lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1C2CC=CCC2C(=O)N1c1nc2n(n1)C(c1ccccc1)CC(c1ccccc1)N2
InChIKey: LJUIHPXVUYBPKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 425.49, ALogP 3.88, HBA 6, HBD 1, PSA 80.12, QED 0.51
Compound (SMILES): CCOc1ccc(-n2c(SCc3ccc(C(=O)OC)o3)nc3c(c2=O)SCC3)cc1
InChIKey: UJMRSCBULSTLMM-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 444.53, ALogP 3.95, HBA 9, HBD 0, PSA 83.56, QED 0.31
Compound (SMILES): COc1ccccc1Nc1nc(NCCO)c2ccccc2n1.Cl
InChIKey: UNCCAAZEZCZMFT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.36, ALogP 2.79, HBA 6, HBD 3, PSA 79.3, QED 0.65
Compound (SMILES): CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC
InChIKey: OJBRATZILNJMRG-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 328.4, ALogP 2.31, HBA 7, HBD 2, PSA 118.08, QED 0.87
Compound (SMILES): O=C(Nc1cc(N2CCOCC2)ncn1)c1ccccc1
InChIKey: GPXJVZADBGCOHI-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 284.32, ALogP 1.57, HBA 5, HBD 1, PSA 67.35, QED 0.93
Compound (SMILES): Cc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1
InChIKey: CDPXZYGHQMCKPO-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.38, ALogP 2.8, HBA 2, HBD 2, PSA 41.13, QED 0.85
Compound (SMILES): CC(C)(O)C#Cc1ccc(C(=O)NCc2cccs2)s1
InChIKey: ITHQIFAGCVCJTC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 305.42, ALogP 2.86, HBA 4, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): COc1ccc(-c2ncccc2OC(=O)C23CC4CC(CC(C4)C2)C3)cc1OC.Cl
InChIKey: PJYRYXNFHGOKCW-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 393.48, ALogP 4.89, HBA 5, HBD 0, PSA 57.65, QED 0.68
Compound (SMILES): CC(Oc1cccc(NC(=O)c2cccs2)c1)C(=O)c1ccccc1
InChIKey: ZYYCYVSJFKHGKM-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 351.43, ALogP 4.65, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2[N+](=O)[O-])NC(=O)N1
InChIKey: KIPYWUZZUCRLHD-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.35, ALogP 2.86, HBA 4, HBD 3, PSA 113.37, QED 0.58
Compound (SMILES): CC[n+]1c(C)sc2sc3ccccc3c21.[I-]
InChIKey: RDKHBYIUDLPPQO-UHFFFAOYSA-M
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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 234.37, ALogP 3.73, HBA 2, HBD 0, PSA 3.88, QED 0.56
Compound (SMILES): CCSC1=N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)S1
InChIKey: VYSPHADEYKHZOS-XFXZXTDPSA-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 = 1581.1 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.42, ALogP 4.58, HBA 7, HBD 0, PSA 85.71, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nn2cnc3scc(-c4cccs4)c3c2=O)c(O)c1
InChIKey: QSEKYYYNGDVOEX-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 399.45, ALogP 3.28, HBA 8, HBD 2, PSA 93.45, QED 0.55
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1
InChIKey: WTDDRGSPMMNDAP-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.53, ALogP 4.02, HBA 3, HBD 1, PSA 66.48, QED 0.76
Compound (SMILES): COc1cccc(-c2cc3nc(-c4ccccc4)cc(N4CCC5(CC4)OCCO5)n3n2)c1
InChIKey: ITVQPWMHJQULOF-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.52, ALogP 4.42, HBA 7, HBD 0, PSA 61.12, QED 0.47
Compound (SMILES): N#Cc1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2
InChIKey: SDTCKLROTYTSPK-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.39, ALogP 3.08, HBA 4, HBD 2, PSA 90.19, QED 0.82
Compound (SMILES): CC1(C)Cc2nc(N)c(C(=O)NCCO)cc2CO1
InChIKey: XSWBFMBBLADHMS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 265.31, ALogP 0.24, HBA 5, HBD 3, PSA 97.47, QED 0.73
Compound (SMILES): CCOc1ccc(N2C(=O)/C(=C/c3ccco3)N(C)C2=S)cc1
InChIKey: GVQRVYCUSRAFGV-PTNGSMBKSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 328.39, ALogP 3.28, HBA 4, HBD 0, PSA 45.92, QED 0.64
Compound (SMILES): Cc1cccc2cc(C#N)c(N3CCN(C)CC3)nc12
InChIKey: HATGGZFNSXEADY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8027 nM (pChEMBL 5.090000152587891)
Descriptors: MW 266.35, ALogP 2.17, HBA 4, HBD 0, PSA 43.16, QED 0.79
Compound (SMILES): CCOC(=O)C(C)n1cnc2c(cnn2-c2ccc(Cl)cc2)c1=O
InChIKey: AARVTGUIEGZFIT-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.77, ALogP 2.36, HBA 7, HBD 0, PSA 79.01, QED 0.68
Compound (SMILES): c1cnc2c(OCc3cn4cccnc4n3)cccc2c1
InChIKey: AJNDLLUAKCUAJR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.3, ALogP 2.86, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\c1ccco1
InChIKey: GUIWKJPLRVPTPU-LCYFTJDESA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 62310 nM (pChEMBL 4.210000038146973)
Descriptors: MW 296.28, ALogP 1.94, HBA 4, HBD 1, PSA 79.62, QED 0.69
Compound (SMILES): O=C(Cn1c(=O)sc2ccccc21)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: DJVDHCPOUXJFCP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 431.54, ALogP 2.88, HBA 6, HBD 1, PSA 88.48, QED 0.67
Compound (SMILES): CCn1c(=O)c2cc(C(=O)NCCN3CCOCC3)sc2c2ccccc21
InChIKey: MXJJVVIFUYGGII-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 385.49, ALogP 2.3, HBA 6, HBD 1, PSA 63.57, QED 0.73
Compound (SMILES): COc1ccc(N/C=C\C(=O)c2ccc3c(c2)OCO3)cc1
InChIKey: YYKXXMKEOWTYJK-HJWRWDBZSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 297.31, ALogP 3.23, HBA 5, HBD 1, PSA 56.79, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCCO)CC(O)CON=C2c3ccccc3-c3ccccc32)cc1
InChIKey: YAIYZBXJEQCEIX-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 480.59, ALogP 3.18, HBA 6, HBD 2, PSA 99.43, QED 0.34
Compound (SMILES): O=C(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1cccs1
InChIKey: DVZVARLKXRHJHB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.5, ALogP 4.37, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): CCCOC(=O)c1c(NC(=O)C2C3C=CC(C3)C2C(=O)O)sc2c1CCC(C)C2
InChIKey: IVFLOMBMZSYNAC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 3.9, HBA 5, HBD 2, PSA 92.7, QED 0.54
Compound (SMILES): Cc1sc2nc3c(C(=O)N4CCCC4)cc(C(=O)c4ccccc4O)cn3c(=O)c2c1C
InChIKey: JEKWSVXAVSBYDR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 3.7, HBA 7, HBD 1, PSA 91.98, QED 0.48
Compound (SMILES): CC(=O)n1cc([C@H]2C=C(C(=O)N3CCN(Cc4ccccc4)CC3)O[C@@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIKey: VTQGVLJZPVITEX-ZBWWXOROSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 579.7, ALogP 5.07, HBA 7, HBD 1, PSA 84.24, QED 0.31
Compound (SMILES): CCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O
InChIKey: PRGRIIINWRKQGU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 406.49, ALogP 3.64, HBA 6, HBD 1, PSA 81.54, QED 0.51
Compound (SMILES): O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: GUFDSIDFMZNZRO-UHFFFAOYSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 442.7, ALogP 4.81, HBA 4, HBD 2, PSA 92.47, QED 0.4
Compound (SMILES): Cc1ccccc1OCc1nc(-c2ccc(-n3cccc3)cc2)no1
InChIKey: BXKWITAKLZCLFR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 331.38, ALogP 4.41, HBA 5, HBD 0, PSA 53.08, QED 0.54
Compound (SMILES): Cc1cccc(Cn2c(NCCO)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIKey: SGFPEIVTATYWCH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 343.39, ALogP 0.19, HBA 8, HBD 2, PSA 94.08, QED 0.69
Compound (SMILES): Cc1ccc(CN(C(=O)CNC(=O)c2cccs2)C(C(=O)NCC2CCCO2)c2ccccc2)cc1
InChIKey: PONOHZQTZBEKML-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 505.64, ALogP 3.85, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): CNc1cnn(-c2ccc(C)cc2)c(=O)c1Cl
InChIKey: XJUGRFVWBCQOFL-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 249.7, ALogP 2.24, HBA 4, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccn2-c2ncccn2)cc1C
InChIKey: UJCIPDXIDCSKPT-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 449.56, ALogP 5.21, HBA 5, HBD 1, PSA 58.97, QED 0.4
Compound (SMILES): Cc1c2c(nc3c(C)cccc13)OC(C)C2
InChIKey: GHSCUKABNMKFNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 213.28, ALogP 3.18, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCOc1cc(/C=C(\CC(=O)O)c2nc3ccccc3s2)ccc1OC
InChIKey: QEFKKXACUZZJHN-GXDHUFHOSA-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 369.44, ALogP 4.72, HBA 5, HBD 1, PSA 68.65, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=O)CSc2nc3ccccc3n2-c2ccccc2)c1
InChIKey: PXVDBMGPPPQNQV-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 466.59, ALogP 4.01, HBA 6, HBD 1, PSA 84.3, QED 0.42
Compound (SMILES): CCc1nnc(NC(=O)c2cccc(OC)c2)s1
InChIKey: UZGXRDAFOTZPAT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.32, ALogP 2.36, HBA 5, HBD 1, PSA 64.11, QED 0.92
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1CCCCC1
InChIKey: BXSVOWIFQVJUKH-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 294.2, ALogP 3.17, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=[N+]([O-])c1cnc(N2CCCCC2)c([N+](=O)[O-])c1
InChIKey: MSOPZJOZOWWLIC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 252.23, ALogP 1.89, HBA 6, HBD 0, PSA 102.41, QED 0.6
Compound (SMILES): COc1ccc(Nc2ccc(N3C(=O)CC(C)C3=O)cc2[N+](=O)[O-])cn1
InChIKey: ZRMVNLJKNLXYKW-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 = 48380 nM (pChEMBL 4.320000171661377)
Descriptors: MW 356.34, ALogP 2.64, HBA 7, HBD 1, PSA 114.67, QED 0.5
Compound (SMILES): O=C(CN1CCN(Cc2ccc(Cl)cc2)C1=O)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: SOVQSFQUOYHQMZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 488.01, ALogP 3.05, HBA 4, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: OEHHRXJDSSPBTM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 456.49, ALogP 3.31, HBA 4, HBD 1, PSA 72.96, QED 0.77
Compound (SMILES): C#CCN1C(=O)S/C(=C\c2ccc(-c3ccc(C(=O)O)cc3C)o2)C1=O
InChIKey: VJSVPNMTRZBNQN-YBEGLDIGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.38, ALogP 3.62, HBA 5, HBD 1, PSA 87.82, QED 0.66
Compound (SMILES): Cc1ccc(C)c(N2CCN(C(=O)c3ccc(CS(=O)(=O)c4ccccc4C)o3)CC2)c1
InChIKey: UYFFBNARAWZARA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 452.58, ALogP 4.14, HBA 5, HBD 0, PSA 70.83, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(O)CC(C)(C)CC1=N2
InChIKey: NOBGDGWQNZRAGP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 407.47, ALogP 5.28, HBA 6, HBD 1, PSA 69.51, QED 0.75
Compound (SMILES): COc1cc2c(cc1NC(=O)CSc1nc3ccccc3[nH]1)oc1ccccc12
InChIKey: ZWXWCOUXFRMHHR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 403.46, ALogP 5.2, HBA 5, HBD 2, PSA 80.15, QED 0.39
Compound (SMILES): O=C(CNC1CCCC1)Nc1ccc(N2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: KLYYBMWMBWBJQW-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 315.46, ALogP 3.54, HBA 3, HBD 2, PSA 44.37, QED 0.87
Compound (SMILES): O=C(Cc1nc2ccccc2nc1O)c1ccc(Cl)cc1
InChIKey: PFUPENWSRATQRL-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 298.73, ALogP 3.41, HBA 4, HBD 1, PSA 63.08, QED 0.75
Compound (SMILES): C/C=C\C=C/C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1
InChIKey: ZYCVRKKKINHNJG-OSQBLNFDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.52, ALogP 2.84, HBA 5, HBD 2, PSA 114.09, QED 0.49
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccccc2C)c1
InChIKey: NYSHPLUVNAVPKA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.43, ALogP 3.66, HBA 7, HBD 0, PSA 79.65, QED 0.49
Compound (SMILES): N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1
InChIKey: LTPIGUOTELOGDK-YRNVUSSQSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 323.33, ALogP 3.97, HBA 6, HBD 1, PSA 100.05, QED 0.45
Compound (SMILES): C=CCSc1nnc(NC(=O)c2ccc(Cl)nc2)s1
InChIKey: ADALCYXRLBGHFK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 312.81, ALogP 3.12, HBA 6, HBD 1, PSA 67.77, QED 0.4
Compound (SMILES): Br.N=c1n(CC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: PYZVDFZBLAUSMR-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: SK-MEL-5 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-02_Inhibitor_Dose_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 16921 nM (pChEMBL 4.769999980926514)
Descriptors: MW 420.86, ALogP 4.42, HBA 6, HBD 1, PSA 93.92, QED 0.28
Compound (SMILES): O=C(O)C1CC=CCC1C(=O)NCc1cn2ccccc2n1
InChIKey: TXYHTOSQRPCDIG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 299.33, ALogP 1.62, HBA 4, HBD 2, PSA 83.7, QED 0.84
Compound (SMILES): Cc1ccc(/C=C/C(=O)NCc2cccs2)cc1
InChIKey: WPDJXPTVWIJORA-CMDGGOBGSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 257.36, ALogP 3.39, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): CC1Cc2ccccc2N1C(=O)CSc1nnnn1C(C)C
InChIKey: MKANJRQFRNZDMN-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 317.42, ALogP 2.32, HBA 6, HBD 0, PSA 63.91, QED 0.81
Compound (SMILES): COc1ccc(Cn2nnnc2CN2CCc3ccccc32)cc1
InChIKey: IOLWZYOIDIJUIL-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 321.38, ALogP 2.29, HBA 6, HBD 0, PSA 56.07, QED 0.72
Compound (SMILES): CC1CCCCN1C(=O)CSc1nc(O)cc(-c2ccccc2)n1
InChIKey: ILZQJTDKIRMNMZ-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 63510 nM (pChEMBL 4.199999809265137)
Descriptors: MW 343.45, ALogP 3.34, HBA 5, HBD 1, PSA 66.32, QED 0.68
Compound (SMILES): NNc1nc(-c2ccccc2Cl)c2cc(Br)ccc2n1
InChIKey: JVJKQFMIRXQVLM-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.62, ALogP 4, HBA 4, HBD 2, PSA 63.83, QED 0.54
Compound (SMILES): CCOC(=O)c1sc2ncnc(NCC(c3cccs3)N(C)C)c2c1C
InChIKey: JZEWNXLPVCBZMQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.53, ALogP 3.95, HBA 8, HBD 1, PSA 67.35, QED 0.62
Compound (SMILES): CN(C)c1ccc(NC(=O)CSc2nc(O)c3c(n2)CCCC3)cc1
InChIKey: XGPUIBFXHZBYOR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 358.47, ALogP 2.86, HBA 6, HBD 2, PSA 78.35, QED 0.63
Compound (SMILES): COCC1CCCN(C(=O)c2ccc3nc(Cc4cccc(Cl)c4)oc3c2)C1
InChIKey: BBMPLSDHLJTKQA-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 398.89, ALogP 4.57, HBA 4, HBD 0, PSA 55.57, QED 0.63
Compound (SMILES): CC1=CC(=Cc2sc3ccccc3[n+]2C)C=C(C)O1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: TVIYIMOETDFMSK-UHFFFAOYSA-M
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 270.38, ALogP 3.95, HBA 2, HBD 0, PSA 13.11, QED 0.72
Compound (SMILES): Cc1cc(-n2c(C)cc(C(=O)CSc3nnc4sc5ccccc5n34)c2C)no1
InChIKey: WCUWBZKVYJQNDE-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 423.52, ALogP 4.62, HBA 9, HBD 0, PSA 78.22, QED 0.3
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3c(c(=O)n2C)SC(C)C3)cc1
InChIKey: SFHXNTMJJBVWLW-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.52, ALogP 2.95, HBA 7, HBD 1, PSA 73.22, QED 0.6
Compound (SMILES): CCCCCC(=O)Nc1c(-c2ccc(OC)cc2)c(=O)c2ccccc2n1C
InChIKey: ARCSNHKTZYTSBF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.47, ALogP 4.73, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c(C)n1-c1ccc(C(=O)O)cc1
InChIKey: LMMIENATFTZTGH-UDWIEESQSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 477.9, ALogP 4.11, HBA 5, HBD 2, PSA 108.71, QED 0.42
Compound (SMILES): COc1ccccc1CNCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIKey: XHQKQZPAVNQFNU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466, ALogP 3.64, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): O=C(Nc1nnc(C2CC2)s1)c1ccncc1
InChIKey: NZTFKOHUTXYYJC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 246.29, ALogP 2.06, HBA 5, HBD 1, PSA 67.77, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NCC(=O)OCC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: IPSJJARAPXWWOF-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.39, ALogP 1.18, HBA 7, HBD 2, PSA 144.71, QED 0.27
Compound (SMILES): O=C1NC(=O)N(CC2CCCO2)C(=O)/C1=C\c1c[nH]c2ccccc12
InChIKey: IMJCKBGLICSZHH-ZSOIEALJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.35, ALogP 1.81, HBA 4, HBD 2, PSA 91.5, QED 0.66
Compound (SMILES): CCS(=O)(=O)c1ccc2oc(Nc3cccc(OC)c3)nc2c1
InChIKey: XIXZTNZBQZJIHI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.38, ALogP 3.37, HBA 6, HBD 1, PSA 81.43, QED 0.77
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)SC(N(c2ccccc2)c2ccccc2)=N1
InChIKey: WBGDAEALUNLTLQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.91, ALogP 6.24, HBA 3, HBD 0, PSA 32.67, QED 0.53
Compound (SMILES): Cc1ccc(N2C(=O)C3ON(c4ccccc4)C(c4ccncc4)C3C2=O)c(C)c1
InChIKey: FVAZHGFOSSHRCS-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.45, ALogP 3.75, HBA 5, HBD 0, PSA 62.74, QED 0.63
Compound (SMILES): Cc1ccc(C)c(CSc2nnc(-c3cccnc3)o2)c1
InChIKey: RMMCKEVEQQHBQD-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 297.38, ALogP 4.04, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): CCCCCSc1cc(OC)c(CCN(C)C)cc1OC.O=C(O)/C=C\C(=O)O
InChIKey: DSJJTMFUKPMHAG-BTJKTKAUSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 311.49, ALogP 4.09, HBA 4, HBD 0, PSA 21.7, QED 0.48
Compound (SMILES): O=C(c1ccc2nc(Cc3cccc(Cl)c3)oc2c1)N1CCOCC1
InChIKey: OWJKLKFUSVSQIU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.81, ALogP 3.54, HBA 4, HBD 0, PSA 55.57, QED 0.72
Compound (SMILES): O=c1c(Cl)c(N2CCOCC2)cnn1-c1nc2ccccc2[nH]1
InChIKey: SQKGUQCANSZREN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.76, ALogP 1.6, HBA 6, HBD 1, PSA 76.04, QED 0.77
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccc2c(c1)OCCO2
InChIKey: VTFIRFJGFVGUQW-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 331.39, ALogP 3.44, HBA 5, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): Cc1cc(C)n2nc(C(=O)Oc3ccc4c(c3)OCO4)nc2n1
InChIKey: NOBZHCRXKZWYRV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.29, ALogP 1.69, HBA 8, HBD 0, PSA 87.84, QED 0.53
Compound (SMILES): Oc1nc([S-])nc2sc3c(c12)CCCC3.[K+]
InChIKey: FZJWHXFAHJGLAZ-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.34, ALogP 2.56, HBA 5, HBD 2, PSA 46.01, QED 0.55
Compound (SMILES): CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIKey: SHTYEDHRCHTDDY-MDZDMXLPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2178.48 nM (pChEMBL 5.659999847412109)
Descriptors: MW 243.26, ALogP 3.49, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): CC(C)C(=O)NC(=S)Nc1ccccn1
InChIKey: YZBNMXSFXPCUPG-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 223.3, ALogP 1.55, HBA 3, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)ccc1OC)C2
InChIKey: IKBBKSAKWKREEY-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 343.38, ALogP 3.04, HBA 5, HBD 1, PSA 77.62, QED 0.86
Compound (SMILES): COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N
InChIKey: ACIZZXXGRGTORB-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 4.15, HBA 6, HBD 0, PSA 76.12, QED 0.51
Compound (SMILES): CC1=CC2=NC(=O)/C(=C\c3cccn3CCOc3cc(C)cc(C)c3)C(=N)N2O1
InChIKey: YEGGYOHIXFAKCM-CUVVSLBBSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 390.44, ALogP 3.63, HBA 5, HBD 1, PSA 79.91, QED 0.79
Compound (SMILES): COc1cc(C(=O)Nc2nc(C)c(Cc3ccc4c(c3)OCO4)s2)cc(OC)c1OC
InChIKey: JAUWURZCRYTUQJ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.49, ALogP 4.05, HBA 8, HBD 1, PSA 88.14, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)CC1
InChIKey: SQHIYOLMMYPVTR-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 462.6, ALogP 3.09, HBA 7, HBD 1, PSA 91.84, QED 0.68