C)C)C(=O)NCc3ccccc3)cc12
InChIKey: OOBJNYVCCUSPJH-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 420.56, ALogP 4.22, HBA 4, HBD 2, PSA 68.7, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)CNC(=O)Cn2cnc3ccccc3c2=O)cc1
InChIKey: AJMIGFFCBXWBIN-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 60808 nM (pChEMBL 4.21999979019165)
Descriptors: MW 378.43, ALogP 2.27, HBA 5, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): COCCN(C(S)=Nc1ccccc1C)C(C)c1cccs1
InChIKey: WQTVOFZBOVDVHH-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 334.51, ALogP 4.68, HBA 3, HBD 1, PSA 24.83, QED 0.47
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1
InChIKey: OWHJVIQZUFQZJS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 388.5, ALogP 4.92, HBA 4, HBD 2, PSA 51.11, QED 0.46
Compound (SMILES): COc1ccc(O)c(C(=O)c2cnn(-c3ccccc3)c2)c1
InChIKey: NYCPIJIUSJOOEV-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 294.31, ALogP 2.82, HBA 5, HBD 1, PSA 64.35, QED 0.75
Compound (SMILES): COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1O
InChIKey: YRKSIFGJBITLBC-GHXNOFRVSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 389.21, ALogP 2.62, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CC(SCc1ccccc1)C(=O)NCc1ccccn1
InChIKey: BGDWDIGSBGFSPY-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 286.4, ALogP 3.02, HBA 3, HBD 1, PSA 41.99, QED 0.89
Compound (SMILES): O=C(CBr)N1CCc2ccccc2C(c2ccccc2)C1
InChIKey: OCAVIGFZAPRJPF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 344.25, ALogP 3.6, HBA 1, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CNC(=S)N(CCc1ccccc1)Cc1cc2cc(OC)c(OC)cc2nc1O
InChIKey: ZFNDIXAUJMUFAF-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 411.53, ALogP 3.51, HBA 5, HBD 2, PSA 66.85, QED 0.58
Compound (SMILES): Cc1cccc(OCC(O)Cn2c(=N)n(CCN3CCOCC3)c3ccccc32)c1.Cl
InChIKey: HHVZHPCNILBKOZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.52, ALogP 2, HBA 7, HBD 2, PSA 75.64, QED 0.6
Compound (SMILES): O=C(NCCOc1ccccc1F)c1ccccc1SCc1ccc(F)cc1
InChIKey: PCERKSBIDOORLV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.46, ALogP 5.07, HBA 3, HBD 1, PSA 38.33, QED 0.42
Compound (SMILES): CC(C)C(NS(=O)(=O)c1cccs1)C(=O)N1CCc2ccccc2C1
InChIKey: HFRBMVLRESIWRX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.52, ALogP 2.64, HBA 4, HBD 1, PSA 66.48, QED 0.87
Compound (SMILES): CCCOc1ccc(C2=NNC(=O)CC2)cc1
InChIKey: JECPTYOLILQNAT-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 232.28, ALogP 2.09, HBA 3, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): CCc1ccc(Sc2cc(C(=O)O)c3ccccc3n2)cc1
InChIKey: LZIGNWNAVPGLTG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 309.39, ALogP 4.65, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Nc1n[nH]c(SCc2ccc3c(c2)OCCO3)n1
InChIKey: BQIGSUNZSKTUGR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.31, ALogP 1.45, HBA 6, HBD 2, PSA 86.05, QED 0.82
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDLPVSKMFDYCOR-HUFXEGEASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 349.41, ALogP 0.35, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccccn2)cc1C
InChIKey: CWAKDGRXIYXBNV-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 278.33, ALogP 2.2, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): C1CCC2=NCCCN2CC1
InChIKey: GQHTUMJGOHRCHB-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 152.24, ALogP 1.66, HBA 2, HBD 0, PSA 15.6, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)N2N=C(C)CC2(O)C(F)(F)F)cc1OC
InChIKey: LHCQUUAAJJVPSX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 346.31, ALogP 2.11, HBA 5, HBD 1, PSA 71.36, QED 0.91
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=N)NCCc2ccccc2)cc1.Cl
InChIKey: NKXDSRFJBNUTOZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 308.47, ALogP 4.8, HBA 1, HBD 2, PSA 35.88, QED 0.56
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1
InChIKey: ZAVSYDFJORQSOM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 3564.8 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.26, ALogP 2.86, HBA 4, HBD 1, PSA 81.47, QED 0.68
Compound (SMILES): Cc1ccc(N2C(=O)N(CC(=O)Nc3ccc(C)cc3Cl)C(=O)C2C)cc1
InChIKey: IONSQGJCGOOJGC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.85, ALogP 3.75, HBA 3, HBD 1, PSA 69.72, QED 0.81
Compound (SMILES): CC(C)OCCCNC(=O)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1
InChIKey: POYBJZPSJMEZAF-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 454.62, ALogP 2.71, HBA 7, HBD 2, PSA 110.28, QED 0.53
Compound (SMILES): CC(C)CC(NS(=O)(=O)c1ccc2c(c1)oc(=O)n2C)C(=O)NCc1cccnc1
InChIKey: DDCQCKZBSJRRSG-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 432.5, ALogP 1.54, HBA 7, HBD 2, PSA 123.3, QED 0.56
Compound (SMILES): COCCOC(=O)c1c(N)n(Cc2ccco2)c2nc3ccccc3nc12
InChIKey: WWARKSPXYUHONM-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 366.38, ALogP 2.61, HBA 8, HBD 1, PSA 105.4, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)COC(=O)CCCc2c[nH]c3ccccc23)cc1
InChIKey: JIMATSCWZFPGKX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 366.42, ALogP 3.68, HBA 4, HBD 2, PSA 80.42, QED 0.6
Compound (SMILES): O=C(O)c1ccccc1CSc1nc2ccccc2o1
InChIKey: UIUXINYILGLYBR-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 285.32, ALogP 3.82, HBA 4, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): C=C(C)COc1ccc(-c2nc(N)nc(C)c2-c2ccc(OC)cc2)c(O)c1
InChIKey: CQMISAYYTJGGAA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 377.44, ALogP 4.37, HBA 6, HBD 2, PSA 90.49, QED 0.62
Compound (SMILES): CCN(CC)c1nc(N)nc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIKey: ITMIGHGHINZPRM-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 356.84, ALogP 1.75, HBA 7, HBD 2, PSA 114.1, QED 0.81
Compound (SMILES): N#Cc1ccccc1NC(=O)COC(=O)c1ccc2c(c1)OCCO2
InChIKey: MIWFNQQLPLBNCZ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 338.32, ALogP 2.12, HBA 6, HBD 1, PSA 97.65, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: GSBYZSGRMFXCBK-BQYQJAHWSA-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 381.44, ALogP 2, HBA 7, HBD 2, PSA 114.46, QED 0.56
Compound (SMILES): CC(C)Oc1cccc(C(=O)C2CCCN(Cc3cnc(N4CCOCC4)s3)C2)c1
InChIKey: DXIDIPQPDSAOAE-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 429.59, ALogP 3.86, HBA 7, HBD 0, PSA 54.9, QED 0.62
Compound (SMILES): CCN(c1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1)C(C)C
InChIKey: KRXKTFAMXHTGEU-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 473.6, ALogP 3.5, HBA 6, HBD 1, PSA 96.02, QED 0.56
Compound (SMILES): NNc1nc2ccccc2c(=O)n1Cc1ccccc1
InChIKey: JQQJIGBDOOKYPC-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 266.3, ALogP 1.73, HBA 5, HBD 2, PSA 72.94, QED 0.56
Compound (SMILES): COc1ccc(C(=O)N2CCN(Cc3ccccc3C(F)(F)F)CC2)cc1.O=C(O)C(=O)O
InChIKey: BBOSLSJIOZNCCR-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 378.39, ALogP 3.67, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): CCCCc1cc(=O)oc2cc(C)c3c(C(C)(C)C)coc3c12
InChIKey: WWVSCKCSOLDXAU-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 5.49, HBA 3, HBD 0, PSA 43.35, QED 0.6
Compound (SMILES): CCOCCCNS(=O)(=O)c1ccc(OC)c(Cl)c1Cl
InChIKey: IHBSFLOIIYBKKK-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 342.24, ALogP 2.71, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): CCOc1cc(C2NC(S)=NC(C)=C2C(=O)Nc2ccccc2)ccc1O
InChIKey: OEGVGQRXENGBLX-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 383.47, ALogP 3.63, HBA 5, HBD 4, PSA 82.95, QED 0.59
Compound (SMILES): O=C(Cn1nnc(-c2ccc(CN3CCOCC3)cc2)n1)N1CCCc2ccccc21
InChIKey: AOMCPYMEOWTJAR-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 418.5, ALogP 2.15, HBA 7, HBD 0, PSA 76.38, QED 0.63
Compound (SMILES): CCCS(=O)(=O)N1CCCC(C(=O)NCCN(C)Cc2ccccc2)C1
InChIKey: CODMFUBGFKIZFU-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 381.54, ALogP 1.69, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Cc1cc(OC(C)C)nc(-c2ccccc2O)n1
InChIKey: YMNZGCSITVSXJG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 244.29, ALogP 2.94, HBA 4, HBD 1, PSA 55.24, QED 0.9
Compound (SMILES): CCOc1ccc(N2CSC(=S)N(c3ccc(OCC)cc3)C2)cc1
InChIKey: DYMYAZDZGJDFMD-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.53, ALogP 4.74, HBA 5, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1
InChIKey: YOUYFSYXBPFHPK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 478.95, ALogP 3.8, HBA 6, HBD 1, PSA 105.92, QED 0.49
Compound (SMILES): Cc1cc(OCCOCCNCc2ccccc2)ccc1C(C)C.O=C(O)C(=O)O
InChIKey: QPJYRJQJOTUZPT-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 327.47, ALogP 4.3, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): Cl.c1cc(CNC2C3CC4CC(C3)CC2C4)ccn1
InChIKey: FUMZYFCZFXLJPW-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 242.37, ALogP 3, HBA 2, HBD 1, PSA 24.92, QED 0.88
Compound (SMILES): Cc1c(Cl)cccc1NC(=O)CN1C(=O)CCn2nc(-c3cccn3C)cc21
InChIKey: IFVBPSQSTZEFOL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.87, ALogP 3.23, HBA 5, HBD 1, PSA 72.16, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc(O)c(NC(=O)/C=C/c2ccccc2)c1
InChIKey: VZVSNKIMSIIUHC-DHZHZOJOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.39, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.65
Compound (SMILES): CN(CC(=O)N1CCCCCC1)S(=O)(=O)c1ccc(Br)s1
InChIKey: HNFCZZIHKDBDOR-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.34, ALogP 2.53, HBA 4, HBD 0, PSA 57.69, QED 0.79
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)N1CCOCC1)CCCCC2
InChIKey: JYAIKSIGGORELE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.44, ALogP 2.17, HBA 5, HBD 0, PSA 66.22, QED 0.63
Compound (SMILES): CC(C)CCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(Cl)ccc2c1=O
InChIKey: WANOVRZWETVQHA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 458.01, ALogP 2.49, HBA 7, HBD 1, PSA 98.13, QED 0.51
Compound (SMILES): O=C(Nc1nc2nccc(-c3ccccc3)n2n1)C(Cl)(Cl)Cl
InChIKey: UZIBEUAZXWUBHA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.6, ALogP 3.1, HBA 5, HBD 1, PSA 72.18, QED 0.72
Compound (SMILES): O=C1NC(=O)C2(Cc3ccccc3N3CCOCC32)C(=O)N1c1ccccc1
InChIKey: HCBMHQSJBAJGHM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 377.4, ALogP 1.72, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): COc1ccc(/C=C/c2c(-c3ccc(OC)cc3)oc3cccnc23)cc1
InChIKey: BNCMGEYHWMPAIV-VGOFMYFVSA-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 357.41, ALogP 5.68, HBA 4, HBD 0, PSA 44.49, QED 0.46
Compound (SMILES): COc1cc(C(C)=O)ccc1OCC(=O)Nc1ccc2nc(C)sc2c1
InChIKey: JOZHCQCIBBPXDJ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 370.43, ALogP 3.83, HBA 6, HBD 1, PSA 77.52, QED 0.67
Compound (SMILES): CC(=O)NC(CC(=O)OCC(=O)c1ccc(NC(=O)CC(C)C)cc1)c1ccccc1
InChIKey: OYYNGBVPZFFKAB-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 424.5, ALogP 3.66, HBA 5, HBD 2, PSA 101.57, QED 0.45
Compound (SMILES): CCOC(=O)CCNC(=O)N1CCCC(N(C)CCc2ccccc2)C1
InChIKey: ZOVZXONIXJKKNK-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 361.49, ALogP 2.29, HBA 4, HBD 1, PSA 61.88, QED 0.72
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C(C)=O)cc2)N2Cc3ccccc3C2=O)cc1
InChIKey: PRZIIBXNUSCULT-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.49, ALogP 4.62, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(C)cc1
InChIKey: WMWHQUGJIKZEDO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 388.49, ALogP 2.89, HBA 4, HBD 1, PSA 75.71, QED 0.67
Compound (SMILES): COc1ccccc1C(=O)NC(=S)Nc1cc(C(=O)O)ccc1C
InChIKey: QAKVTHMRAHWFMT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.39, ALogP 2.83, HBA 4, HBD 3, PSA 87.66, QED 0.74
Compound (SMILES): Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(Oc3ccc(Cl)cc3)nc3c(C)cccn3c2=O)cc1
InChIKey: NWQDWFQOFDOUHJ-KGENOOAVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 491.96, ALogP 5.1, HBA 7, HBD 0, PSA 101.53, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(=O)c1ccco1
InChIKey: QSCGFVNQSQTXOI-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 463.52, ALogP 4.45, HBA 7, HBD 2, PSA 121.43, QED 0.52
Compound (SMILES): C=C(C)Cn1c(CCCNC(=O)c2ccco2)nc2ccccc21
InChIKey: YNXYGWGHJMWMOC-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.4, ALogP 3.57, HBA 4, HBD 1, PSA 60.06, QED 0.53