lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c(c1)c(C(C)=O)c(C)n2Cc1ccco1
InChIKey: UZDNCETXSLHMON-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.33, ALogP 3.8, HBA 4, HBD 0, PSA 44.37, QED 0.68
Compound (SMILES): Cc1nnc(SCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)s1
InChIKey: AOWPQVXTYUZVHD-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 403.29, ALogP 1.14, HBA 9, HBD 1, PSA 98.46, QED 0.52
Compound (SMILES): Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O
InChIKey: CERAMFLZAAUZAB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 330.45, ALogP 3.73, HBA 3, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): Cc1cc(C)cc(N(C(=O)C(F)(F)F)C(C(=O)NC2CCCCC2)c2cccs2)c1
InChIKey: MMDUUONLKIQLTC-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 438.52, ALogP 5.45, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): N#CCC(=N)N1CCN(c2ccc(F)cc2)CC1
InChIKey: ACRCBHGQGICMJH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 246.29, ALogP 1.84, HBA 3, HBD 1, PSA 54.12, QED 0.64
Compound (SMILES): CC(=O)NC1CC2CCCC(C1)N2
InChIKey: SWXUBSGSRROERZ-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 182.27, ALogP 0.8, HBA 2, HBD 2, PSA 41.13, QED 0.63
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nnc(C)s2)c1
InChIKey: SBBJVIFRGLWZQP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.9, ALogP 2.78, HBA 6, HBD 1, PSA 92.26, QED 0.82
Compound (SMILES): Cc1cc(NC(=O)Cn2c(=O)c3c(ncn3CC(C)C)n(Cc3ccccc3)c2=O)no1
InChIKey: XUAUSSMPOJGPPG-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 436.47, ALogP 2, HBA 9, HBD 1, PSA 116.95, QED 0.47
Compound (SMILES): COC(=O)CCCNC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey: PXQSIKZFNZUYGN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.28, ALogP 1.77, HBA 6, HBD 1, PSA 107.77, QED 0.36
Compound (SMILES): CCOC(=O)C(=O)Nc1nc(-c2ccccc2)c(CC)s1
InChIKey: YDYXGAWKPFHBCJ-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 304.37, ALogP 2.87, HBA 5, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): CCc1cc2cccc(C)c2nc1SCC(=O)Nc1nonc1C
InChIKey: FZMQGKMYSFLTKL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 3.53, HBA 6, HBD 1, PSA 80.91, QED 0.71
Compound (SMILES): O=S(=O)(CCSc1nc2ccccc2o1)Cc1ccccc1
InChIKey: VMLDMPXFBBTXHF-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 333.43, ALogP 3.53, HBA 5, HBD 0, PSA 60.17, QED 0.65
Compound (SMILES): C=CCn1c(O)c(N=NC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc21
InChIKey: QCMIHSGQCVIPKY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 466.54, ALogP 5.32, HBA 7, HBD 2, PSA 113.12, QED 0.28
Compound (SMILES): O=C1NC(c2ccncc2)C(C(=O)c2cccs2)C(O)(C(F)(F)F)N1
InChIKey: HHCFNYSZKIHTSQ-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 371.34, ALogP 2.25, HBA 5, HBD 3, PSA 91.32, QED 0.72
Compound (SMILES): COc1ccc(C(N)CCc2ccc(C)o2)cc1.Cl
InChIKey: LTIMGHGBVGIOFZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 = 6797.46 nM (pChEMBL 5.170000076293945)
Descriptors: MW 245.32, ALogP 3.23, HBA 3, HBD 1, PSA 48.39, QED 0.88
Compound (SMILES): CCN(CC(=O)Nc1ccccc1OC)C(=O)CCc1ccccc1
InChIKey: ODYYQWZFNHCNOM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 340.42, ALogP 3.12, HBA 3, HBD 1, PSA 58.64, QED 0.8
Compound (SMILES): Cc1ccccc1Cc1ccc(Cl)nn1
InChIKey: DXHDOCNDNWKHFE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 218.69, ALogP 3.03, HBA 2, HBD 0, PSA 25.78, QED 0.77
Compound (SMILES): CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C)OCCO4)s1
InChIKey: BAHVTSFWVQQWLN-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 402.5, ALogP 3.46, HBA 8, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccccc1C(F)(F)F
InChIKey: GODYPCWCGPASKK-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 304.27, ALogP 3.71, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CCc1ccc2c(c1)C(NC(C)=O)C(=O)N2CCN1CCOCC1.Cl
InChIKey: VGSAKAXHLKUBTF-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 6563 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.42, ALogP 1.1, HBA 4, HBD 1, PSA 61.88, QED 0.88
Compound (SMILES): Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CS4)CC2)c1
InChIKey: IZCJOPCJDAIOPQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 417.56, ALogP 2.86, HBA 5, HBD 1, PSA 69.72, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1
InChIKey: RKTJDXVKVPUHKP-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 398.91, ALogP 4.08, HBA 4, HBD 0, PSA 49.74, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2CCC(C(=O)NCc3ccco3)CC2)n1
InChIKey: PJJWZTGEEYMYTJ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 314.39, ALogP 2.22, HBA 5, HBD 1, PSA 71.26, QED 0.94
Compound (SMILES): CCOC(=O)Cc1ccc(NCc2ccc(Cl)cc2)cc1.Cl
InChIKey: FYUQVBSSUQQPOF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 303.79, ALogP 4.06, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CSCCC(NC(=O)C1CCCCC1)c1nc2ccccc2[nH]1
InChIKey: QCFABUCGHMDLHD-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 331.49, ALogP 4.05, HBA 3, HBD 2, PSA 57.78, QED 0.84
Compound (SMILES): O=C(CC1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCn1cccn1
InChIKey: INKOKGAQFFSXHQ-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 433.51, ALogP 2.18, HBA 6, HBD 2, PSA 88.49, QED 0.54
Compound (SMILES): CC1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1
InChIKey: UFLHDBCVXZGJMP-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 410.5, ALogP 2.99, HBA 5, HBD 1, PSA 83.55, QED 0.84
Compound (SMILES): CCOc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: SRVATEPENVALCX-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 341.41, ALogP 3.14, HBA 4, HBD 0, PSA 48, QED 0.81
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JFZRXJSPFDMTIE-NTEUORMPSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 362.88, ALogP 3.46, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)CC(c2ccccc2)c2ccccc2)C1
InChIKey: ULOWNBLXQZAVGV-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 365.47, ALogP 4.01, HBA 3, HBD 0, PSA 46.61, QED 0.73
Compound (SMILES): O=C(CN1C(=O)C2CC=CCC2C1=O)Nc1nc2ccccc2[nH]1
InChIKey: ZEUWKGLINABKTC-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 324.34, ALogP 1.45, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): CCOC(=O)N1CCN(c2c(NCc3ccc(F)cc3)c(=O)c2=O)CC1
InChIKey: YIWMNALEGFFFNO-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 361.37, ALogP 1.31, HBA 6, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): CCOC(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC
InChIKey: RSAUGBNJBLIMHT-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 321.4, ALogP 2.63, HBA 7, HBD 0, PSA 66.24, QED 0.58
Compound (SMILES): CC(C)CNC(=O)c1oc2ccccc2c1COc1ccccc1
InChIKey: KISHFVQLNLQBFZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 323.39, ALogP 4.4, HBA 3, HBD 1, PSA 51.47, QED 0.73
Compound (SMILES): Cn1ncc([N+](=O)[O-])c1C(=O)Nc1ccccc1C(=O)O
InChIKey: VGCFUWXBUDSUAA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.24, ALogP 1.28, HBA 6, HBD 2, PSA 127.36, QED 0.64
Compound (SMILES): CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1nc(O)c2ccccc2n1
InChIKey: IJKIIIGETUCPNF-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 393.45, ALogP 2.18, HBA 6, HBD 3, PSA 107.45, QED 0.57
Compound (SMILES): O=C(c1cnccn1)N(Cc1ccco1)C1(C(=O)NC2CCCCC2)CCCCC1
InChIKey: JWGUDDMHZNCSGD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen assay for neuropeptide Y receptor Y1 (NPY-Y1): Cell-based high throughput assay to measure NPY-Y2 antagonism. (Class of assay: confirmatory) [Related pubchem assays: 793, 1040, 1255, 1254 ]
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 410.52, ALogP 3.86, HBA 5, HBD 1, PSA 88.33, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Sc2ccccc2C(=O)O)cc1
InChIKey: JMNGUDKSZHDQJI-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.34, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COCCn1c(N)c(NCc2ccccc2)c(=O)[nH]c1=O
InChIKey: FGUMUZKTCACZCX-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 3035 nM (pChEMBL 5.519999980926514)
Descriptors: MW 290.32, ALogP 0.38, HBA 6, HBD 3, PSA 102.14, QED 0.71
Compound (SMILES): NC(=Nc1ccc(Oc2ccccc2)cc1)Nc1nc(O)c2c(n1)CCCC2
InChIKey: HUTLAVBWHSAPTR-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 375.43, ALogP 3.91, HBA 5, HBD 3, PSA 105.65, QED 0.47
Compound (SMILES): COc1ccc(CNC(=O)c2cncc(Br)c2)cc1
InChIKey: GMGGOGVCZBNYOA-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.17, ALogP 2.78, HBA 3, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIKey: UPNQBCUWBKQRGE-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 375.35, ALogP 3.6, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: IEVRHKNXSLFPRZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.22, HBA 6, HBD 1, PSA 84.25, QED 0.7
Compound (SMILES): O=C(O)c1cccc(Nc2ccc3nonc3c2[N+](=O)[O-])c1
InChIKey: TWWAXCDHNOXHEL-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 300.23, ALogP 2.57, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): Cc1cc(S(=O)(=O)n2cnc3ccccc32)c(C)cc1Cl
InChIKey: OTXAPFBUHCXYDI-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 320.8, ALogP 3.54, HBA 4, HBD 0, PSA 51.96, QED 0.73
Compound (SMILES): CCC(=O)Nc1nnc(-c2ccc(Cl)s2)o1
InChIKey: XJXXDDWIJBBAAP-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 257.7, ALogP 2.8, HBA 5, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): CC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)Nc1cccc(Cl)c1Cl
InChIKey: JFTCOJHHDFLHNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 519.81, ALogP 6.08, HBA 4, HBD 2, PSA 84.5, QED 0.35
Compound (SMILES): CC(=O)c1ccc(NC(=O)Cc2ccsc2)cc1
InChIKey: ZZSPSWNGTOXIBQ-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 259.33, ALogP 3.13, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): CCOC(=O)C1CCN(C(=O)C2CCCCC2)CC1
InChIKey: OJWMQRNBYOVBON-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 267.37, ALogP 2.37, HBA 3, HBD 0, PSA 46.61, QED 0.74
Compound (SMILES): O=C(Nc1ccc(NC(=O)c2ccccc2)nc1)c1ccncc1
InChIKey: ILPUQDASKXKQDR-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.34, ALogP 2.98, HBA 4, HBD 2, PSA 83.98, QED 0.77
Compound (SMILES): C#CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)cc1OC
InChIKey: YSYWCYOLDGFFCB-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.58, ALogP 4.48, HBA 6, HBD 1, PSA 93.14, QED 0.59
Compound (SMILES): CCC(CC)c1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1
InChIKey: QWBFYHLPKNXGPV-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.49, ALogP 3.17, HBA 5, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C(NC1CC1)C1=C[C@@H](c2c[nH]c3ccccc23)C[C@@H](OCCCCO)O1
InChIKey: QYVUOYZSVCUIOS-VLIAUNLRSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.45, ALogP 2.95, HBA 4, HBD 3, PSA 83.58, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1F)C(=Cc1sc(N2CCOCC2)nc1-c1ccccc1)C(=O)Nc1ccccc1F
InChIKey: RZKIQSAFDPZKKZ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 546.6, ALogP 5.59, HBA 6, HBD 2, PSA 83.56, QED 0.18
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2CC(N(CC)CC)c2ccccc21
InChIKey: DUXONKOEFSZBRM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 365.52, ALogP 5.23, HBA 2, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): O=C(NCc1ccccn1)C(=O)NN=C1CCCCCCC1
InChIKey: WKTDOXAYLRNLJQ-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 302.38, ALogP 1.91, HBA 4, HBD 2, PSA 83.45, QED 0.66
Compound (SMILES): O=C1OC(c2ccccc2)=N/C1=C\C=C\c1ccccc1[N+](=O)[O-]
InChIKey: VEUIMDACLPJDDY-RCTBWUFCSA-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 320.3, ALogP 3.5, HBA 5, HBD 0, PSA 81.8, QED 0.37
Compound (SMILES): CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)NC(C)C12CC3CC(CC(C3)C1)C2
InChIKey: CAYHWTMJZDSYLP-JJFYIABZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.54, ALogP 3.43, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): Cc1ccc(NNC(=O)C2CCC2)cc1C
InChIKey: NTTDSDVSBFFWKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 218.3, ALogP 2.55, HBA 2, HBD 2, PSA 41.13, QED 0.77
Compound (SMILES): CCCOC(=O)c1c(NC(=O)CCC(=O)O)sc2c1CCCCC2
InChIKey: JMNMDKNQWLSFEX-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 353.44, ALogP 3.39, HBA 5, HBD 2, PSA 92.7, QED 0.58
Compound (SMILES): CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc2c(c1)OCCO2
InChIKey: XHASPIQPOSWHTQ-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 361.42, ALogP 3.51, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1ccc2oc(N)c(C=O)c(=O)c2c1
InChIKey: FMYYFKHTWRVDSA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 219.2, ALogP 1.2, HBA 5, HBD 1, PSA 82.53, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1
InChIKey: NMLGIGASMVZNEV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.54, ALogP 2.65, HBA 6, HBD 0, PSA 104.07, QED 0.5
Compound (SMILES): Cc1c(C(=O)c2ccc(F)cc2)c2ccccn2c1CCc1ccccn1
InChIKey: PQNVIVZGEIULFM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.42, ALogP 4.8, HBA 3, HBD 0, PSA 34.37, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Oc2c(OC)cc(C(=S)N3CCOCC3)cc2OC)cc1OC
InChIKey: CHNKPTCDWULZEZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 447.51, ALogP 2.95, HBA 8, HBD 0, PSA 75.69, QED 0.36
Compound (SMILES): CCOS(=O)(=O)[O-].CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc(OC)cc21
InChIKey: QTCWNETWXOJNIB-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 295.36, ALogP 3.83, HBA 3, HBD 1, PSA 38.28, QED 0.73
Compound (SMILES): CC1Cc2ccccc2N1CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LWARZHCBOZLZEI-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 345.42, ALogP 1.72, HBA 4, HBD 2, PSA 92.5, QED 0.88
Compound (SMILES): O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)c1ccc(OCC2CCCO2)cc1
InChIKey: IIWNGLGBKYAGTD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 449.36, ALogP 5.93, HBA 5, HBD 1, PSA 60.45, QED 0.51
Compound (SMILES): CC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C
InChIKey: ZJDPKCKLUYBDFY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.36, ALogP 3.25, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): O=C(C(Sc1ccccc1)c1ccccc1)N1CCOCC1
InChIKey: CVZDJEMYENSUAV-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.42, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): CC1CCCCC1NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIKey: WUURTVLBWMPCEX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.37, ALogP 1.38, HBA 4, HBD 2, PSA 83.96, QED 0.9
Compound (SMILES): CCCOC(=O)c1ccc(NC(=O)CCOc2ccccc2)cc1
InChIKey: RSOSGPICXVTFHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 327.38, ALogP 3.66, HBA 4, HBD 1, PSA 64.63, QED 0.75
Compound (SMILES): CC1CC(C)(C)N=C(S)N1CCCC(=O)N1CCN(c2ccccc2F)CC1
InChIKey: FHPMCQOMXCVOKG-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 = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 406.57, ALogP 3.41, HBA 4, HBD 1, PSA 39.15, QED 0.76
Compound (SMILES): CCc1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIKey: NETKLRSTFVTTMF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 233.35, ALogP 3.11, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCOC(=O)C1(Cc2ccccc2)CCN(Cc2cn(CC(=O)OC)c3ccccc23)CC1
InChIKey: LCYULLNHVUTCNC-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 448.56, ALogP 4.2, HBA 6, HBD 0, PSA 60.77, QED 0.48
Compound (SMILES): COn1c(-c2ccccc2)nc2c1CCc1c-2no[n+]1[O-]
InChIKey: DTNCIGKVHJINLH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 284.27, ALogP 1, HBA 6, HBD 0, PSA 80.02, QED 0.66
Compound (SMILES): COc1ccc(-c2c[nH]nc2-c2ccc(OCC(=O)NN)cc2O)cc1OC
InChIKey: XTLHILMSAMXERQ-UHFFFAOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 2065 nM (pChEMBL 5.679999828338623)
Descriptors: MW 384.39, ALogP 1.84, HBA 7, HBD 4, PSA 131.72, QED 0.28
Compound (SMILES): CC(=O)/C(=C(/O)c1ccccc1)c1nc2ccccc2[nH]1
InChIKey: UQNKSZXIMGPZFN-NXVVXOECSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 278.31, ALogP 3.58, HBA 3, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCN(CCn1cccn1)Cc1nc(-c2ccc(F)c(OC)c2)oc1C
InChIKey: NLVHKPCDJBLIFU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 358.42, ALogP 3.52, HBA 6, HBD 0, PSA 56.32, QED 0.62
Compound (SMILES): COC(=O)C1(O)CC(C(C)C)=NN1C(=O)c1ccc(Cl)cc1
InChIKey: UQLPJCJMLCXHQP-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.76, ALogP 2.06, HBA 5, HBD 1, PSA 79.2, QED 0.86
Compound (SMILES): Cc1cc2cc(CNC(=O)c3cc4ccccc4o3)ccc2n1C
InChIKey: ZJVZRHBVSDKYIE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 318.38, ALogP 4.16, HBA 3, HBD 1, PSA 47.17, QED 0.62
Compound (SMILES): O=C(c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1)N1CCN(C(=O)c2ccco2)CC1
InChIKey: ZOVYCKLIBFQJHS-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 477.52, ALogP 4.25, HBA 6, HBD 0, PSA 83.95, QED 0.39
Compound (SMILES): COc1ccc2cc(C#N)c(Nc3cccc(F)c3)nc2c1
InChIKey: BIECTEVBDIYSPM-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 293.3, ALogP 4, HBA 4, HBD 1, PSA 57.94, QED 0.79
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC(C)C)cc12
InChIKey: QNZHITKEQLAKNG-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 425.58, ALogP 3.18, HBA 5, HBD 2, PSA 77.57, QED 0.68
Compound (SMILES): CCCn1c(C)cc(C(=O)COC(=O)c2nccnc2N)c1C
InChIKey: VITFIQHCXHLGPB-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 316.36, ALogP 1.93, HBA 7, HBD 1, PSA 100.1, QED 0.65
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1C
InChIKey: KSBKGTKWFUQFHH-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 366.41, ALogP 1.6, HBA 6, HBD 1, PSA 97.93, QED 0.8
Compound (SMILES): COC(=O)C1=C(C(=O)c2ccc(C)cc2)C(c2ccccc2)n2nnnc2N1
InChIKey: VFDULVPMJZSIHN-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.39, ALogP 2.31, HBA 8, HBD 1, PSA 99, QED 0.55
Compound (SMILES): S=C(NCCCN1CCOCC1)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: WIMVUYIMFDPRIH-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 382.96, ALogP 2.06, HBA 4, HBD 1, PSA 30.98, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnc(N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)c3ccccc23)cc1
InChIKey: XPZGOAGTACUABZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 492.58, ALogP 3.61, HBA 7, HBD 0, PSA 76.26, QED 0.38
Compound (SMILES): O=C(NNc1c2ccccc2nc2ccccc12)c1cc2ccccc2cc1O
InChIKey: XFCCKOHKVLGFGL-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.42, ALogP 5, HBA 4, HBD 3, PSA 74.25, QED 0.3
Compound (SMILES): Cc1ccccc1OCC(=O)NCCC1=CCCCC1
InChIKey: YSLGNUBOLKYCJY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.38, ALogP 3.38, HBA 2, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COc1cc(NC(=O)COC(=O)/C=C/c2ccccc2Cl)cc(OC)c1
InChIKey: USMFYGVQQHCJMK-BQYQJAHWSA-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 375.81, ALogP 3.55, HBA 5, HBD 1, PSA 73.86, QED 0.59
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)Nc3ccccc3Br)sc2n1
InChIKey: BVTZDQPWBFQIJB-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.28, ALogP 4.51, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): CC(NC(=O)c1nn(C)c(=O)c2ccccc12)c1ccccc1
InChIKey: RYZASTLRWDIWHR-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 307.35, ALogP 2.42, HBA 4, HBD 1, PSA 63.99, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)C1CCN(C(=O)c2ccc(-c3ccccc3)cc2)CC1
InChIKey: WGXKDCHFHODCNV-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 390.53, ALogP 4.65, HBA 2, HBD 1, PSA 49.41, QED 0.83