lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1oc2nc(CC(C)C)c3c(c2c1N)CCC3
InChIKey: LXUAVIPUGDDUJH-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 91670 nM (pChEMBL 4.039999961853027)
Descriptors: MW 302.37, ALogP 3.27, HBA 5, HBD 1, PSA 78.35, QED 0.88
Compound (SMILES): C[C@@H](CO)NC(=O)c1ccc2c3n(nc2c1)-c1ccccc1CO3
InChIKey: ZEDBRFXWMRHMAA-NSHDSACASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.35, ALogP 2.03, HBA 5, HBD 2, PSA 76.38, QED 0.77
Compound (SMILES): CC1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1
InChIKey: LZLPBGGEPLMZGZ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 446.55, ALogP 4.38, HBA 5, HBD 0, PSA 62.99, QED 0.54
Compound (SMILES): CN(C)C(=O)Oc1ccc(OC(=O)c2ccccc2)cc1
InChIKey: YROYORIEZFWBBX-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 285.3, ALogP 2.97, HBA 4, HBD 0, PSA 55.84, QED 0.64
Compound (SMILES): CCN1CCN(C(=O)c2cc3c(=O)n4ccccc4nc3n2Cc2ccccc2)CC1
InChIKey: WRPAVBMCYAETTC-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 415.5, ALogP 2.48, HBA 6, HBD 0, PSA 62.85, QED 0.51
Compound (SMILES): Cn1c(-c2ccc(Br)o2)nc2cc(Br)ccc21
InChIKey: RWFILZXCLJOOIP-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 356.02, ALogP 4.36, HBA 3, HBD 0, PSA 30.96, QED 0.65
Compound (SMILES): COc1cc(CNCCc2c[nH]c3ccccc23)ccc1OCc1ccccc1F.Cl
InChIKey: AGPVRVPBLAKESX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.49, ALogP 5.23, HBA 3, HBD 2, PSA 46.28, QED 0.38
Compound (SMILES): CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc4c(cc3s2)OCO4)cc1
InChIKey: JICAPKLAVDAQFT-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.55, ALogP 3.08, HBA 8, HBD 1, PSA 107.06, QED 0.58
Compound (SMILES): CNc1sc(C(=O)c2ccccc2F)c(N)c1-c1nc2ccccc2s1
InChIKey: CDDOMAQODCBJKI-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 383.47, ALogP 5.02, HBA 6, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CCCn1cnc2cc(NCc3ccccn3)ccc21
InChIKey: KFCSKMZRASTESH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 266.35, ALogP 3.45, HBA 4, HBD 1, PSA 42.74, QED 0.77
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN=C(N)COc1ccc(Cl)cc1
InChIKey: LTJCASVCGNJWBJ-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1701 nM (pChEMBL 5.769999980926514)
Descriptors: MW 453.71, ALogP 4.69, HBA 5, HBD 2, PSA 102.74, QED 0.32
Compound (SMILES): O=C(NC1CCN(C(=O)N2c3ccccc3Sc3ccccc32)CC1)c1ccco1
InChIKey: NVNVFISQZPQKMK-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 419.51, ALogP 4.9, HBA 4, HBD 1, PSA 65.79, QED 0.64
Compound (SMILES): O=C(Nc1nccs1)c1ccc(S(=O)(=O)NCC2CCCCC2)cc1
InChIKey: QFQOHPYLCCJBDK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 379.51, ALogP 3.25, HBA 5, HBD 2, PSA 88.16, QED 0.81
Compound (SMILES): O=C1N/C(=C/c2ccc(N3CCOCC3)o2)C(=O)N1c1ccccc1
InChIKey: DMSXYYIILDMJHD-NTCAYCPXSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.35, ALogP 2.21, HBA 5, HBD 1, PSA 75.02, QED 0.69
Compound (SMILES): Cc1nc(N)sc1-c1csc(N(C)c2ccc(O)cc2)n1
InChIKey: NKKLOKNOTRLEMO-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 318.43, ALogP 3.63, HBA 7, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): C1=CC2c3ccccc3NC(c3ccncc3)C2C1
InChIKey: XMUOAVOTTRCNEM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.33, ALogP 3.91, HBA 2, HBD 1, PSA 24.92, QED 0.77
Compound (SMILES): CC(=O)c1c(C)[nH]c(C(=O)Nc2ccc3c(c2)OCCO3)c1C
InChIKey: JXRJLDVOEJJWAP-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 314.34, ALogP 2.86, HBA 4, HBD 2, PSA 80.42, QED 0.85
Compound (SMILES): COc1ccnc(CSC(=N)Nc2ccccc2OC)c1.Cl
InChIKey: SXSPERAXNCAUKD-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 303.39, ALogP 3.38, HBA 5, HBD 2, PSA 67.23, QED 0.65
Compound (SMILES): O=C(O)C1CC(c2ccc(F)cc2)=NO1
InChIKey: PBZBMHSUDXPYCP-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS Activators of the Apaf-1 Pathway in Fluorescent format. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489031, AID492946]
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 209.18, ALogP 1.4, HBA 3, HBD 1, PSA 58.89, QED 0.8
Compound (SMILES): c1ccc2c(c1)nc(NCC1CCCO1)c1nnnn12
InChIKey: FEZITXGYXLHBPS-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.3, ALogP 1.26, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): O=Cc1ccc(-c2nc3ccccc3s2)o1
InChIKey: WTVOYONXUGCDPY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.26, ALogP 3.37, HBA 4, HBD 0, PSA 43.1, QED 0.63
Compound (SMILES): O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Cl)cc1
InChIKey: DFFQMJNCLRAKKZ-UYRXBGFRSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 439.86, ALogP 3.48, HBA 6, HBD 1, PSA 93.78, QED 0.45
Compound (SMILES): COCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
InChIKey: LYERZBXXDDMQGA-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1849, AID1852, AID2333, AID2335, AID2798]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.47, ALogP 1.79, HBA 7, HBD 1, PSA 81.91, QED 0.48
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2cc3nc(-c4cccc(OC)c4)cc(C(F)(F)F)n3n2)C1
InChIKey: LLQYMTZXJVPODZ-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 476.46, ALogP 3.84, HBA 7, HBD 0, PSA 86.03, QED 0.52
Compound (SMILES): c1ccc(CN2CCN(c3nc(-c4ccccn4)nc4ccccc34)CC2)cc1
InChIKey: IHPPNIZLGNQUKL-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 381.48, ALogP 4.01, HBA 5, HBD 0, PSA 45.15, QED 0.53
Compound (SMILES): CC(NC(=O)Nc1nnc(C(F)(F)F)s1)(C(F)(F)F)C(F)(F)F
InChIKey: KOWJQOYLMHWFCV-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 376.2, ALogP 3.56, HBA 4, HBD 2, PSA 66.91, QED 0.78
Compound (SMILES): COc1ccc(C(c2sc3nc(C)nn3c2O)N2CCc3ccccc3C2)cc1
InChIKey: GLLWHEFHFZTHRP-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 406.51, ALogP 3.96, HBA 7, HBD 1, PSA 62.89, QED 0.56
Compound (SMILES): Cc1ccc2nc(NC(=O)CN(C)S(=O)(=O)c3ccc(Br)s3)sc2c1
InChIKey: FCQUWWDXGSTWHJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 460.4, ALogP 3.69, HBA 6, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): Cc1ccc(C2NC(=O)c3c(sc4c3CCN(C)C4)N2)o1
InChIKey: IACUPSOPQKNKNV-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 303.39, ALogP 2.49, HBA 5, HBD 2, PSA 57.51, QED 0.85
Compound (SMILES): N#Cc1cc2c(nc1SCC(=O)Nc1sc3c(c1C#N)CCC3)CCCCC2
InChIKey: IOUURZDPVBSSGL-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.55, ALogP 4.37, HBA 6, HBD 1, PSA 89.57, QED 0.6
Compound (SMILES): N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2C1c1ccoc1
InChIKey: NNCIFKNQFUWHCL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.34, ALogP 2.95, HBA 6, HBD 2, PSA 100.86, QED 0.76
Compound (SMILES): C/C=C\C=C\C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1
InChIKey: HAIZKMIMEAZPJA-VKMBCVRYSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  11900 nM (pChEMBL 4.923999786376953)
Descriptors: MW 548.64, ALogP 4.54, HBA 5, HBD 2, PSA 114.09, QED 0.32
Compound (SMILES): CCCN(CCC)C(=S)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: FNPLGUOFZNEWCZ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.49, ALogP 4.49, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)n3nc(NC(=O)c4cccs4)nc3N2)cc1
InChIKey: CLWUXKMSFRDJQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 431.52, ALogP 4.75, HBA 7, HBD 2, PSA 81.07, QED 0.48
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2s1
InChIKey: NNLPRDFLHLZBIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc2nsnc12
InChIKey: SSGUWQAALJPDJC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 270.32, ALogP 3.34, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): Cc1ccsc1/C=C1\CCc2ccccc2C1=O
InChIKey: OYQFLMJAFRQFBO-JLHYYAGUSA-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 254.35, ALogP 4.27, HBA 2, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZBFJGCPTEJGLQX-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 486.6, ALogP 3.69, HBA 8, HBD 1, PSA 101.49, QED 0.46
Compound (SMILES): CCCCNC(=O)Nc1ccc(C2SCCS2)cc1
InChIKey: QHVVWGUSILODIM-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 35263 nM (pChEMBL 4.449999809265137)
Descriptors: MW 296.46, ALogP 4.09, HBA 3, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1nc2ccccc2c2oc(C(=O)NCC3COc4ccccc4O3)cc12
InChIKey: QQTLLZHRWJKKQK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.4, ALogP 3.86, HBA 5, HBD 1, PSA 73.59, QED 0.59
Compound (SMILES): O=c1cc(CO)oc(C(Nc2cccc(C(F)(F)F)c2)c2ccccn2)c1O
InChIKey: QXXFYAVFYIHEBC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 392.33, ALogP 3.45, HBA 6, HBD 3, PSA 95.59, QED 0.62
Compound (SMILES): CN(CCOc1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cn1
InChIKey: ZUZPKZARUXAZQT-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.94, ALogP 3.42, HBA 5, HBD 0, PSA 62.74, QED 0.7
Compound (SMILES): CSc1nc2ccc(S(=O)(=O)NC3CCCCC3)cc2s1
InChIKey: OQZHWXPRMUYGEB-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 342.51, ALogP 3.63, HBA 5, HBD 1, PSA 59.06, QED 0.86
Compound (SMILES): O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C2c3ccccc3C=CN21
InChIKey: JAJLXQUYCSIQMQ-NPZNXQLHSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 485.54, ALogP 3.7, HBA 6, HBD 1, PSA 88.18, QED 0.67
Compound (SMILES): COc1ccc(N2C(=O)/C(=C\c3ccco3)N=C2SCC(=O)NC(C)C)cc1Cl
InChIKey: GKOOLATVKUGOHF-MHWRWJLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 433.92, ALogP 3.94, HBA 6, HBD 1, PSA 84.14, QED 0.7
Compound (SMILES): C=CCN1C(=O)NC(=O)C(Cc2ccc(OC)c(OC)c2)C1=O
InChIKey: NNMGFXIYGXIDHC-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 318.33, ALogP 1.13, HBA 5, HBD 1, PSA 84.94, QED 0.63
Compound (SMILES): c1ccc2c(-c3nc(-c4ccncc4)no3)cccc2c1
InChIKey: NXGVDNRYEQZTQI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.3, ALogP 3.95, HBA 4, HBD 0, PSA 51.81, QED 0.55
Compound (SMILES): O=C(COC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1)Nc1ncc(Cl)cc1Cl
InChIKey: CJMIAGMGAIOLBU-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 551.79, ALogP 3.53, HBA 8, HBD 1, PSA 148.81, QED 0.31
Compound (SMILES): C=CCN1C(=O)/C(=C/c2cccs2)C(=O)NC1=S
InChIKey: WABDRTXYPFNUPO-VQHVLOKHSA-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 278.36, ALogP 1.56, HBA 4, HBD 1, PSA 49.41, QED 0.39
Compound (SMILES): Cc1ccccc1Oc1cc(NC(=O)Cn2cnc([N+](=O)[O-])c2)cc([N+](=O)[O-])c1
InChIKey: HABKZSYMHBAXMR-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 397.35, ALogP 3.44, HBA 8, HBD 1, PSA 142.43, QED 0.48
Compound (SMILES): O=C(CCl)Nc1ccc(Oc2cnc3ccccc3n2)cc1
InChIKey: IDDWMUSDKXSVDY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.74, ALogP 3.6, HBA 4, HBD 1, PSA 64.11, QED 0.75
Compound (SMILES): O=C(Nc1nc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)c1ccco1
InChIKey: TZBVZOWUBHZKLX-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 381.39, ALogP 4.3, HBA 6, HBD 1, PSA 85.32, QED 0.5
Compound (SMILES): COc1cc(C2Nc3cccc4cccc(c34)N2)cc(OC)c1OC(C)=O
InChIKey: DEOHLIFPIZMPNM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.4, ALogP 4.32, HBA 6, HBD 2, PSA 68.82, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1nnc(S)s1
InChIKey: JEXADIMZJDHSDJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.32, ALogP 1.78, HBA 6, HBD 3, PSA 92.18, QED 0.59
Compound (SMILES): Cc1ccc2cc3cc(C(=O)N(C)c4ccccc4)oc3nc2c1
InChIKey: WSGWRVKBWVFONF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.36, ALogP 4.57, HBA 3, HBD 0, PSA 46.34, QED 0.54
Compound (SMILES): COc1ccc(OCc2nnc(S)n2N)cc1
InChIKey: KJLSUWJYBZBVIJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 252.3, ALogP 0.87, HBA 7, HBD 2, PSA 75.19, QED 0.62
Compound (SMILES): CCCCCc1ccc(-c2ccc(C(=O)O)cc2)nc1
InChIKey: LLDGJJJHJCIBCL-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 269.34, ALogP 4.18, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): O=C(Nc1cc2c3c(c1)C1CCCC1CN3CC1CCCC21)c1ccccc1
InChIKey: MHYNSJVWRVYYJJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.51, ALogP 5.54, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): COc1ccc(C(=O)/C=C2/Sc3cc4c(cc3N2C)OCO4)cc1
InChIKey: FIWZFLHIRYSPQG-QGMBQPNBSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04578
Assay: PubChem BioAssay. Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9: TR-FRET-based biochemical high throughput dose response assay to identify small molecules that bind to the control antibody, PG126, which binds to a distinct site on the HIV envelope different from the PG9 binding site. (Class of assay: confirmatory) 
Measurement: IC50  2448 nM (pChEMBL 5.611000061035156)
Descriptors: MW 341.39, ALogP 3.69, HBA 6, HBD 0, PSA 48, QED 0.63
Compound (SMILES): COc1cc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O
InChIKey: WUIWMJGKUBDHBR-SFQUDFHCSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 31510 nM (pChEMBL 4.5)
Descriptors: MW 424.41, ALogP 2.38, HBA 8, HBD 1, PSA 117.74, QED 0.45
Compound (SMILES): CCCc1nc(-c2cc3ccc(C)cc3nc2O)no1
InChIKey: ZQCNVMCGYKFOIC-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.25, HBA 5, HBD 1, PSA 72.04, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nc(-c2c(C)[nH]c3ccccc23)cs1
InChIKey: XGBPUZLDMSIPHG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 335.43, ALogP 5.35, HBA 4, HBD 2, PSA 49.94, QED 0.53
Compound (SMILES): C=CCn1c(C)cc(C(=O)CN2C(=O)c3ccccc3C2=O)c1C
InChIKey: CPQXWBRAMROFKM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 322.36, ALogP 2.77, HBA 4, HBD 0, PSA 59.38, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccccn2)cc1
InChIKey: GFHMCCZEIHMATM-JXMROGBWSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 239.27, ALogP 2.99, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n2)o1
InChIKey: FMHHBJHIEYEQCY-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 415.47, ALogP 4.9, HBA 4, HBD 0, PSA 49.58, QED 0.48
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1
InChIKey: OIADGIDTZVRINS-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 = 32959 nM (pChEMBL 4.480000019073486)
Descriptors: MW 243.7, ALogP 3.16, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)c1cc(-c2ccc(O)cc2)on1
InChIKey: JZRYBXQMOMQNJF-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 348.28, ALogP 4.32, HBA 4, HBD 2, PSA 75.36, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1
InChIKey: MGTXBHJPZNEDOG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.54, ALogP 4.48, HBA 6, HBD 0, PSA 50.08, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)c2nc3ccccc3s2)cc1
InChIKey: AMWCIUSDQZXUTB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.34, ALogP 3.56, HBA 4, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): Cc1nc(N2CCN(C(=O)c3cccs3)CC2)c2c3c(sc2n1)CCCC3
InChIKey: VPFJJEBHYFVAOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.56, ALogP 3.9, HBA 6, HBD 0, PSA 49.33, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)sc[n+]2Cc1ccccc1.[Br-]
InChIKey: AWOUDTZXCORIIR-UHFFFAOYSA-M
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 18590 nM (pChEMBL 4.730000019073486)
Descriptors: MW 240.35, ALogP 3.55, HBA 1, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): CC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3
InChIKey: BBLMWNRDFUEGRR-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 300.34, ALogP 2.56, HBA 6, HBD 0, PSA 72.21, QED 0.81
Compound (SMILES): Cc1sc2ncnc(SCC(=O)NC(=O)NCc3ccco3)c2c1C
InChIKey: VZJKHXKVSRZPSC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 376.46, ALogP 3.02, HBA 7, HBD 2, PSA 97.12, QED 0.52
Compound (SMILES): CC(=O)NC(c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O
InChIKey: IKICXBRNLCTRJL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 337.34, ALogP 3.07, HBA 5, HBD 2, PSA 105.36, QED 0.56
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1
InChIKey: PREYRGJHMBHTNF-BQYQJAHWSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 4288 nM (pChEMBL 5.369999885559082)
Descriptors: MW 438.88, ALogP 4.34, HBA 5, HBD 0, PSA 39.68, QED 0.51
Compound (SMILES): Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: OBSGQVDNNQIQDX-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 306.41, ALogP 4, HBA 4, HBD 0, PSA 33.43, QED 0.72
Compound (SMILES): CCCCOC(=O)Nc1ccc(C(C)C)cc1
InChIKey: ANEVNTVNBOUJDP-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 235.33, ALogP 4.16, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): O=c1c2cc(Br)ccc2nc(-c2ccc([N+](=O)[O-])cc2)n1O
InChIKey: VLJLVHOWNLXNQR-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 2563 nM (pChEMBL 5.590000152587891)
Descriptors: MW 362.14, ALogP 2.97, HBA 6, HBD 1, PSA 98.26, QED 0.43
Compound (SMILES): N=C1/C(=C\c2ccc(O)c(O)c2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN12
InChIKey: MQSUYHGAVXQXMY-CJPOYQPDSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 413.46, ALogP 2.12, HBA 7, HBD 3, PSA 129.65, QED 0.51
Compound (SMILES): CC(C)n1c(C(=O)OCC(=O)NCc2ccc3c(c2)OCO3)cc2sccc21
InChIKey: QIUUCAWOLNCVPG-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 400.46, ALogP 3.49, HBA 7, HBD 1, PSA 78.79, QED 0.64
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCC2
InChIKey: DHDKKNRCKBHABW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 319.42, ALogP 2.35, HBA 6, HBD 2, PSA 94.46, QED 0.84
Compound (SMILES): O=C1CC(O)(C(F)F)Oc2ccc3ccccc3c21
InChIKey: AYPOIRFWTXBBMM-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 264.23, ALogP 2.76, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCCCOC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIKey: LSNAWKABVSRULD-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 287.74, ALogP 3.71, HBA 4, HBD 1, PSA 56.79, QED 0.81
Compound (SMILES): Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIKey: MAIJHNXXYNUJMW-XSFVSMFZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 489.51, ALogP 4.52, HBA 7, HBD 1, PSA 113.43, QED 0.24
Compound (SMILES): COc1cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc(O)c1O
InChIKey: BUROKOGOWXVRCQ-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 378.88, ALogP 3.26, HBA 5, HBD 2, PSA 56.17, QED 0.63
Compound (SMILES): Clc1ccc(OCc2cn3cccnc3n2)c2ncccc12
InChIKey: WEATWSHJRYOINE-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 = 223.9 nM (pChEMBL 6.650000095367432)
Descriptors: MW 310.74, ALogP 3.51, HBA 5, HBD 0, PSA 52.31, QED 0.58
Compound (SMILES): c1ccc(-c2cn3cccnc3n2)cc1
InChIKey: ONYRUSCZUWEZDP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 195.22, ALogP 2.4, HBA 3, HBD 0, PSA 30.19, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)nc2c3ccccc3ccn12
InChIKey: LQOBCPWHDVTSJV-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 254.29, ALogP 2.97, HBA 4, HBD 0, PSA 43.6, QED 0.66
Compound (SMILES): COc1ccc(CNCCC(c2ccc(F)cc2)c2ccc(OC)cc2)cc1
InChIKey: VKNDOFXTCCPRML-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: PUBCHEM_BIOASSAY: SAR analysis of antagonists of the Cannabinoid Receptor 2 using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 379.48, ALogP 5.15, HBA 3, HBD 1, PSA 30.49, QED 0.52
Compound (SMILES): c1ccc(N2CCN(c3nc4ccccc4n4nnnc34)CC2)cc1
InChIKey: FEMHTZKSJBXSBZ-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 331.38, ALogP 2, HBA 7, HBD 0, PSA 62.45, QED 0.56
Compound (SMILES): CC(C)CC(=O)NC(=S)Nc1cccc2nsnc12
InChIKey: UOUUBWCGJLOSMH-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 294.41, ALogP 2.55, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1csc([N+](=O)[O-])c1
InChIKey: FRBVFYWBWOUZIY-UHFFFAOYSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 8111 nM (pChEMBL 5.090000152587891)
Descriptors: MW 297.72, ALogP 3.95, HBA 4, HBD 2, PSA 84.27, QED 0.66
Compound (SMILES): CC1=CC(=O)NP(=O)(Oc2ccc3ccccc3c2)N1
InChIKey: PKSVLKGIROYRDK-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 288.24, ALogP 2.95, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Cc1cnc(NC(=O)CSc2ncc(-c3ccccc3)n2Cc2ccco2)s1
InChIKey: FIPGYNWVOVQRRX-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 410.52, ALogP 4.69, HBA 7, HBD 1, PSA 72.95, QED 0.45