lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C2CSC3(C)CCC(=O)N23)c1
InChIKey: FODRFYIRRSXOFL-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 496.66, ALogP 1.95, HBA 7, HBD 1, PSA 99.26, QED 0.62
Compound (SMILES): Cn1ncc(Br)c1C(=O)Nc1ccc(Br)cn1
InChIKey: PJUMNUDFSPJIPK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 360.01, ALogP 2.59, HBA 4, HBD 1, PSA 59.81, QED 0.9
Compound (SMILES): CCCOc1ccc(N2C(=O)CC(N3CCN(S(=O)(=O)c4ccccc4)CC3)C2=O)cc1
InChIKey: XQPHTJWEJHIQRR-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 457.55, ALogP 2.11, HBA 6, HBD 0, PSA 87.23, QED 0.59
Compound (SMILES): NNC(=O)c1sccc1OCc1ccc(Cl)cc1
InChIKey: YXTTYRUXJLIJKD-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 282.75, ALogP 2.58, HBA 4, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): O=C(CSc1nc2cc([N+](=O)[O-])ccc2[nH]1)NCCc1ccccc1
InChIKey: QPMOIIUXQNCCII-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 356.41, ALogP 2.92, HBA 5, HBD 2, PSA 100.92, QED 0.38
Compound (SMILES): Cn1nnnc1SCC(=O)NCc1cccs1
InChIKey: CSBOHJDLSLTANF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.36, ALogP 0.68, HBA 7, HBD 1, PSA 72.7, QED 0.81
Compound (SMILES): Cn1ncc2c1ncn1nc(COc3ccc4ccccc4c3)nc21
InChIKey: QNYFXKQKBFVFNC-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 330.35, ALogP 2.74, HBA 7, HBD 0, PSA 70.13, QED 0.51
Compound (SMILES): O=C(c1ccc(Br)cc1)N(C1=NCCCCS1)c1ccccc1
InChIKey: VGNIVPHTJXGSNY-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 389.32, ALogP 4.98, HBA 3, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3ccc(Cl)c(S(=O)(=O)N(C)C)c3)cc2)n1
InChIKey: JWDMCIVENRVLOV-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 490.97, ALogP 3.19, HBA 7, HBD 1, PSA 110.6, QED 0.51
Compound (SMILES): Cc1ccc(O)c(N=Cc2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)C12OC2c1ccc(Cl)cc1
InChIKey: TXOAAFVHJAZXAJ-UHFFFAOYSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBT2
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 21250 nM (pChEMBL 4.670000076293945)
Descriptors: MW 284.7, ALogP 3.23, HBA 3, HBD 0, PSA 46.67, QED 0.6
Compound (SMILES): Cc1ccc(O)c(N=Cc2ccc(C)s2)c1
InChIKey: WQCATVVBVTULPD-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.32, ALogP 3.82, HBA 3, HBD 1, PSA 32.59, QED 0.78
Compound (SMILES): CC(=O)NCCNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIKey: OLYXDHAIZGVERN-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 350.38, ALogP 2.57, HBA 6, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)CCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CLTWZERGIYDXHV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 352.48, ALogP 2.94, HBA 4, HBD 0, PSA 68.28, QED 0.8
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])s1
InChIKey: HSTJAKXFVVTXSZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 298.32, ALogP 4.06, HBA 4, HBD 1, PSA 72.24, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)o1
InChIKey: JBHGMEXQQLQBSO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 285.33, ALogP 3.36, HBA 5, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): CCN1CCN(C(=O)CSCc2nc(-c3ccc(OC)c(OC)c3)oc2C)CC1
InChIKey: HUNNUZABMQGNGT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 419.55, ALogP 3.06, HBA 7, HBD 0, PSA 68.04, QED 0.65
Compound (SMILES): COc1ccc(CNc2ncnc3ccc(-c4c(C)noc4C)cc23)c(OC)c1
InChIKey: RAWGGWCJCVUCCV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of CDC-like Kinase 4 (Kinase-Glo Assay). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.53, HBA 7, HBD 1, PSA 82.3, QED 0.52
Compound (SMILES): O=c1n(Cc2cc3c(cc2Cl)OCO3)c(=O)n2n1CC[C@H]1/C(=N\OC[C@@H](O)COCc3ccco3)[C@H]3O[C@@H]3[C@@H](O)[C@@H]12
InChIKey: DFKPBUZAUWTLJY-KVRHHBQGSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 590.97, ALogP 0.49, HBA 14, HBD 2, PSA 164.34, QED 0.26
Compound (SMILES): COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1
InChIKey: KHUILZNAQAMDOM-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 369.43, ALogP 4.16, HBA 5, HBD 2, PSA 86.62, QED 0.53
Compound (SMILES): Cc1ncoc1C(=O)Nc1ccccc1-c1ccccc1
InChIKey: OEYWXWHMJAUVCX-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 278.31, ALogP 3.9, HBA 3, HBD 1, PSA 55.13, QED 0.79
Compound (SMILES): COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1
InChIKey: FKOVKNYJFSJAIV-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 301.34, ALogP 3.32, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): COCCNC(=O)/C(C#N)=C/c1cc(C(C)C)c(OC)cc1C
InChIKey: DHHUTTLUJRLRST-OQLLNIDSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.4, ALogP 2.8, HBA 4, HBD 1, PSA 71.35, QED 0.48
Compound (SMILES): O=C(NC1CC1)c1cccc(Oc2ccccc2)c1
InChIKey: LSQGCHAXWDMUKT-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 253.3, ALogP 3.37, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): O=C(NC(=S)Nc1cccc2cc(O)ccc12)c1ccccc1Br
InChIKey: RNOBFFNSEUHUKV-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 401.29, ALogP 4.43, HBA 3, HBD 3, PSA 61.36, QED 0.56
Compound (SMILES): CCc1nnc(NC(=O)CN2CCN(C3CCCCC3)CC2)s1.O=C(O)C(=O)O
InChIKey: IIWOICLBJLYRMZ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 337.49, ALogP 1.99, HBA 6, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CCOC(=O)C1CSC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1
InChIKey: ZHZOHEQKDKIXBL-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 391.28, ALogP 2.49, HBA 5, HBD 2, PSA 84.5, QED 0.75
Compound (SMILES): CCN1CCN(C(=O)Nc2cccc3ccccc23)CC1
InChIKey: MJKRQECPLJZNAK-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 283.38, ALogP 3.01, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(F)cc1
InChIKey: DFOJNUFWQFESOT-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 317.32, ALogP 0.68, HBA 6, HBD 1, PSA 75.92, QED 0.77
Compound (SMILES): O=c1cc(CN2CCN(c3cccc(Cl)c3)CC2)c2cc(O)c(-c3ccccc3)cc2o1
InChIKey: YWBRTMOQSYWZLU-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 446.93, ALogP 5.14, HBA 5, HBD 1, PSA 56.92, QED 0.44
Compound (SMILES): CC1CCCCN1c1csc2ccc(F)cc2c1=O
InChIKey: LLMRUEXXYVFCIG-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 277.36, ALogP 3.78, HBA 3, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)cc21
InChIKey: YBXJXYAGIYZEGP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 487.63, ALogP 4.49, HBA 4, HBD 0, PSA 66.92, QED 0.51
Compound (SMILES): CCn1nc(C)cc1Nc1ccccc1
InChIKey: ISVTTYVLUMDYNG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 201.27, ALogP 2.96, HBA 3, HBD 1, PSA 29.85, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3ccccc3cn2)cc1
InChIKey: VBCFPFDUNNOWIZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67528 nM (pChEMBL 4.171000003814697)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(C)=O)c3)cc2)c1
InChIKey: RHKBJYAGDNAXPQ-WXUKJITCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 452.51, ALogP 5.4, HBA 4, HBD 2, PSA 92.34, QED 0.35
Compound (SMILES): OCCCc1nc2n(n1)C(c1cccs1)C=C(c1ccccc1)N2
InChIKey: SXCSIWWRICKRNF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 621 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.44, ALogP 3.32, HBA 6, HBD 2, PSA 62.97, QED 0.75
Compound (SMILES): COc1ccc(C(=O)Nc2nc3c(s2)Cc2cc(OC)ccc2-3)cc1
InChIKey: QVNUNVKGXKPTJR-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 3751.82 nM (pChEMBL 5.429999828338623)
Descriptors: MW 352.42, ALogP 3.98, HBA 5, HBD 1, PSA 60.45, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)c2c(NC(=O)C(F)(F)F)sc3c2CCCCC3)cc1
InChIKey: WVBABUTYBTWKQB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 412.43, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.71
Compound (SMILES): Cc1csc(=O)n1CCC(=O)OCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIKey: VASIZWKXXSZENH-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 397.84, ALogP 1.27, HBA 7, HBD 2, PSA 106.5, QED 0.56
Compound (SMILES): Cc1ccc(Nc2c(-c3ccsc3)nc3c(C)cccn23)cc1
InChIKey: XDCYHXPCTDWKQW-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Liver Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 1540, 2576, 2535, 2095, 1751, 2536, 2533, 2562, 2534, 1631 ]
Measurement: Potency = 7300.3 nM (pChEMBL 5.139999866485596)
Descriptors: MW 319.43, ALogP 5.42, HBA 4, HBD 1, PSA 29.33, QED 0.55
Compound (SMILES): COc1ccc(OC)c2sc(N(CCN(C)C)C(=O)c3ccc4ccccc4c3)nc12.Cl
InChIKey: SLKUFBUFHHCGGJ-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  58370 nM (pChEMBL 4.234000205993652)
Descriptors: MW 435.55, ALogP 4.68, HBA 6, HBD 0, PSA 54.9, QED 0.42
Compound (SMILES): CC(OC(=O)c1cc(-c2cccnc2)nc2ccccc12)C(=O)Nc1ccc2ccccc2c1
InChIKey: IHIUCLFYIRIBAI-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 447.49, ALogP 5.63, HBA 5, HBD 1, PSA 81.18, QED 0.35
Compound (SMILES): O=C(Nc1cccc(O)c1)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1
InChIKey: OPNAFJWRAFWCCC-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 406.45, ALogP 5.02, HBA 5, HBD 2, PSA 79.52, QED 0.44
Compound (SMILES): c1ccc2c(-c3n[nH]cc3CNCCCn3ncc4ccccc43)cccc2c1
InChIKey: LNEWQDFILQEPQS-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 381.48, ALogP 4.76, HBA 4, HBD 2, PSA 58.53, QED 0.4
Compound (SMILES): Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2)c1C
InChIKey: PGHSMNHUSPWFKH-MOSHPQCFSA-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 399.45, ALogP 4.65, HBA 4, HBD 2, PSA 95.12, QED 0.48
Compound (SMILES): C=CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIKey: NLVUKMBKIDLCMY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 266.33, ALogP 0.72, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)noc3/C=C/N(C)C)C2)cc1
InChIKey: ZCDMTGBGCZKPRH-NTCAYCPXSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 460.6, ALogP 2.58, HBA 6, HBD 1, PSA 95.75, QED 0.65
Compound (SMILES): CCCCc1nc2c(O)nc3ccccc3c2o1
InChIKey: FSUXKCZKPCCEPX-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 242.28, ALogP 3.42, HBA 4, HBD 1, PSA 59.15, QED 0.76
Compound (SMILES): O=C(c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl)N1CCCc2ccccc21
InChIKey: QRYXTVPQYXQPNU-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 462.88, ALogP 5.72, HBA 5, HBD 0, PSA 50.5, QED 0.38
Compound (SMILES): c1nc(NC2CCNCC2)c2cc(-c3ccc4c(c3)OCO4)ccc2n1
InChIKey: JVWQEJKKZVXPPK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.41, ALogP 3.19, HBA 6, HBD 2, PSA 68.3, QED 0.76
Compound (SMILES): COc1cccc2c(=O)c3c(cnn3C)n(C)c12
InChIKey: WMLPZOLFWQVHTD-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 243.27, ALogP 1.43, HBA 5, HBD 0, PSA 49.05, QED 0.65
Compound (SMILES): Cc1ccccc1NC(=O)NCCc1nc2ccccc2[nH]1
InChIKey: OFOXIZGLYUJSEZ-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 294.36, ALogP 3.24, HBA 2, HBD 3, PSA 69.81, QED 0.69
Compound (SMILES): O=C(Nc1nc2cc3c(cc2s1)OCCO3)c1cccs1
InChIKey: IHBTZJQOEVLKSC-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 318.38, ALogP 3.38, HBA 6, HBD 1, PSA 60.45, QED 0.79
Compound (SMILES): COc1ccc(CCNC(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1
InChIKey: FCIANVHXKIXTII-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.57, ALogP 2.48, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): CCCn1c2ccccc2c2cnn(CC(=O)Nc3ccccc3OC)c(=O)c21
InChIKey: YORREWBXUBRBNA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 390.44, ALogP 3.41, HBA 6, HBD 1, PSA 78.15, QED 0.55
Compound (SMILES): O=C(Nc1ccc(OC(=O)c2cccnc2)cc1)c1cccnc1
InChIKey: WGBFLUHJORKPHK-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.32, ALogP 2.95, HBA 5, HBD 1, PSA 81.18, QED 0.59
Compound (SMILES): Cn1c(CCN2CCCCCC2)nc2cc(NC(=O)Nc3ccccc3)ccc21
InChIKey: HHENTDNXFRRYNC-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 391.52, ALogP 4.64, HBA 4, HBD 2, PSA 62.19, QED 0.67
Compound (SMILES): Cc1cc(Oc2ccccc2)nc(-c2ccccc2)n1
InChIKey: DKLXCZQFRIHSAE-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 262.31, ALogP 4.24, HBA 3, HBD 0, PSA 35.01, QED 0.71
Compound (SMILES): Cn1nccc1C(=O)OCC(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: QELKSVUXGPTZGH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.38, ALogP 2.34, HBA 7, HBD 1, PSA 86.11, QED 0.72
Compound (SMILES): CN(C)/C=C/C(=O)c1cnc(-c2ccc(Cl)cc2)s1
InChIKey: RJIULOFFGAUSNL-BQYQJAHWSA-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 292.79, ALogP 3.72, HBA 4, HBD 0, PSA 33.2, QED 0.64
Compound (SMILES): O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1
InChIKey: STNUFYASKJIPNN-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 317.35, ALogP 2.51, HBA 3, HBD 1, PSA 62.3, QED 0.8
Compound (SMILES): CCc1cc(SC#N)cc(C)c1NC(=O)CCl
InChIKey: ZDIFNNHLAFCJRG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.77, ALogP 3.31, HBA 3, HBD 1, PSA 52.89, QED 0.52
Compound (SMILES): CC(=O)C1=C(c2ccccc2)N(C(C)=O)n2c(C)nnc2S1
InChIKey: KUQYXWMNUNVGTK-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.37, ALogP 2.13, HBA 6, HBD 0, PSA 68.09, QED 0.85
Compound (SMILES): Cc1noc(C)c1C(=O)Nc1ccccn1
InChIKey: QTPSGYZZGSDQGR-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 217.23, ALogP 1.94, HBA 4, HBD 1, PSA 68.02, QED 0.83
Compound (SMILES): O=C(Nc1ccc2c(c1)OCCO2)c1oc2ccccc2c1NC(=O)C1CC1
InChIKey: BDUFIRWIDKJXFS-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 378.38, ALogP 3.8, HBA 5, HBD 2, PSA 89.8, QED 0.72
Compound (SMILES): CCOc1cc(CNCCSc2nnnn2C)cc(Br)c1OCc1ccccc1.Cl
InChIKey: BRPDNRLAVLSBMZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 478.42, ALogP 3.83, HBA 8, HBD 1, PSA 74.09, QED 0.33
Compound (SMILES): Cc1cccc(C(=O)O)c1C[C@H]1NCC[C@H]2c3ccccc3N[C@@H]12
InChIKey: JZMNBICLWOBJHN-GDIGMMSISA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 322.41, ALogP 3.18, HBA 3, HBD 3, PSA 61.36, QED 0.81
Compound (SMILES): Cc1ccc(-c2nc(C#N)c(NCc3cccc4c3OCO4)o2)cc1
InChIKey: MWKQSYWNHJIMTP-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 333.35, ALogP 3.86, HBA 6, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): O=C(NC(NNc1ccc([N+](=O)[O-])cc1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
InChIKey: CTJJXLNPGXJAGU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 440.28, ALogP 3.9, HBA 5, HBD 3, PSA 96.3, QED 0.27
Compound (SMILES): c1nnc2c3c4c(sc3ncn12)CCC4
InChIKey: BODCKPILFGWHGC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.27, ALogP 1.83, HBA 5, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): Oc1cc(CNC2CCCCC2)c2ccccc2n1
InChIKey: YOLQBYKKRJNSRB-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 256.35, ALogP 3.36, HBA 3, HBD 2, PSA 45.15, QED 0.88
Compound (SMILES): CN(C)c1ccc(NC(=S)c2ccc3ccccc3n2)cc1
InChIKey: XJQQBZIYKWJZDB-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 307.42, ALogP 4.09, HBA 3, HBD 1, PSA 28.16, QED 0.74
Compound (SMILES): Clc1ccc(-n2ncc3c(NCc4cccs4)ncnc32)cc1
InChIKey: OGJOSCPNLKSUJQ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 341.83, ALogP 4.14, HBA 6, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): O=C(NC(=S)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIKey: PBMKKGSVSNVDKN-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 314.37, ALogP 2.22, HBA 4, HBD 2, PSA 59.59, QED 0.85
Compound (SMILES): Cc1nc(Nc2ccc(S(=O)(=O)N3CCCCC3C)cc2)c2nnn(Cc3ccccc3)c2n1
InChIKey: JDECPQAKEMBILM-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 477.59, ALogP 3.88, HBA 8, HBD 1, PSA 105.9, QED 0.45
Compound (SMILES): Br.CC(=O)NNc1nc(-c2ccc(C)cc2)cs1
InChIKey: ITECOLDHWVQHRZ-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 247.32, ALogP 2.58, HBA 4, HBD 2, PSA 54.02, QED 0.82
Compound (SMILES): COc1cccc(NC(=O)CNC(=O)c2ccc(F)cc2)c1
InChIKey: UGLJTILEWVXNCO-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 302.31, ALogP 2.2, HBA 3, HBD 2, PSA 67.43, QED 0.89
Compound (SMILES): CS(=O)(=O)N(CC(=O)N1CCN(c2cccc(Cl)c2)CC1)C1CCCCC1
InChIKey: NVAIVGHVIFGBTF-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 413.97, ALogP 2.58, HBA 4, HBD 0, PSA 60.93, QED 0.74
Compound (SMILES): CNC(=Nc1ccc(C)c(C)c1)SC1CC(=O)N(c2ccc(OC)cc2)C1=O
InChIKey: WSIKUVDZKVQLGC-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 397.5, ALogP 3.58, HBA 5, HBD 1, PSA 71, QED 0.49
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
InChIKey: KQOCUCRZMGMBNB-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 367.41, ALogP 3.78, HBA 6, HBD 0, PSA 65.6, QED 0.46
Compound (SMILES): OC1(c2ccc(F)cc2)C[N+](c2ccccc2)=C2SCCN21.[Br-]
InChIKey: RBLDDKWASISELD-UHFFFAOYSA-M
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 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 2.73, HBA 3, HBD 1, PSA 26.48, QED 0.86
Compound (SMILES): O=C(COC(=O)c1ccc(-c2nc3ccccc3s2)s1)NCC1CCCO1
InChIKey: XAOMHSIGNVUHCT-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.5, ALogP 3.48, HBA 7, HBD 1, PSA 77.52, QED 0.64
Compound (SMILES): Cc1nn(C(=O)C(C)N2C(=O)c3ccccc3C2=O)c(C)c1Br
InChIKey: ZPKBAFZZJJOWFU-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.21, ALogP 2.59, HBA 5, HBD 0, PSA 72.27, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CC(C)C
InChIKey: HFPUIKASVASTSH-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 331.44, ALogP 4.58, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): CCOc1ccc(-c2nc(CSCC(=O)NC3CC3)c(C)o2)cc1
InChIKey: KJKRTEBDWADQLS-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 346.45, ALogP 3.56, HBA 5, HBD 1, PSA 64.36, QED 0.79
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nnc(-c4ccoc4C)n3C)sc2c1
InChIKey: NMFKWQPECCXKNL-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 415.5, ALogP 3.73, HBA 9, HBD 1, PSA 95.07, QED 0.48
Compound (SMILES): COc1cc(C(=O)NNC2=NC(C)(C)Cc3cc(C)c(C)cc32)cc(OC)c1OC
InChIKey: KJXCVWMPSINSNL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.5, ALogP 3.35, HBA 6, HBD 2, PSA 81.18, QED 0.75
Compound (SMILES): CCCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
InChIKey: MCPSYXFBCBKIQC-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 334.38, ALogP 4.15, HBA 5, HBD 1, PSA 72.95, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccccc2)cc1
InChIKey: XAMNSBPLDWUGPK-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 340.43, ALogP 0.85, HBA 4, HBD 2, PSA 106.33, QED 0.81
Compound (SMILES): Nc1nc(Cl)cc(NCCc2ccc(O)cc2)n1
InChIKey: RQCJUSKERJXWAP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 264.72, ALogP 2.07, HBA 5, HBD 3, PSA 84.06, QED 0.74
Compound (SMILES): O=C(CSc1nnc(-c2ccc(OC(F)F)cc2)o1)NCc1cccs1
InChIKey: WPZPXXCHNCNEIW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 397.43, ALogP 3.81, HBA 7, HBD 1, PSA 77.25, QED 0.58
Compound (SMILES): NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Br)cc12
InChIKey: XNUZMEQKCDAJPC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 361.65, ALogP 3.68, HBA 4, HBD 2, PSA 75.9, QED 0.5