lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)/C(C#N)=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)s2)cc1
InChIKey: VOJASFWFKFRZBL-CPNJWEJPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 470.51, ALogP 5.76, HBA 7, HBD 1, PSA 122.06, QED 0.16
Compound (SMILES): Cc1ccc(-c2cc(C(=O)NC3=NCCS3)c3cc(Br)ccc3n2)o1
InChIKey: QCFMZXFBNPNPJD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.3, ALogP 4.4, HBA 5, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): Cc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1
InChIKey: VZMIMONWQGIZIP-XDHOZWIPSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.4, ALogP 3.59, HBA 4, HBD 1, PSA 67.23, QED 0.57
Compound (SMILES): O=C(Nc1nnc(S(=O)(=O)N2CCCCC2)s1)c1ccc(Cl)cc1
InChIKey: LNHHORHITWROTI-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal assay utilizing the direct end-point detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 386.89, ALogP 2.62, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): COC(=O)CCCC1=CC2=C(c3ccccc3)C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C2=CN1Cc1ccc(OC)cc1
InChIKey: VNBVUWVNSHXGIJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 583.68, ALogP 5.72, HBA 8, HBD 0, PSA 99.21, QED 0.26
Compound (SMILES): Cc1ccc(Cl)c(OCCCN(C)Cc2ccccc2)c1.O=C(O)C(=O)O
InChIKey: YFGMNUIOUUTLHZ-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.83, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): COc1cc(SC)ccc1C(=O)Nc1ccon1
InChIKey: QRLQJYYKGIGXHI-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 264.31, ALogP 2.66, HBA 5, HBD 1, PSA 64.36, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccco1)NCc1ccco1
InChIKey: ZTAOSUGWSJDISW-AATRIKPKSA-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 217.22, ALogP 2.2, HBA 3, HBD 1, PSA 55.38, QED 0.8
Compound (SMILES): Cc1[nH]c2ccccc2c1C(C#N)(C#N)C1C(=O)c2ccccc2C1=O
InChIKey: STVUWNZRVYWDSV-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.46, HBA 4, HBD 1, PSA 97.51, QED 0.72
Compound (SMILES): COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CCCC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
InChIKey: URVLSDOYMWBFID-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 558.43, ALogP 4.23, HBA 8, HBD 0, PSA 99.21, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIKey: UQOKZDUUBVGFAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 290.32, ALogP 5.06, HBA 3, HBD 0, PSA 46.38, QED 0.5
Compound (SMILES): COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1
InChIKey: QRUZWBOEIDPJFC-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 451.55, ALogP 4.37, HBA 8, HBD 1, PSA 90.64, QED 0.45
Compound (SMILES): CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1
InChIKey: HLELWOBUKKUKLD-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 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 391.5, ALogP 4.39, HBA 5, HBD 1, PSA 68.02, QED 0.37
Compound (SMILES): C=CC(C1=CC(=O)C=CC1=O)c1ccc(O)cc1
InChIKey: UANJXPQIKSWBEQ-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 240.26, ALogP 2.3, HBA 3, HBD 1, PSA 54.37, QED 0.65
Compound (SMILES): O[C@@H](c1cc(-c2ccc(Cl)cc2)nc2ccccc12)[C@@H]1CCCCN1
InChIKey: VKLJPGAHSLIQKH-FPOVZHCZSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 352.87, ALogP 4.73, HBA 3, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1Cl)c1cnn2cccnc12
InChIKey: PZXPPALXARGMQF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.72, ALogP 2.31, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): Brc1ccc(OCc2nnnn2-c2ccccc2)cc1
InChIKey: KQKNLKAWXPJGFB-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 331.17, ALogP 3, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): CC(C)C(C(=O)Nc1ccc2c(c1)OCO2)N1C(=O)c2ccccc2C1=O
InChIKey: ZWNMXXPGTHQGFN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 366.37, ALogP 2.67, HBA 5, HBD 1, PSA 84.94, QED 0.84
Compound (SMILES): O=C(COC(=O)/C=C/c1ccco1)NCc1ccco1
InChIKey: XBUBVRJVYZXXOV-AATRIKPKSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 275.26, ALogP 1.75, HBA 5, HBD 1, PSA 81.68, QED 0.64
Compound (SMILES): Cc1ccc(-n2c(SCC(N)=O)nc3c(c2=O)C2(CCCC2)Cc2ccccc2-3)cc1
InChIKey: VDQNFNBQMODDJF-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 431.56, ALogP 4.15, HBA 5, HBD 1, PSA 77.98, QED 0.5
Compound (SMILES): O=C1CS/C(=C\S(=O)(=O)c2ccc(Cl)cc2)N1
InChIKey: KXUWWMFEWAJUGE-POHAHGRESA-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 289.77, ALogP 1.78, HBA 4, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): Cc1ccc2cc(CCNS(=O)(=O)c3ccc(F)cc3)c(O)nc2c1
InChIKey: UHOLRGYPNYATFJ-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 360.41, ALogP 2.91, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIKey: SJKNLGFGOFDDJI-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 304.35, ALogP 4.16, HBA 4, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2oc(-c3cccc(O)c3)nc2c1
InChIKey: UCTFKBGKVAFVLT-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 256.22, ALogP 3.11, HBA 5, HBD 1, PSA 89.4, QED 0.56
Compound (SMILES): O=S1(=O)C=C(Sc2nc3ccccc3s2)c2ccccc21
InChIKey: BKZOIKUBPIWBKV-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.44, ALogP 4.17, HBA 5, HBD 0, PSA 47.03, QED 0.71
Compound (SMILES): C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1
InChIKey: UOACKFBJUYNSLK-CKCGOSOXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 396.57, ALogP 6.13, HBA 3, HBD 1, PSA 46.53, QED 0.62
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nnc(-c3ccc4c(c3)OCO4)o2)c1
InChIKey: RCNNPKVZVYQDCH-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 311.25, ALogP 3.04, HBA 7, HBD 0, PSA 100.52, QED 0.54
Compound (SMILES): Cc1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1Cl
InChIKey: HUMJXLGUUGNQCK-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.19, ALogP 2.3, HBA 4, HBD 0, PSA 49.85, QED 0.77
Compound (SMILES): O=C(NCCSC1CCCCC1)c1ccccc1
InChIKey: SFPSILNFENYSSQ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.41, ALogP 3.48, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): O=C(CSc1n[nH]c(-c2ccccc2)n1)c1ccccc1
InChIKey: DLNCASBDPGAELF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 295.37, ALogP 3.45, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1ccco1
InChIKey: JKTNVICARSIWED-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.68, ALogP 3.24, HBA 5, HBD 1, PSA 81.16, QED 0.8
Compound (SMILES): CCOC(=O)c1c(N=C(S)Nc2ccccc2)sc2c1CCN(CC)C2
InChIKey: LVQLOMDPDLGKOX-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 389.55, ALogP 4.33, HBA 5, HBD 2, PSA 53.93, QED 0.35
Compound (SMILES): NC(=O)CSc1oc(-c2ccco2)nc1S(=O)(=O)c1ccc(Cl)cc1
InChIKey: INUIZDIUNODVLY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.85, ALogP 3, HBA 7, HBD 1, PSA 116.4, QED 0.63
Compound (SMILES): COc1cc2c(=O)n(Cc3ccccc3)c(=O)n(CC(=O)NCC3CCCO3)c2cc1OC
InChIKey: FZFIJQFXTLVJCK-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 453.5, ALogP 1.52, HBA 8, HBD 1, PSA 100.79, QED 0.56
Compound (SMILES): Cc1csc(N(C)C(=O)CSc2nnc(COc3cccc4ccccc34)o2)n1
InChIKey: JRFANCPSAMMMLL-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 426.52, ALogP 4.32, HBA 8, HBD 0, PSA 81.35, QED 0.41
Compound (SMILES): Cn1cccc1Cc1nnc(SCC(=O)NCc2ccco2)n1CCc1ccccc1
InChIKey: RXMIKAWXBLXXDA-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 435.55, ALogP 3.45, HBA 7, HBD 1, PSA 77.88, QED 0.39
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1O
InChIKey: FDNAQCWUERCJBK-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 202.21, ALogP 1.15, HBA 3, HBD 3, PSA 75.35, QED 0.37
Compound (SMILES): Oc1c(N=NC(S)=Nc2ccccc2F)c2ccccc2n1Cc1ccccc1Cl
InChIKey: NVQNADPRMOAQOX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 438.92, ALogP 6.89, HBA 4, HBD 2, PSA 62.24, QED 0.15
Compound (SMILES): Brc1ccc(CSc2ccc3nnc(-c4cccnc4)n3n2)cc1
InChIKey: ILQMHDVSDVLRAW-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 398.29, ALogP 4.24, HBA 6, HBD 0, PSA 55.97, QED 0.48
Compound (SMILES): Cc1n[nH]c(O)c1N=Nc1ccccc1C#N
InChIKey: HCBZDKLRXHEABD-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 227.23, ALogP 2.71, HBA 5, HBD 2, PSA 97.42, QED 0.77
Compound (SMILES): CC1CCC2C(=O)OC(COc3ccc(C(C)(C)C)cc3)CN2C1c1ccc(Br)cc1
InChIKey: DLEVNGZCWJKWOR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1 nM (pChEMBL 9)
Descriptors: MW 486.45, ALogP 5.89, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCN(c2ccccc2)CC1
InChIKey: XMBOMYVWTOHSIF-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 425.33, ALogP 3.66, HBA 4, HBD 0, PSA 41.37, QED 0.64
Compound (SMILES): CCC(C)Cn1c(S(=O)(=O)O)nc2ccccc21
InChIKey: XORLGSXZTUDSFL-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 268.34, ALogP 2.33, HBA 4, HBD 1, PSA 72.19, QED 0.86
Compound (SMILES): CCN1C(=O)/C(=C/N(C(C)=O)c2ccccc2)N(c2ccccc2)C1=S
InChIKey: NATNSCSPRLIHAB-JXAWBTAJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 365.46, ALogP 3.53, HBA 3, HBD 0, PSA 43.86, QED 0.61
Compound (SMILES): N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N
InChIKey: IQXWIEVGTRJIMO-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 384.91, ALogP 5.38, HBA 5, HBD 1, PSA 66.88, QED 0.47
Compound (SMILES): CCc1c(C)c2ccc(OCC(=O)OC)cc2oc1=O
InChIKey: PGEDVTVDANJKKT-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 276.29, ALogP 2.22, HBA 5, HBD 0, PSA 65.74, QED 0.63
Compound (SMILES): CCC(C)n1c(-c2ccco2)nc2nc3ccccc3nc21
InChIKey: TWYREVSRZOUUPF-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 292.34, ALogP 4.21, HBA 5, HBD 0, PSA 56.74, QED 0.57
Compound (SMILES): O=C(OCc1cc(=O)n2c(n1)sc1ccccc12)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: RKEOUOWGUIBWRF-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 444.47, ALogP 2.92, HBA 9, HBD 0, PSA 95.56, QED 0.4
Compound (SMILES): Cc1cc(N2CCN(C)CC2)ccc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIKey: FJZHGDHTWMAUJR-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  12330 nM (pChEMBL 4.908999919891357)
Descriptors: MW 505.67, ALogP 5.11, HBA 5, HBD 1, PSA 51.71, QED 0.41
Compound (SMILES): CCC1(c2ccc(Cl)cc2)N=C(S)N(c2ccc(C)cc2)N1
InChIKey: FXSVNCBUPHSAAE-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.87, ALogP 4.52, HBA 3, HBD 2, PSA 27.63, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)c2ccccc2N(C(=O)OC)C1(C)C(=O)OCC
InChIKey: RQSALVQSWLKZPN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 361.39, ALogP 2.93, HBA 6, HBD 0, PSA 82.14, QED 0.61
Compound (SMILES): Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIKey: IPGGCLIQQLHICC-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 33200 nM (pChEMBL 4.480000019073486)
Descriptors: MW 457.49, ALogP 4.63, HBA 5, HBD 0, PSA 100.83, QED 0.21
Compound (SMILES): O=C(CCNc1ccc(Cl)cc1)c1cccs1
InChIKey: ZZZFOCAZUGVOPL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 265.76, ALogP 4.09, HBA 3, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): O=C(COC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)Nc1ncc(C(F)(F)F)cc1Cl
InChIKey: JWRZUIOPOLDRQB-UHFFFAOYSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 38978 nM (pChEMBL 4.409999847412109)
Descriptors: MW 520.29, ALogP 6.42, HBA 5, HBD 1, PSA 81.18, QED 0.31
Compound (SMILES): N#Cc1c(NC(=O)CSc2nc[nH]n2)sc2c1CCCCC2
InChIKey: XGHUJWTXGMRXEL-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.44, ALogP 2.74, HBA 6, HBD 2, PSA 94.46, QED 0.66
Compound (SMILES): O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1
InChIKey: LHWVSPUTILVEAX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.44, ALogP 3.63, HBA 5, HBD 3, PSA 74.5, QED 0.62
Compound (SMILES): O=C(O)CSc1nc(-c2ccc(Cl)cc2)nc2c1oc1ccccc12
InChIKey: HFVNNRWQEUJIFN-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 370.82, ALogP 4.87, HBA 5, HBD 1, PSA 76.22, QED 0.41
Compound (SMILES): O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)s1
InChIKey: DHJVUYGFVUBFEN-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 322.23, ALogP 4.25, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)c(=O)n(C)c1=O
InChIKey: BVIMTGMHUGKZIB-VMPITWQZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.35, ALogP 0.71, HBA 9, HBD 1, PSA 122.62, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(N)n(-c3ccc(C)cc3)n2)cc1
InChIKey: RSDMLVLCJKCMTK-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.34, ALogP 3.74, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1/C=C/C(=O)Nc1c(C)cccc1C
InChIKey: XZZAXRGBINJVIG-JXMROGBWSA-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 360.25, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): Nc1ccccc1Sc1cc(Cl)nnc1Cl
InChIKey: MHBYRKMAOVBKEN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.16, ALogP 3.52, HBA 4, HBD 1, PSA 51.8, QED 0.85
Compound (SMILES): N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1
InChIKey: VWGWEZVXDNFTGB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.34, ALogP 3.75, HBA 4, HBD 1, PSA 61.85, QED 0.78
Compound (SMILES): CCCCN1C(=O)/C(=C/C=C/C=C/Nc2ccccc2)SC1=S
InChIKey: SCCZIMZZRQKUKC-BHMUNWMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.5, ALogP 4.71, HBA 4, HBD 1, PSA 32.34, QED 0.44
Compound (SMILES): CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4ccccc4[N+](=O)[O-])ccc3n2C(C)C)CC1
InChIKey: XHHHZDZCGVLQTD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 494.55, ALogP 4.05, HBA 8, HBD 1, PSA 122.84, QED 0.39
Compound (SMILES): C/C(NCc1ccco1)=C1\C(=O)NC(=O)N(c2ccccc2)C1=O
InChIKey: SHVAODZHNWYFND-KAMYIIQDSA-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 325.32, ALogP 1.93, HBA 5, HBD 2, PSA 91.65, QED 0.66
Compound (SMILES): O=C(CSc1nnc2ccc3ccccc3n12)N1CCOCC1
InChIKey: YSIWTAPSDPWDBZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 328.4, ALogP 1.83, HBA 6, HBD 0, PSA 59.73, QED 0.69
Compound (SMILES): CCn1c(S)nnc1-c1ccc(Cl)cc1
InChIKey: CPAZNRFBIAFEIA-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 6503 nM (pChEMBL 5.190000057220459)
Descriptors: MW 239.73, ALogP 2.91, HBA 4, HBD 1, PSA 30.71, QED 0.82
Compound (SMILES): CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O
InChIKey: XZUSGTNPSHIMTK-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 368.48, ALogP 2.34, HBA 5, HBD 1, PSA 79.62, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1
InChIKey: XXLKVGMFWLLNDZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 391.46, ALogP 3.53, HBA 7, HBD 1, PSA 104.7, QED 0.66
Compound (SMILES): CCn1c(Cn2nnc(-c3ccccc3)n2)nnc1SCC(=O)Nc1cccc(C)c1C
InChIKey: OEWMLSXMFBYVSZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 448.56, ALogP 3.35, HBA 9, HBD 1, PSA 103.41, QED 0.41
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)o2)CC1
InChIKey: CVBNMIDSDMQHMS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.61, ALogP 4.21, HBA 6, HBD 1, PSA 61.61, QED 0.58
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: CVDYFIAXWFUOFN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.48, ALogP 3.79, HBA 6, HBD 2, PSA 85.25, QED 0.63
Compound (SMILES): COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1
InChIKey: MFQHVSDQUZGZCG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 521.04, ALogP 6.45, HBA 7, HBD 0, PSA 70.42, QED 0.3
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccccc3s2)n1
InChIKey: BOEIAUSQVSTKFK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.43, ALogP 4.62, HBA 6, HBD 1, PSA 78.67, QED 0.64
Compound (SMILES): NC(=O)c1c(NC(=O)c2ccco2)sc2c1CCC2
InChIKey: DWJNWVICUPNAFY-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 = 100 nM (pChEMBL 7)
Descriptors: MW 276.32, ALogP 2.18, HBA 4, HBD 2, PSA 85.33, QED 0.9
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccco2)cc1)c1cnccn1
InChIKey: KRGJYPPTBCQPGE-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 308.3, ALogP 2.57, HBA 5, HBD 2, PSA 97.12, QED 0.77
Compound (SMILES): NC(Cc1ccc([N+](=O)[O-])cc1)=NOC(=O)C(c1ccccc1)c1ccccc1
InChIKey: VOHLOXVZTUDANM-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 389.41, ALogP 3.78, HBA 5, HBD 1, PSA 107.82, QED 0.22
Compound (SMILES): c1ccc(CC2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: CANICAMFUCVJTG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 343.43, ALogP 3.74, HBA 5, HBD 0, PSA 46.32, QED 0.57
Compound (SMILES): Cc1nc2sc(-c3ccccc3)nn2c(=O)c1Br
InChIKey: GUGVCERVYNWYFX-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 322.19, ALogP 2.89, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): Cn1cc(CN(CCCN2CCOCC2)C(S)=Nc2cccc(Cl)c2)c2ccccc21
InChIKey: JZWQVKCQOJKTEF-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.04, ALogP 4.97, HBA 4, HBD 1, PSA 33, QED 0.31
Compound (SMILES): Fc1ccc(N2CCN(c3nc(CN4CCOCC4)nc4scc(-c5ccccc5)c34)CC2)cc1
InChIKey: GMIMVSZEPYEDIB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 489.62, ALogP 4.66, HBA 7, HBD 0, PSA 44.73, QED 0.41
Compound (SMILES): CCn1c(SCc2ccccc2Cl)nc2ccccc21
InChIKey: AJGFJKPEPAPHEW-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 = 24256 nM (pChEMBL 4.619999885559082)
Descriptors: MW 302.83, ALogP 5, HBA 3, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc3cccnc3n2C)cc1
InChIKey: NRAWNQIHDVDWOI-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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.88, HBA 7, HBD 1, PSA 86.11, QED 0.53
Compound (SMILES): c1ccc2c(c1)c1cccc3ccc4cccc2c4c31
InChIKey: TXVHTIQJNYSSKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 252.32, ALogP 5.74, HBA 0, HBD 0, PSA 0, QED 0.24
Compound (SMILES): N[C@H](Cc1onc(O)c1Cl)C(=O)O
InChIKey: FDSXCQTXUSQQFH-UWTATZPHSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 206.58, ALogP -0.01, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): CC(C)C(=O)N1CCN(c2ccccc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1
InChIKey: ZKFSOTRFUFUSTP-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 386.41, ALogP 2.74, HBA 6, HBD 1, PSA 108.93, QED 0.63
Compound (SMILES): N#Cc1cccc(-c2ccc3ncnc(NCCN4CCOCC4)c3c2)c1
InChIKey: YCTQZDXUZREAOM-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 2.91, HBA 6, HBD 1, PSA 74.07, QED 0.75
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2)N1Cc1ccco1
InChIKey: YPIADJABWAASFX-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 304.35, ALogP 4.05, HBA 3, HBD 1, PSA 45.48, QED 0.79