lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1-n1nnnc1SCc1cc2c(cc1Br)OCO2
InChIKey: TWXLIYYAFZPYAA-UHFFFAOYSA-N
Target: 14-3-3 protein gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P61981
Assay: PUBCHEM_BIOASSAY: 14-3-3 protein interaction modulators Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 422 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 421.28, ALogP 3.45, HBA 8, HBD 0, PSA 71.29, QED 0.58
Compound (SMILES): CCN(CC)S(=O)(=O)c1cc(C(=O)NC2CCCCC2)ccc1C
InChIKey: JUDUWSWWLDBLKQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.5, ALogP 3.09, HBA 3, HBD 1, PSA 66.48, QED 0.86
Compound (SMILES): c1ccc(NN(Cc2cnccn2)c2ccccc2)cc1
InChIKey: VBXKYNWQDHSKJK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.34, ALogP 3.51, HBA 4, HBD 1, PSA 41.05, QED 0.72
Compound (SMILES): CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl
InChIKey: RKSHHRQYBVRBSC-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 369.9, ALogP 3.24, HBA 4, HBD 3, PSA 70.23, QED 0.53
Compound (SMILES): Cc1ccc(-n2ccnc2S)c(C)c1
InChIKey: NRDBUFOGZXXCRC-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 204.3, ALogP 2.78, HBA 3, HBD 1, PSA 17.82, QED 0.71
Compound (SMILES): CN(Cc1ccccc1)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1
InChIKey: SAQOFTOXVCGQPA-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 403.49, ALogP 2.69, HBA 6, HBD 1, PSA 75.92, QED 0.51
Compound (SMILES): Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1
InChIKey: QQBPIHBUCMDKFG-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 213.24, ALogP 2.66, HBA 5, HBD 2, PSA 89.65, QED 0.75
Compound (SMILES): CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(c3ccccc3)C=C2C1=O
InChIKey: YMILPADLSOUQMN-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 445.54, ALogP 5.06, HBA 6, HBD 0, PSA 63.68, QED 0.49
Compound (SMILES): CC1(C)OC(=O)C(N=Nc2ccc(Br)cc2)=C(O)O1
InChIKey: ACIDLJYMHHRICV-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 327.13, ALogP 3.57, HBA 6, HBD 1, PSA 80.48, QED 0.67
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)C(C)(C)C
InChIKey: FVUPQJWXWDAYEV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.47, ALogP 4.64, HBA 5, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCCCCSC1=C(C#N)C(c2ccc(O)cc2)CC(=O)N1
InChIKey: HYBLKCYMQMUZPK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.45, ALogP 4.04, HBA 4, HBD 2, PSA 73.12, QED 0.74
Compound (SMILES): c1ccc2[nH]c(CSc3nc4ccccc4o3)nc2c1
InChIKey: XWYBMWPWWXTZHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 281.34, ALogP 4, HBA 4, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)c3ccccc3n2)cc1
InChIKey: CMMTZVMUXCFFDL-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.39, ALogP 5.04, HBA 6, HBD 0, PSA 91.56, QED 0.2
Compound (SMILES): CCNc1ccc2noc3c2c1C(=O)c1ccccc1-3
InChIKey: HUALQAGSQPUHSR-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 264.28, ALogP 3.47, HBA 4, HBD 1, PSA 55.13, QED 0.6
Compound (SMILES): S=C(NC1CCCCC1)NC1CCCCC1
InChIKey: KAJICSGLHKRDLN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 240.42, ALogP 3.12, HBA 1, HBD 2, PSA 24.06, QED 0.73
Compound (SMILES): O=C(CSc1nccn1-c1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2
InChIKey: RWMYHFYWGBFXRX-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 387.85, ALogP 3.99, HBA 6, HBD 1, PSA 65.38, QED 0.67
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCc3ccco3)nc3nc4c(cc3c2=O)COC(C)(C)C4)cc1
InChIKey: AWFIBRMBMOMBSJ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 490.59, ALogP 3.94, HBA 8, HBD 1, PSA 99.25, QED 0.32
Compound (SMILES): CC(C)CC(=O)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: RMFZNUNUZSQWRX-UHFFFAOYSA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 278.37, ALogP 2.52, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): O=C(c1cccs1)N1CCC(c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1
InChIKey: FELPUFXZXLPSNJ-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 488.59, ALogP 2.84, HBA 8, HBD 0, PSA 105.84, QED 0.54
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1cccnc1
InChIKey: YBLIKUWKSZYUCZ-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 420.9, ALogP 3.95, HBA 4, HBD 1, PSA 65.54, QED 0.69
Compound (SMILES): Clc1ccccc1Cn1nnc2c(NCC3CC3)ncnc21
InChIKey: MBSKVMYFTREGRV-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.78, ALogP 2.74, HBA 6, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): CC(Oc1ccc2ccc(=O)oc2c1)C(=O)c1ccccc1
InChIKey: FLSFDROUSQSHAS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 294.31, ALogP 3.44, HBA 4, HBD 0, PSA 56.51, QED 0.55
Compound (SMILES): CCSC1=C(C#N)C(c2ccccc2Cl)CC(=O)N1
InChIKey: ZBTDNTUFQIVMTO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.79, ALogP 3.43, HBA 3, HBD 1, PSA 52.89, QED 0.93
Compound (SMILES): Cc1nc2sc3c(=O)n(-c4cccc(Cl)c4)c(NCCN(C)C)nc3c2c2c1COC(C)(C)C2
InChIKey: ADXARCXDEYSJEG-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.05, ALogP 4.78, HBA 8, HBD 1, PSA 72.28, QED 0.43
Compound (SMILES): CC(=O)NCCn1c(SCC(=O)c2ccccc2)nc2ccccc2c1=O
InChIKey: SKDDWIFTYCOJLZ-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 381.46, ALogP 2.51, HBA 6, HBD 1, PSA 81.06, QED 0.39
Compound (SMILES): CC1=Nn2c(nc3sc4c(c3c2=O)CCCC4)SC1
InChIKey: RFTLVGJWPYRLLQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.4, ALogP 2.67, HBA 6, HBD 0, PSA 47.25, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCc4ccco4)c3n2)cc1
InChIKey: LCRWBOLFOWLKSY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 416.36, ALogP 3.95, HBA 6, HBD 1, PSA 81.66, QED 0.53
Compound (SMILES): CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N/CCc3c[nH]c4ccccc34)[C@]2(Cc2ccccc2)[C@H]2C1=CC[C@H]1C(=O)N(CC)C(=O)[C@H]12
InChIKey: PZGFRTMUKSIBPL-WBFSZBBBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 677.8, ALogP 6.22, HBA 7, HBD 1, PSA 124.61, QED 0.25
Compound (SMILES): COc1ccc(CN2CCN(C(=O)c3cccc4ccccc34)CC2)cc1Br
InChIKey: WGYHAKIXWYPBTA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 439.35, ALogP 4.57, HBA 3, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): Cc1ccsc1C1Nc2ccccc2C(=O)N1O
InChIKey: VMHVKYKHUFJZBI-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 260.32, ALogP 3.01, HBA 4, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): NC(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)=NO
InChIKey: INGGESJYYPDNKI-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 325.39, ALogP 3.85, HBA 5, HBD 2, PSA 84.64, QED 0.24
Compound (SMILES): O=c1c2ccccc2c2ccccc2c(=O)n1Cc1ccco1
InChIKey: DJAUONLYBMQNIQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 303.32, ALogP 3.16, HBA 4, HBD 0, PSA 52.21, QED 0.57
Compound (SMILES): Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: NJYHPKPEOLTPBL-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 298.17, ALogP 3.65, HBA 2, HBD 2, PSA 46.06, QED 0.89
Compound (SMILES): CN(C)c1ccc(-c2cncnc2-n2ccnc2)cc1
InChIKey: CYNNHSXTBGIGKA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 2.4, HBA 5, HBD 0, PSA 46.84, QED 0.73
Compound (SMILES): CC1(C)CC(=O)c2cnn(-c3nc4ccccc4[nH]3)c2C1
InChIKey: SAJOAGWJRBYQHA-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 = 14766 nM (pChEMBL 4.829999923706055)
Descriptors: MW 280.33, ALogP 2.9, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): COc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccc(F)cc1
InChIKey: FZEQLMKKXWKRGA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.86, ALogP 3.69, HBA 7, HBD 2, PSA 61.2, QED 0.6
Compound (SMILES): CN(C)CCCn1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIKey: SHXWJBXOVNUXBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 323.49, ALogP 2.95, HBA 5, HBD 1, PSA 41.03, QED 0.88
Compound (SMILES): Cc1cc(C)c(NC(=O)CS)c(Cl)c1
InChIKey: RRHNHELVBGESAJ-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 229.73, ALogP 2.83, HBA 2, HBD 2, PSA 29.1, QED 0.75
Compound (SMILES): CCOc1cc(S(=O)(=O)N2CCC(Cc3ccccc3)CC2)c(OCC)cc1-n1cnnn1
InChIKey: GSCGUSAKQAFFDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 471.58, ALogP 3.1, HBA 8, HBD 0, PSA 99.44, QED 0.47
Compound (SMILES): Oc1nc2ccccc2c2nc3ccccn3c12
InChIKey: HTLQIPSFRWPCRL-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 235.25, ALogP 2.74, HBA 4, HBD 1, PSA 50.42, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCC1=C2N=C(S)NC1c1ccc(N(C)C)cc1
InChIKey: NOYBEYGHQKYHRT-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.5, ALogP 4.05, HBA 4, HBD 2, PSA 36.86, QED 0.81
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)n1
InChIKey: WNNNZLKINQQDHL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.54, ALogP 1.39, HBA 8, HBD 2, PSA 134.77, QED 0.56
Compound (SMILES): O=C(COc1ccc(Br)cc1Cl)Nc1nnc[nH]1
InChIKey: LZGQRXVZWADXJB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 331.56, ALogP 2.24, HBA 4, HBD 2, PSA 79.9, QED 0.9
Compound (SMILES): Cc1[nH]c2c(ccc3ccccc32)c1C1C(CCN)C1(C)C
InChIKey: RVAAARCEFQOBAS-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 292.43, ALogP 4.72, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): Cc1nnc(SCc2nnc(-c3ccccc3Br)o2)n1-c1ccccc1
InChIKey: NENOFSNVBNTHLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.32, ALogP 4.68, HBA 7, HBD 0, PSA 69.63, QED 0.43
Compound (SMILES): O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: AFXJJMROLLYXOL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.85, ALogP 5.59, HBA 5, HBD 1, PSA 72.95, QED 0.42
Compound (SMILES): COc1cc(C(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(OC)c1OC
InChIKey: AOUKUETUWNLKKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.48, ALogP 5.76, HBA 6, HBD 1, PSA 93.72, QED 0.38
Compound (SMILES): CCC(C)c1ccc(NC(S)=Nc2ccc(OC)c(OC)c2)cc1
InChIKey: OCGRAYOBSHCJQP-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 344.48, ALogP 5.25, HBA 3, HBD 2, PSA 42.85, QED 0.43
Compound (SMILES): COc1cccc(OCCCOc2ccccc2C(C)C)c1
InChIKey: XYTJQKLUZCHNST-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 300.4, ALogP 4.67, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(NC(=O)C(C)C)c3)cc2)cc1
InChIKey: RIOFJBPYXIUXDQ-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 451.55, ALogP 4.64, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): COc1cc2c(cc1NC(=O)c1cncc(Br)c1)oc1ccccc12
InChIKey: ZFNBHNBOSNZGGD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 397.23, ALogP 5, HBA 4, HBD 1, PSA 64.36, QED 0.53
Compound (SMILES): N#CC1=C(N)N(c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N
InChIKey: RSKVNGROIVCQOQ-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 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 356.35, ALogP 2.88, HBA 7, HBD 1, PSA 143.77, QED 0.66
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: QPYUXPFHBOENOJ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 368.46, ALogP 2.14, HBA 5, HBD 1, PSA 92.78, QED 0.78
Compound (SMILES): N#Cc1c(N)n(CCNC(=O)c2ccccc2)c2nc3ccccc3nc12
InChIKey: MLORBBNJIGWMME-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 356.39, ALogP 2.47, HBA 6, HBD 2, PSA 109.62, QED 0.58
Compound (SMILES): O=C(Oc1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1)c1ccco1
InChIKey: GIDBELGXGGFGOY-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 461.47, ALogP 4.9, HBA 5, HBD 0, PSA 76.82, QED 0.25
Compound (SMILES): COc1ccc(C(NC(C)=O)c2ccc3cccnc3c2O)c(OC)c1
InChIKey: NSAPFXNJGCEDMF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 352.39, ALogP 3.18, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COC(=O)[C@@]1(Cc2ccc(F)cc2)[C@H]2c3cc(C(=O)N(C)C)n(Cc4ccsc4Br)c3C[C@H]2CN1C(=O)c1ccccc1
InChIKey: DBKJYJADOGQARZ-DROLXJSCSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 664.6, ALogP 5.77, HBA 6, HBD 0, PSA 71.85, QED 0.24
Compound (SMILES): NC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCc2ccc(CO)cc2)O1
InChIKey: IZADCBDSQZESHE-OXJNMPFZSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.4, ALogP 2.32, HBA 6, HBD 2, PSA 100.24, QED 0.79
Compound (SMILES): CC(=O)c1ccc(NC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: MGWAYQGFHZALKW-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 332.2, ALogP 4.21, HBA 2, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)c2ccccn2)c(Br)c1
InChIKey: MOQSQIIRERDFDG-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 291.15, ALogP 3.4, HBA 2, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: ZPQYLKRCHOLHEI-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 421.52, ALogP 3.71, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): O=C(CSc1ncnc2c1oc1ccccc12)Nc1cccc(C(F)(F)F)c1
InChIKey: YCGQCYIOIJIETG-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 403.39, ALogP 5.13, HBA 5, HBD 1, PSA 68.02, QED 0.38
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: WASHACZNXHHJOK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 301.8, ALogP 5.12, HBA 2, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): Cn1c(N)c(C(=O)COC(=O)C2(c3ccccc3F)CCCC2)c(=O)n(C)c1=O
InChIKey: UPZXSQQMFCBUHD-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 403.41, ALogP 1.04, HBA 8, HBD 1, PSA 113.39, QED 0.59
Compound (SMILES): CCCn1cc(SCC(=O)Nc2nnc(C)s2)c2ccccc21
InChIKey: RGGHYKXSWCTKKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.48, ALogP 3.94, HBA 6, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): CCCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1
InChIKey: AKJGASBGHDUTCR-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 378.45, ALogP 2.64, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): O=C(NCc1ccccc1)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1
InChIKey: VTBDOHYDJABJRC-YADARESESA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 437.56, ALogP 4.72, HBA 5, HBD 2, PSA 67.79, QED 0.48
Compound (SMILES): Cc1cc(C(F)F)n2nc(C(=O)Nc3sc4c(c3C(N)=O)CCC4)nc2n1
InChIKey: CZYWYIWAINIHTR-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.39, ALogP 2.27, HBA 7, HBD 2, PSA 115.27, QED 0.71
Compound (SMILES): N#C/C(=C/c1ccc(N2CCCCCC2)o1)c1ccc(F)cc1
InChIKey: WHLNMNIEBYREDM-SSZFMOIBSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.37, ALogP 4.86, HBA 3, HBD 0, PSA 40.17, QED 0.76
Compound (SMILES): Cc1nc(N)nc(S)c1CCCNc1ccccc1
InChIKey: OSFBHNAFTQFYPO-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 274.39, ALogP 2.7, HBA 5, HBD 3, PSA 63.83, QED 0.45
Compound (SMILES): Cc1cc2ccccc2n1CCNC(=O)C(C)Oc1ccccc1
InChIKey: CRHFPPSUQGVFCL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 322.41, ALogP 3.53, HBA 3, HBD 1, PSA 43.26, QED 0.75
Compound (SMILES): O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIKey: RHCWLYDYCDESNI-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 337.45, ALogP 4.12, HBA 4, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): COC(=O)c1cccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1
InChIKey: OYJYVCBAXAEMCJ-CMDGGOBGSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 326.31, ALogP 3.03, HBA 5, HBD 1, PSA 98.54, QED 0.39
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccc(C)cc3)ccc1O2
InChIKey: LTDIMIUZRAXQDV-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 436.51, ALogP 3.04, HBA 5, HBD 1, PSA 84.94, QED 0.78
Compound (SMILES): O=C(CCCc1ccccc1)Nc1cccc(C(=O)O)c1
InChIKey: JPSTYZNTDOOHJT-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 283.33, ALogP 3.35, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): O=C(Nc1ccc2oc(=O)ccc2c1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: JUUIJZAHMCXCHQ-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  10200 nM (pChEMBL 4.991000175476074)
Descriptors: MW 376.32, ALogP 4.21, HBA 6, HBD 1, PSA 115.59, QED 0.32
Compound (SMILES): Cc1ccc(Cc2cnc(NC(=O)c3ccco3)s2)cc1
InChIKey: JWUSODRJBIHNGF-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 298.37, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1F
InChIKey: FDPMJYWRCOLAOT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK tsA201 cells assessed as inhibition of epibatidine-induced intracellular calcium accumulation after 1 hr by fluorescence assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 395.43, ALogP 1.91, HBA 4, HBD 1, PSA 69.72, QED 0.84
Compound (SMILES): O=C(COc1cccc(Cl)c1)NNC(=S)Nc1ccccc1
InChIKey: DEXMJDFRHYJXCM-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 335.82, ALogP 2.74, HBA 3, HBD 3, PSA 62.39, QED 0.59
Compound (SMILES): O=c1c(-c2cccs2)nc2cnc(N3CCOCC3)nc2n1Cc1cccs1
InChIKey: VKPNNGXIHYVTJH-UHFFFAOYSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.51, ALogP 2.86, HBA 9, HBD 0, PSA 73.14, QED 0.51
Compound (SMILES): COc1cc(S(=O)(=O)N(Cc2ccc(C)cc2)C2CCCCC2)ccc1-n1cnnn1
InChIKey: GUNXZYLJXVABBR-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 441.56, ALogP 3.5, HBA 7, HBD 0, PSA 90.21, QED 0.56
Compound (SMILES): CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O
InChIKey: PXQIPEAKCPMBEM-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 295.77, ALogP 3.08, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1ccc(-c2nnc(Sc3nc4ccccc4o3)c3ccccc23)cc1
InChIKey: UOHDYSKYSBDIRN-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 385.45, ALogP 5.6, HBA 6, HBD 0, PSA 61.04, QED 0.4
Compound (SMILES): Cc1cc(C)cc(C(=O)Nc2ccc(N3CCCC3)cc2)c1
InChIKey: KGGUAHIBXZMPLA-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 294.4, ALogP 4.16, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(c3nc4ccccc4n4cnnc34)CC2)cc1
InChIKey: MBZRJXDWSXXRPA-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 420.52, ALogP 4.19, HBA 6, HBD 0, PSA 49.56, QED 0.44
Compound (SMILES): COc1ccc(CN2CCN(c3ccccc3F)CC2)c(OC)c1
InChIKey: FTXHIWXQEQZCKC-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 330.4, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=c1c2ccccc2nc(-c2ccco2)n1-c1ccncc1
InChIKey: DNTSJCHDVKIHRK-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 289.29, ALogP 3.04, HBA 5, HBD 0, PSA 60.92, QED 0.57
Compound (SMILES): COc1cc(OC)cc(-c2nc3ccccc3c(=O)o2)c1
InChIKey: WXUJKDMZSFBKCN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 283.28, ALogP 2.87, HBA 5, HBD 0, PSA 61.56, QED 0.74
Compound (SMILES): C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NC(=O)C(C#N)=C3C)o2)ccc1Cl
InChIKey: IHNUNBMIRZNLFC-GDNBJRDFSA-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 422.82, ALogP 3.82, HBA 6, HBD 1, PSA 109.4, QED 0.34
Compound (SMILES): CNc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F
InChIKey: KISCZFGJYHNLDU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 439.2, ALogP 4.35, HBA 3, HBD 3, PSA 52.49, QED 0.61