lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)NC3CCCC(C)C3C)c3ccccc3c2=O)c(OC)c1
InChIKey: ZYSCSSCVRVBIIR-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 492.58, ALogP 3.07, HBA 7, HBD 2, PSA 111.55, QED 0.52
Compound (SMILES): O=C(Nc1ccc2c(c1)C(=O)N(C1CCCCC1)C2=O)C1CCCO1
InChIKey: LCIZNURUWMASGP-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 342.4, ALogP 2.73, HBA 4, HBD 1, PSA 75.71, QED 0.86
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CC(C)c1ccccc1
InChIKey: JPXPUXXVYZLUGN-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 303.79, ALogP 4.48, HBA 2, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: RZQWIVSBRCUTMN-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 402.47, ALogP 1.9, HBA 4, HBD 2, PSA 103.78, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Cn2c3ccccc3c3nc4n(c(=O)c32)CCS4)cc1
InChIKey: REECKKLIOHBMCU-UHFFFAOYSA-N
Target: Serine/threonine-protein phosphatase (SINGLE PROTEIN), Candida dubliniensis (strain CD36 / CBS 7987 / NCPF 3949 / NRRLY-17841) (Yeast)
UniProt: B9W6M3
Assay: PUBCHEM_BIOASSAY: Reversing Antifungal Drug Resistance Measured in Microorganism System Using Plate Reader - 2037-01_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2007]
Measurement: AC50 = 4099 nM (pChEMBL 5.389999866485596)
Descriptors: MW 406.47, ALogP 3.1, HBA 7, HBD 1, PSA 78.15, QED 0.53
Compound (SMILES): CCOC(=O)N1CCN(C(=O)/C(=C/c2cccc3ccccc23)NC(=O)c2ccc(OC)cc2)CC1
InChIKey: PWZDUGHSSXFXOD-PLRJNAJWSA-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 487.56, ALogP 3.92, HBA 5, HBD 1, PSA 88.18, QED 0.53
Compound (SMILES): O=C(C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)N1CCC(Cc2ccccc2)CC1
InChIKey: UHWQCEPDAVOTFM-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.65, ALogP 2.26, HBA 5, HBD 0, PSA 79.39, QED 0.63
Compound (SMILES): Cc1nnc2sc(-c3csc4c3CCCC4)nn12
InChIKey: PVRJKRPYWFUCNB-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 276.39, ALogP 3.1, HBA 6, HBD 0, PSA 43.08, QED 0.69
Compound (SMILES): Cn1c(=O)n(-c2ccccc2)c(=O)n([C@@H](Cc2ccccc2)C(N)=O)c1=O
InChIKey: DLMJHHOXCUKLJY-HNNXBMFYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.38, ALogP -0.03, HBA 7, HBD 1, PSA 109.09, QED 0.68
Compound (SMILES): COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1
InChIKey: OUTOKYAVMMRNCL-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 453.5, ALogP 2.98, HBA 8, HBD 1, PSA 124.11, QED 0.74
Compound (SMILES): COc1ccc(C(C#N)N2CCOCC2)cc1
InChIKey: FFBHHRZLHWDGQN-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 232.28, ALogP 1.59, HBA 4, HBD 0, PSA 45.49, QED 0.79
Compound (SMILES): CCCn1nc(C(=O)Nc2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: ZCDLCNNOJNRLEJ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 347.38, ALogP 2.94, HBA 5, HBD 2, PSA 92.67, QED 0.59
Compound (SMILES): Cc1cccc(C(=N)NOC(=O)c2cccc3ccccc23)c1
InChIKey: SLAZJGZRDWUMRR-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 304.35, ALogP 3.84, HBA 3, HBD 2, PSA 62.18, QED 0.43
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIKey: PWAJCFGQHHRUJH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 486.46, ALogP 3.15, HBA 9, HBD 2, PSA 162.14, QED 0.2
Compound (SMILES): CCCOC(=O)/C(=C\C=C\c1ccco1)NC(=O)c1ccccc1
InChIKey: OAGKLZAKVHNOBE-MKILNOHCSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 325.36, ALogP 3.56, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIKey: WSXBAXLEVDIJGF-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 362.43, ALogP 2.96, HBA 6, HBD 1, PSA 85.36, QED 0.77
Compound (SMILES): COc1ccc(C2C(C(=O)c3ccccc3)=C(O)C(=O)N2CO)cc1
InChIKey: RSNFETWWZIRPOF-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 339.35, ALogP 2.22, HBA 5, HBD 2, PSA 87.07, QED 0.82
Compound (SMILES): N#CC1=C(S)N(c2ccccc2)C(c2cccs2)NC1=O
InChIKey: DVOZOHPFZNCFDJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 313.41, ALogP 3.05, HBA 5, HBD 2, PSA 56.13, QED 0.84
Compound (SMILES): COc1ccc(/C=C/C(=O)NNc2c(F)c(F)cc(F)c2F)cc1OC
InChIKey: PORJERZWFDVVRG-GQCTYLIASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.3, ALogP 3.42, HBA 4, HBD 2, PSA 59.59, QED 0.35
Compound (SMILES): Cc1cccc(OCCCc2c(C)n[nH]c2C)c1
InChIKey: GUAIJALFOBXQRX-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 244.34, ALogP 3.35, HBA 2, HBD 1, PSA 37.91, QED 0.82
Compound (SMILES): CCCc1nc(SCC(=O)N2CCC(Cc3ccccc3)CC2)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: AVSSLMKBZWUXBN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 481.62, ALogP 2.55, HBA 8, HBD 0, PSA 90.09, QED 0.38
Compound (SMILES): Cc1nc2cc(NC(=O)N3c4ccccc4CC3C)ccc2o1
InChIKey: CMTQUJXBXDGRRR-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 307.35, ALogP 4.12, HBA 3, HBD 1, PSA 58.37, QED 0.74
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: JULZOFFFIPVAHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 366.46, ALogP 1.9, HBA 5, HBD 0, PSA 66.92, QED 0.83
Compound (SMILES): c1cncc(-c2nccc(-n3ccnc3)n2)c1
InChIKey: PEXBPLITWLOELY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 223.24, ALogP 1.72, HBA 5, HBD 0, PSA 56.49, QED 0.66
Compound (SMILES): COc1ccc2c(C(=O)CN(C)C3CCCCC3)c[nH]c2c1
InChIKey: YDJJOCDUSSPQRQ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 300.4, ALogP 3.62, HBA 3, HBD 1, PSA 45.33, QED 0.86
Compound (SMILES): O=C(CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1)N1CCOCC1
InChIKey: MNOCWGXIMBSSCF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.95, ALogP 3.46, HBA 6, HBD 0, PSA 60.25, QED 0.56
Compound (SMILES): COc1cc(OC)cc(OCC(O)Cn2cnc3cc(C)c(C)cc32)c1
InChIKey: CUUQMCFXSPOCFP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 356.42, ALogP 3.11, HBA 6, HBD 1, PSA 65.74, QED 0.7
Compound (SMILES): O=C(CN1C(=O)/C(=C\c2ccc(F)cc2)Oc2ccccc21)NCc1ccco1
InChIKey: WUSGJLATVVBPNA-UDWIEESQSA-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 392.39, ALogP 3.5, HBA 4, HBD 1, PSA 71.78, QED 0.67
Compound (SMILES): Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)c(C)c1
InChIKey: KSKQHDYNFHWPLT-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 338.32, ALogP 4.41, HBA 6, HBD 1, PSA 111.2, QED 0.56
Compound (SMILES): Cc1nc(SCc2ccc(Cl)c(Cl)c2)ncc1C(=O)O
InChIKey: PIESQQJVJBCHDV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 329.21, ALogP 4.08, HBA 4, HBD 1, PSA 63.08, QED 0.68
Compound (SMILES): CNC(=O)NC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C/c1cccs1)CC2
InChIKey: PVBRULDDFBPVHE-WYMLVPIESA-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 2, PSA 97.39, QED 0.61
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)Nc1ccc(F)cc1F
InChIKey: XXTXXGZRMQMADG-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 474.33, ALogP 2.67, HBA 4, HBD 1, PSA 69.72, QED 0.72
Compound (SMILES): CCC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1ccccn1
InChIKey: BRORYMBJVUOZAW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 66980 nM (pChEMBL 4.170000076293945)
Descriptors: MW 454.53, ALogP 2.86, HBA 6, HBD 2, PSA 109.86, QED 0.57
Compound (SMILES): CCN(CC)C(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2
InChIKey: UQDAGNYDBCICLZ-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 314.39, ALogP 2.71, HBA 3, HBD 2, PSA 69.64, QED 0.84
Compound (SMILES): Cc1cc(Br)ccc1OCc1nc(-c2cccnc2)no1
InChIKey: LEBZTMQTAAZFJU-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 346.18, ALogP 3.78, HBA 5, HBD 0, PSA 61.04, QED 0.72
Compound (SMILES): CC(NC(=O)CSc1ncccn1)c1ccccc1
InChIKey: RAMXOWYQPCDTJW-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.36, ALogP 2.45, HBA 4, HBD 1, PSA 54.88, QED 0.67
Compound (SMILES): Cc1sc2nc(CN3CCCC3)nc(N3CCN(S(=O)(=O)c4cccs4)CC3)c2c1C
InChIKey: DQZIYMDENDQVMZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 477.68, ALogP 3.48, HBA 8, HBD 0, PSA 69.64, QED 0.56
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2nc[nH]n2)c1)c1cccc(Cl)c1
InChIKey: HJHAAJHYCCWUOM-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 341.76, ALogP 2.96, HBA 4, HBD 3, PSA 99.77, QED 0.68
Compound (SMILES): C=CCn1c(-c2cccs2)nc2ccccc21
InChIKey: BOIULSZITPGODO-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 240.33, ALogP 3.95, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)c2ccccc2OC)cc1
InChIKey: CMIKMZXUJWFRJW-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 313.35, ALogP 3.51, HBA 4, HBD 1, PSA 64.63, QED 0.83
Compound (SMILES): CCc1cc(=O)oc2cc(OCC(N)=O)c(Cl)cc12
InChIKey: LSMPBVAOTPDDLQ-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 281.69, ALogP 1.87, HBA 4, HBD 1, PSA 82.53, QED 0.87
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(OC)cc2)[C@H]2c3cc(C(=O)N4CCCC4)n(CCSCCO)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: IUIVVSQUZWZUMA-XRCYRVQWSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 631.8, ALogP 4.02, HBA 8, HBD 1, PSA 101.31, QED 0.25
Compound (SMILES): N#Cc1ncc(C(F)(F)F)cc1Sc1ccccc1N
InChIKey: RIYAVBCWDKJNNO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 295.29, ALogP 3.71, HBA 4, HBD 1, PSA 62.7, QED 0.86
Compound (SMILES): O=C(c1ccco1)N1CCN(c2ncnc3c2oc2ccccc23)CC1
InChIKey: ILEDZYXJXOGIJS-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.36, ALogP 2.93, HBA 6, HBD 0, PSA 75.61, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)no1
InChIKey: NEWJHSZFLJTXCP-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 404.47, ALogP 4.55, HBA 6, HBD 1, PSA 82.06, QED 0.54
Compound (SMILES): N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
InChIKey: UACUPGDFGUTYOY-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.46, ALogP 0.98, HBA 8, HBD 1, PSA 150.9, QED 0.79
Compound (SMILES): Cc1ccccc1-c1nc(-c2cccnc2)no1
InChIKey: CRTXHVXRSFHBOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 237.26, ALogP 3.11, HBA 4, HBD 0, PSA 51.81, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(O)c(Sc3nc[nH]n3)c2)cc1
InChIKey: TZXFZUFEWIBFFR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.44, ALogP 2.47, HBA 7, HBD 3, PSA 117.2, QED 0.56
Compound (SMILES): COc1ccc(C(CCN2CCN(c3ccccc3)CC2)c2c(O)cc(OC)cc2OC)cc1
InChIKey: TWAJBMAJPYTONW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.59, ALogP 4.76, HBA 6, HBD 1, PSA 54.4, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1
InChIKey: KBTXZCMFENOQGT-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 302.36, ALogP 2.56, HBA 4, HBD 1, PSA 79.19, QED 0.92
Compound (SMILES): CC(=O)NC1C(Oc2ccc(C=O)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIKey: FVQYHIYFHAVCLA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 451.43, ALogP 0.53, HBA 10, HBD 1, PSA 143.53, QED 0.34
Compound (SMILES): Cc1cc2ncc(C(=O)Nc3ccsc3C(=O)O)c(C)n2n1
InChIKey: ICBQMUXQZBRNMY-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 316.34, ALogP 2.36, HBA 6, HBD 2, PSA 96.59, QED 0.77
Compound (SMILES): Cc1cc2c(cc1C)N(C(=O)CN1C(=O)c3ccccc3C1=O)C(C)(C)c1ssc(=S)c1-2
InChIKey: HNUVVSFWZWKSPB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 480.64, ALogP 5.7, HBA 6, HBD 0, PSA 57.69, QED 0.27
Compound (SMILES): O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)Nc1cc([N+](=O)[O-])ccc1O
InChIKey: OMSAUNOCRSMHCC-SXGWCWSVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 447.47, ALogP 3.67, HBA 7, HBD 2, PSA 112.78, QED 0.23
Compound (SMILES): COc1ccc(Cn2nnnc2C(c2cc3cc(C)cc(C)c3nc2O)N2CCOCC2)cc1
InChIKey: PLAXJPOQMAQNTO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.54, ALogP 3.02, HBA 9, HBD 1, PSA 98.42, QED 0.47
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)Nc1nsc(-c2ccc(Cl)cc2)n1
InChIKey: XYCPVZWZTAVBMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 429.92, ALogP 3.57, HBA 9, HBD 1, PSA 98.48, QED 0.47
Compound (SMILES): COc1c(F)c(F)c(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c(F)c1F
InChIKey: FLOVYJLTXSWHOB-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 473.47, ALogP 4.83, HBA 4, HBD 1, PSA 44.81, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNc2ccccc2[N+](=O)[O-])cc1
InChIKey: FJDVVSHIVWWOJV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 335.39, ALogP 2.29, HBA 5, HBD 2, PSA 101.34, QED 0.46
Compound (SMILES): COCCCNc1nc2c(-c3cccc(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: AYRFECWQSIULAS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.87, ALogP 4.35, HBA 6, HBD 1, PSA 64.34, QED 0.5
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCc3ccccc3)no2)cc1OC
InChIKey: MRAQXOLTPPTXIF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.39, ALogP 3.33, HBA 5, HBD 1, PSA 73.59, QED 0.71
Compound (SMILES): CCCCn1nc2cc(C(=O)NC3CCc4ccccc43)ccc2c1OCC
InChIKey: ITZISJJTUNFAFL-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 377.49, ALogP 4.65, HBA 4, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): c1ccc2c(c1)nnn2-c1ncnc2sccc12
InChIKey: VCCRRNLDWBANDI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 253.29, ALogP 2.43, HBA 6, HBD 0, PSA 56.49, QED 0.52
Compound (SMILES): NC(=O)Cn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: MLODHRBXILJDLB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.49, ALogP 2.48, HBA 6, HBD 1, PSA 87.09, QED 0.84
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)cc1
InChIKey: NGOSESDQPKFNNV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 81.43, QED 0.43
Compound (SMILES): CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1
InChIKey: FRNHKJCFMZOCFF-CXUHLZMHSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 387.5, ALogP 5.49, HBA 3, HBD 1, PSA 46.17, QED 0.33
Compound (SMILES): CCc1nnc(NC(=O)CSc2nnc(-c3ccoc3C)n2-c2cccc(C)c2)s1
InChIKey: LXHMWYQPFJWMIS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 440.55, ALogP 4.29, HBA 9, HBD 1, PSA 98.73, QED 0.43
Compound (SMILES): COc1ccc(-c2nc(CSCC(=O)NCCc3ccc(OC)c(OC)c3)c(C)o2)cc1
InChIKey: ZHJLHWJWWFOVBV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.56, ALogP 4.27, HBA 7, HBD 1, PSA 82.82, QED 0.46
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N(CC(=O)NC2CCCCC2)Cc2ccccc2)c(O)c1
InChIKey: YYCNMRGMZROVGP-CCEZHUSRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 3.62, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)Nc1nccs1
InChIKey: MNUIXYHEUSMZBB-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 481.42, ALogP 3.83, HBA 8, HBD 1, PSA 76.88, QED 0.44
Compound (SMILES): c1cc2c3c(cccc3c1)C(N1CCCCC1)=N2
InChIKey: INABJDDLWNMADL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 236.32, ALogP 3.72, HBA 2, HBD 0, PSA 15.6, QED 0.68
Compound (SMILES): CCCCN(C(=S)NC(=O)c1ccccc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: ALVDZROPKNUFLY-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 451.55, ALogP 2.49, HBA 6, HBD 3, PSA 113.22, QED 0.48
Compound (SMILES): CC(=O)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIKey: VZRFSOCVTDNWAZ-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 p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 435.43, ALogP 5.08, HBA 6, HBD 1, PSA 85.09, QED 0.32
Compound (SMILES): COC(=O)Cc1cc(O)nc(Nc2nc3ccccc3o2)n1
InChIKey: XEGSTCHAOIVDPY-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.27, ALogP 1.78, HBA 8, HBD 2, PSA 110.37, QED 0.7
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: ZNSBRMJPBHTYBL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 489.92, ALogP 5.27, HBA 7, HBD 1, PSA 102.53, QED 0.29
Compound (SMILES): Cn1ncc2c(N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ncnc21
InChIKey: DARZMOVEAYAQSU-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 363.25, ALogP 3, HBA 6, HBD 0, PSA 50.08, QED 0.7
Compound (SMILES): COc1ccc(C(C#N)(CCC#N)CCC#N)cc1OC
InChIKey: FXXRVYJJWSQYJV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2126]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 283.33, ALogP 3.07, HBA 5, HBD 0, PSA 89.83, QED 0.77
Compound (SMILES): Cc1ccc(CNCC(=O)Nc2ccc(N3CCOCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: WNKHZASARNJSIC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 339.44, ALogP 2.56, HBA 4, HBD 2, PSA 53.6, QED 0.85
Compound (SMILES): Cc1sc(NC(=O)COc2ccccc2)c(C#N)c1C
InChIKey: MRQVSVXUXKJQNF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.36, ALogP 3.25, HBA 4, HBD 1, PSA 62.12, QED 0.94
Compound (SMILES): CC(C)CC(c1nnnn1C(C)(C)C)N1CCN(C2CCCC2)CC1.Cl
InChIKey: HHWBFJAUFFHYSP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 348.54, ALogP 3.08, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Fc1ccc(-c2csc(Nc3ccccn3)n2)cc1
InChIKey: STXSPDSVGOEMPM-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 271.32, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)cc1
InChIKey: LWUMKYYQBJFAJS-GDNBJRDFSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 424.5, ALogP 1.42, HBA 7, HBD 1, PSA 109.85, QED 0.69
Compound (SMILES): CCc1ccc(CNC(=O)c2cc3c(C)nc4ccccc4c3o2)cc1
InChIKey: MGLIKLHKWCWRBW-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 344.41, ALogP 4.78, HBA 3, HBD 1, PSA 55.13, QED 0.58
Compound (SMILES): Cc1ccccc1Oc1ccc(Oc2ccccc2C)nn1
InChIKey: BTJVLJQJIFJTGX-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 292.34, ALogP 4.68, HBA 4, HBD 0, PSA 44.24, QED 0.7
Compound (SMILES): Nn1c(Cc2cccc3ccccc23)nnc1SCn1nnc2ccccc2c1=O
InChIKey: AQUTVKRVPVYJCH-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 415.48, ALogP 2.59, HBA 9, HBD 1, PSA 104.51, QED 0.35
Compound (SMILES): O=C(O)C1C2C=CC(C3CC23)C1C(=O)N1CCc2ccccc21
InChIKey: SAUZXUNTWRNGJU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.36, ALogP 2.34, HBA 2, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): CCOCC(=O)Nc1ccc(Br)c(C)c1
InChIKey: YYPLBXVYNXXHFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 272.14, ALogP 2.73, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CCC(C)NCCOCCOc1ccc(Cl)cc1Br.O=C(O)C(=O)O
InChIKey: HYESBCIXPZTBIH-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.68, ALogP 3.89, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Fc1ccc(CN=C(S)NC2CCCCC2)cc1
InChIKey: PXAFFKGVHUUBFQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.38, ALogP 3.53, HBA 1, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)N(CCCC(=O)NCCC1=CCCCC1)C(=O)CO2
InChIKey: KJVOGDHZMIRDOV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 356.47, ALogP 3.51, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): CCCCCCCCCCCCCCCCCCC#CCCCCCCCCCCC(=O)O
InChIKey: GPWRVGNUNVNJFJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.8, ALogP 10.63, HBA 1, HBD 1, PSA 37.3, QED 0.1
Compound (SMILES): Oc1ccc2ccccc2c1CN1CCOCC1
InChIKey: VNKDDFRRCCZWOU-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.31, ALogP 2.38, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C(CCCCCn1c(=O)[nH]c2ccsc2c1=O)NCc1ccc2c(c1)OCO2
InChIKey: QUUSERLLSNQWDK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 415.47, ALogP 2.36, HBA 7, HBD 2, PSA 102.42, QED 0.55
Compound (SMILES): Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: JVSIPBVRSZVDHF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of human APE1 measured every 5 mins for 60 mins by FAM fluorophore based fluorescence assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.37, ALogP -2.79, HBA 7, HBD 4, PSA 206.5, QED 0.43