lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI6
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 14191.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): CCOc1ccc(C(C(=O)NCC2CCCO2)N(C(=O)c2snc(C(N)=O)c2N)c2ccc3c(c2)OCCO3)cc1
InChIKey: CUNJRTCPXSPQHY-UHFFFAOYSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 581.65, ALogP 2.68, HBA 10, HBD 3, PSA 168.33, QED 0.33
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)Nc2ccncc2)o1
InChIKey: DJALHOOGNUAXQF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.34, ALogP 3.51, HBA 5, HBD 1, PSA 73.59, QED 0.75
Compound (SMILES): O=C1CCCN1CC1CCCN(Cc2nc(COc3ccccc3)no2)C1
InChIKey: PFFWROFCJVWDGM-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.45, ALogP 2.48, HBA 6, HBD 0, PSA 71.7, QED 0.75
Compound (SMILES): Oc1c2c(nc3nc(COc4ccccc4)nn13)CCC2
InChIKey: KJIASKODWGEREK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 282.3, ALogP 1.9, HBA 6, HBD 1, PSA 72.54, QED 0.79
Compound (SMILES): COc1ccc(C2=NOC3(CC(=O)N(c4ccc(F)cc4)C3=O)C2)cc1
InChIKey: LYINPCMWHFAJCX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.34, ALogP 2.66, HBA 5, HBD 0, PSA 68.2, QED 0.79
Compound (SMILES): C=CCN(CC=C)C(=S)NC(=O)/C=C/c1ccc(C)cc1
InChIKey: MELBMOMKPQNPKC-ZHACJKMWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 300.43, ALogP 3.08, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)NCCOc1nc(N2CCCCC2)nc(N2CCOCC2)n1
InChIKey: AVRNKMIEMCQQEI-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 490.99, ALogP 2.23, HBA 9, HBD 1, PSA 101.94, QED 0.53
Compound (SMILES): O=C(NCc1ccco1)c1c(F)cccc1Cl
InChIKey: NWXCQMMFAILWMG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.66, ALogP 3, HBA 2, HBD 1, PSA 42.24, QED 0.91
Compound (SMILES): CC(NC(=O)COC(=O)/C(=C/c1cccs1)c1cccs1)c1ccccc1
InChIKey: QHFDSEOKIDQNCY-QGOAFFKASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.52, ALogP 4.77, HBA 5, HBD 1, PSA 55.4, QED 0.46
Compound (SMILES): Cn1c(CC2Sc3ccccc3NC2=O)nnc1SCC(=O)c1ccc(Cl)cc1
InChIKey: NSCGMOAHKPMXEL-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 444.97, ALogP 4.1, HBA 7, HBD 1, PSA 76.88, QED 0.46
Compound (SMILES): Nn1c(S)nnc1-c1ccco1
InChIKey: XLYBWYJEEHPZMQ-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 182.21, ALogP 0.54, HBA 6, HBD 2, PSA 69.87, QED 0.5
Compound (SMILES): O=C(CSc1nc(O)c2ccccc2n1)Nc1ccccc1O
InChIKey: WUKRVCKANCZOHR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 327.37, ALogP 2.77, HBA 6, HBD 3, PSA 95.34, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3ccc[nH]3)n2-c2ccccc2)cc1
InChIKey: NTMFOTWVRGWJIL-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.47, ALogP 4.25, HBA 6, HBD 1, PSA 72.8, QED 0.38
Compound (SMILES): CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
InChIKey: WWQCMKCXSAQIMS-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 301.35, ALogP 1.92, HBA 6, HBD 1, PSA 65.38, QED 0.93
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccccc1
InChIKey: XCDSOFQHFOYYDD-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 487.59, ALogP 3.36, HBA 9, HBD 1, PSA 125.26, QED 0.48
Compound (SMILES): COc1ccc(Cc2nnc(CCc3ccccc3)s2)cc1
InChIKey: LAKZBOYITCXWSE-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.42, ALogP 3.92, HBA 4, HBD 0, PSA 35.01, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1
InChIKey: UKFLIYFPZSIIFD-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 409.45, ALogP 4.45, HBA 5, HBD 2, PSA 80.2, QED 0.46
Compound (SMILES): COc1cc(NC(=O)c2ccnn2C)c(OC)cc1Cl
InChIKey: BJDFFFSPJCEGDB-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.73, ALogP 2.34, HBA 5, HBD 1, PSA 65.38, QED 0.94
Compound (SMILES): O=C(CNS(=O)(=O)c1cccs1)N1CCC2(CC1)OCCO2
InChIKey: HTJQZYJVEYASJO-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 346.43, ALogP 0.39, HBA 6, HBD 1, PSA 84.94, QED 0.85
Compound (SMILES): C(=C/c1ccccc1)\CSc1nnc(-c2cccnc2)n1Cc1ccco1
InChIKey: CAHLSKFPJSHJTO-RMKNXTFCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 374.47, ALogP 4.79, HBA 6, HBD 0, PSA 56.74, QED 0.44
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)N3CCCC3)CC2)cc1OC
InChIKey: GHUUUKRGHKIVST-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 425.55, ALogP 1.76, HBA 5, HBD 1, PSA 88.18, QED 0.69
Compound (SMILES): CN1C(=O)C(=Cc2ccc(SC3CCCCC3)o2)C(=O)N(C)C1=O
InChIKey: DUHFFCYDLWNYJY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.42, ALogP 3.14, HBA 5, HBD 0, PSA 70.83, QED 0.62
Compound (SMILES): N=C(NOC(=O)c1cccs1)c1cccc(Br)c1
InChIKey: LNIHPYMKYOLFIN-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 325.19, ALogP 3.2, HBA 4, HBD 2, PSA 62.18, QED 0.51
Compound (SMILES): Cc1cccc(-c2noc(-c3ccc4c(c3)OCO4)n2)c1
InChIKey: KEQYZOBKDKKWJO-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 280.28, ALogP 3.44, HBA 5, HBD 0, PSA 57.38, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(=O)O)c1ccc(NC(=O)C2CC2)cc1
InChIKey: MXGGDUCBANKPNZ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 324.34, ALogP 2.99, HBA 3, HBD 3, PSA 95.5, QED 0.79
Compound (SMILES): O=C(c1cc2ccccc2oc1=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1
InChIKey: FTUHUYHXVUXHSY-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 415.44, ALogP 2.76, HBA 5, HBD 0, PSA 84.66, QED 0.61
Compound (SMILES): COc1ccc(CN(C)CC(=O)Nc2ccc(Cl)cc2C(F)(F)F)c(OC)c1.O=C(O)C(=O)O
InChIKey: HYALCSYYKAWFPN-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 416.83, ALogP 4.45, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): COc1c(Cl)ccc(Cl)c1C(=O)NC(=S)N1CCOCC1
InChIKey: VCQXSWQHWXFMQT-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 349.24, ALogP 2.35, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2coc3ccc(Br)cc3c2=O)C(=O)N1
InChIKey: FDATVVQAQIPPAG-OWOJBTEDSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 389.16, ALogP 1.86, HBA 5, HBD 2, PSA 105.48, QED 0.6
Compound (SMILES): CCC(OC(=O)c1cccs1)C(=O)NCc1ccco1
InChIKey: QGSSSPHBORUBEZ-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 293.34, ALogP 2.59, HBA 5, HBD 1, PSA 68.54, QED 0.83
Compound (SMILES): CCn1c(SCC(=O)N2c3ccccc3Sc3ccccc32)nnc1-c1ccco1
InChIKey: ASZRHXKUEMHBKN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 434.55, ALogP 5.48, HBA 7, HBD 0, PSA 64.16, QED 0.39
Compound (SMILES): Oc1nc(CNCc2cccnc2)nc2ccccc12
InChIKey: WDVMZIFNNZTTON-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 266.3, ALogP 2.02, HBA 5, HBD 2, PSA 70.93, QED 0.76
Compound (SMILES): Cc1cccc(-n2ncc3c2CCCC3NC(=O)CCN2Cc3ccccc3C2=O)c1C
InChIKey: SKIQEDUWXBEIIE-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 428.54, ALogP 4.03, HBA 4, HBD 1, PSA 67.23, QED 0.67
Compound (SMILES): Br.CC(C)(C)C(=O)Cn1c(NCCCO)nc2ccccc21
InChIKey: QSIAZBMMERNRAW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 289.38, ALogP 2.45, HBA 5, HBD 2, PSA 67.15, QED 0.8
Compound (SMILES): COc1cc(C2(O)CCCCC2C)cc(OC)c1OC
InChIKey: KHORDECPVSRQKA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.36, ALogP 3.11, HBA 4, HBD 1, PSA 47.92, QED 0.92
Compound (SMILES): CCO.N#Cc1c(SC(C(=O)O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2
InChIKey: BIUSYXHBTDZTHR-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 = 22334.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 406.53, ALogP 5.48, HBA 5, HBD 1, PSA 73.98, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3n2)cc1
InChIKey: TUZIBNKXNCIDOL-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.49, ALogP 4.77, HBA 7, HBD 1, PSA 86.22, QED 0.38
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(=N)c(C#N)c1C
InChIKey: SFLZXISGRGZPLW-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 351.19, ALogP 3.02, HBA 6, HBD 1, PSA 91.76, QED 0.86
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1
InChIKey: CJDCIAOTTGMPGW-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 439.52, ALogP 1.52, HBA 8, HBD 1, PSA 114.9, QED 0.65
Compound (SMILES): COc1ccc(-c2nnc3ccc(SC(C(C)=O)C(C)=O)nn23)cc1OC
InChIKey: KTZGLGGNOFRLHQ-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 386.43, ALogP 2.45, HBA 9, HBD 0, PSA 95.68, QED 0.45
Compound (SMILES): COc1ccc(-c2csc(NC(C)=O)n2)cc1OC
InChIKey: JPXJNNWMFNBEHD-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 278.33, ALogP 2.79, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CN1CCN(Cc2ccccc2Sc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: GNGROTDIVYNGCU-BTJKTKAUSA-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 298.45, ALogP 3.59, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCCC(=O)N(CCO)c3ccccc3)C2=O)c1
InChIKey: JTPDPPMZWVSVBT-SILNSSARSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 456.59, ALogP 3.7, HBA 6, HBD 1, PSA 70.08, QED 0.46
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc(Br)cc2)CC1.Cl
InChIKey: UOMJBDUEERFHJH-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 325.25, ALogP 3.51, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): COc1cccc(OC)c1NC(=O)CN1CCN(C)CC1.O=C(O)C(=O)O
InChIKey: DTDHXEMLGFEKGB-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 293.37, ALogP 0.89, HBA 5, HBD 1, PSA 54.04, QED 0.87
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)Nc2cccc3ccccc23)c1
InChIKey: CPNYPLHNEZBZON-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 319.36, ALogP 4.44, HBA 2, HBD 3, PSA 70.23, QED 0.67
Compound (SMILES): CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1
InChIKey: JYCDYZJCIVZWNA-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 391.47, ALogP 3.47, HBA 5, HBD 0, PSA 66.65, QED 0.62
Compound (SMILES): Cc1noc(COc2ccccc2OCC(N)=O)c1Cl
InChIKey: JPSHMWBUUHTHLR-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 296.71, ALogP 2.08, HBA 5, HBD 1, PSA 87.58, QED 0.88
Compound (SMILES): CNN=C(S)Nc1ccc(Cl)cc1
InChIKey: DFIOICVMUZLOBX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 215.71, ALogP 2.17, HBA 2, HBD 3, PSA 36.42, QED 0.31
Compound (SMILES): CCN(CC)c1ccc(/C=C2\C(=O)N(c3nnc(C)c(O)n3)N=C2C)cc1
InChIKey: DPBQSCCTZVVUPC-WJDWOHSUSA-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 366.43, ALogP 2.54, HBA 7, HBD 1, PSA 94.81, QED 0.82
Compound (SMILES): NC(=O)CC(NC(=O)c1ccc(Br)cc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIKey: JYEKKUTXPCWKDV-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 533.33, ALogP 4.59, HBA 5, HBD 3, PSA 127.36, QED 0.27
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3C4=C(O)CCCC4=Nc4onc(C)c43)cc2)cc1
InChIKey: WRFVGQZFOPPTSM-UHFFFAOYSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 14191.6 nM (pChEMBL 4.849999904632568)
Descriptors: MW 444.49, ALogP 5.56, HBA 7, HBD 1, PSA 94.15, QED 0.52
Compound (SMILES): N=C(NOC(=O)c1ccc2c(c1)OCO2)c1cccnc1
InChIKey: HSWJEYLHEJYILV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 285.26, ALogP 1.5, HBA 6, HBD 2, PSA 93.53, QED 0.49
Compound (SMILES): COc1cc(C(=O)CSc2nncn2C)cc(OC)c1OC
InChIKey: JLBHMDTWXMRZBT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 323.37, ALogP 1.82, HBA 8, HBD 0, PSA 75.47, QED 0.57
Compound (SMILES): C/C=C/C(=O)OCC(=O)Nc1nc2ccc(C)cc2s1
InChIKey: DPDWNGMHHFIEDB-ONEGZZNKSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.34, ALogP 2.66, HBA 5, HBD 1, PSA 68.29, QED 0.69
Compound (SMILES): Nc1nc(Cl)cc(N2CCC(c3cc(-c4ccc(Cl)cc4Cl)[nH]n3)CC2)n1
InChIKey: BTZWXBVFYHOQLI-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 423.74, ALogP 4.79, HBA 5, HBD 2, PSA 83.72, QED 0.59
Compound (SMILES): COc1ccc2nc(NNC(=O)COc3ccccc3)sc2c1
InChIKey: RDAXIHTWERGHHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]
Measurement: Potency = 7911.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 329.38, ALogP 2.83, HBA 6, HBD 2, PSA 72.48, QED 0.68
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CN(CC)CC
InChIKey: MWXLRVWATSVVLI-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.51, ALogP 3.93, HBA 6, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1nc(NC(=O)CSc2nc3cccnc3n2Cc2ccccc2)sc1C
InChIKey: GQZMMUDTOIGKFJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.54, ALogP 4.28, HBA 7, HBD 1, PSA 72.7, QED 0.48
Compound (SMILES): CCCC1CCC(c2ccc(C(=O)NN)cc2)CC1
InChIKey: KSKXPKZQHVNUAS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 260.38, ALogP 3.36, HBA 2, HBD 2, PSA 55.12, QED 0.5
Compound (SMILES): CCCn1c(S)nnc1-c1ccc(F)cc1
InChIKey: SXFNMQLRSAAQCG-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 237.3, ALogP 2.78, HBA 4, HBD 1, PSA 30.71, QED 0.83
Compound (SMILES): CC1(C)Cc2c(c(-c3ccco3)nc3sc4c(NCC5CCCO5)ncnc4c23)CO1
InChIKey: DORNVAFGAGAUGV-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 436.54, ALogP 4.94, HBA 8, HBD 1, PSA 82.3, QED 0.49
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccccc(=O)c2O)cc1C
InChIKey: QIEAHZISEDAALX-MDZDMXLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 280.32, ALogP 3.27, HBA 3, HBD 1, PSA 54.37, QED 0.69
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)N3CCCC3)cc2c1
InChIKey: BWRDKXWIPJPVPK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 273.29, ALogP 2.04, HBA 4, HBD 0, PSA 59.75, QED 0.79
Compound (SMILES): CSc1nc(N)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)c1C#N
InChIKey: GOJAHAYZPGNOMU-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 374.54, ALogP 3.53, HBA 7, HBD 1, PSA 92.66, QED 0.62
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1ccco1
InChIKey: BJDSHDHLPAZHLV-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 239.21, ALogP 1.9, HBA 6, HBD 1, PSA 98.27, QED 0.65
Compound (SMILES): O=C(CCNc1cc(Cl)cc(Cl)c1)c1cccs1
InChIKey: VTBBGYYHFOVPOB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.21, ALogP 4.74, HBA 3, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): Cc1ccccc1N1C(=O)/C(=C/NNC(=O)c2ccccc2O)C(=O)NC1=S
InChIKey: XTYAAXVBWJANMC-JLHYYAGUSA-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 396.43, ALogP 1.27, HBA 6, HBD 4, PSA 110.77, QED 0.27
Compound (SMILES): COc1ccc(C2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC
InChIKey: SIKXHPZTYFSRNR-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 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.41, ALogP 1.84, HBA 7, HBD 2, PSA 115.43, QED 0.68
Compound (SMILES): Cc1c2c(nc3ccccc13)CCC(C(C)(C)C)C2.Cl
InChIKey: IJQCHIBXBHAUER-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.39, ALogP 4.69, HBA 1, HBD 0, PSA 12.89, QED 0.66
Compound (SMILES): COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)n2)cc1
InChIKey: SWAIKWHWHWUUKG-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 505.62, ALogP 4.82, HBA 6, HBD 1, PSA 88.6, QED 0.41
Compound (SMILES): CCCCCCNC(=O)Nc1ccccc1
InChIKey: MRZIEGTYOBOCLG-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Activity Assay: The invention also provide methods for assaying for epoxide hydrolase activity as diagnostic assay to identify individuals at increased risk for hypertension and/or those that would benefit from the therapeutic methods of the invention. Any of a number of standard assays for determining epoxide hydrolase activity can be used. For example, suitable assays are described in Gill, et al., Anal Biochem 131, 273-282 (1983); and Borhan, et al., Analytical Biochemistry 231, 188-200 (1995)). Suitable in vitro assays are described in Zeldin et al. J Biol. Chem. 268:6402-6407 (1993). Suitable in vivo assays are described in Zeldin et al. Arch Biochem Biophys 330:87-96 (1996). Assays for epoxide hydrolase using both putative natural substrates and surrogate substrates have been reviewed (see, Hammock, et al. In: Methods in Enzymology, Volume III, Steroids and Isoprenoids, Part B, (Law, J. H. and H. C. Rilling, eds. 1985), Academic Press, Orlando, Fla., pp. 303-311).
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 220.32, ALogP 3.39, HBA 1, HBD 2, PSA 41.13, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCN(Cc2ccco2)CC1.O=C(O)C(=O)O
InChIKey: IDVOWZHJODSESW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 272.37, ALogP 1.14, HBA 4, HBD 0, PSA 53.76, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)NC2CCCCC2)c(C)c1C
InChIKey: ZMHDADCLQSKBRJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 297.42, ALogP 2.92, HBA 3, HBD 1, PSA 55.4, QED 0.93
Compound (SMILES): COc1ccc(C(CCN(Cc2ccc(OC)c(OC)c2)C(C)=O)c2ccccc2)cc1
InChIKey: FIAIWQVEJJZKHG-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 433.55, ALogP 5.28, HBA 4, HBD 0, PSA 48, QED 0.44
Compound (SMILES): COc1ccc(C(S)=Nc2ccc(C)cc2)cc1
InChIKey: IWVCEMRFDGIEMT-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 257.36, ALogP 4.01, HBA 2, HBD 1, PSA 21.59, QED 0.5
Compound (SMILES): Cc1ccc(-c2noc(C3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)n2)o1
InChIKey: PTYRFSYZSPVQRT-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 431.47, ALogP 2.98, HBA 8, HBD 0, PSA 107.9, QED 0.62
Compound (SMILES): O=C(CN1CCCC1)N1CCCc2ccccc21.O=C(O)C(=O)O
InChIKey: NXCFVHBQVPAQKO-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 244.34, ALogP 2.06, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: PQXXRAIZSOBPNK-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 311.45, ALogP 3.43, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)CC(N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)C2=O)cc1
InChIKey: RJNYCZHBFPJHGN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 448.44, ALogP 3.33, HBA 5, HBD 1, PSA 70.08, QED 0.73
Compound (SMILES): O=C(C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1)N1CCN(Cc2ccccc2)CC1
InChIKey: PQEFSWUTJPGHQA-NEKDWFFYSA-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 = 25059.4 nM (pChEMBL 4.599999904632568)
Descriptors: MW 506.67, ALogP 4.75, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCCC(NC(=O)OC(C)(C)C)C(=O)O)cc1.c1ccc(Nc2ccccc2)cc1
InChIKey: NKYFBWYDDDSUFZ-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 569.72
Compound (SMILES): CCCc1cc(N2CCCC(C(=O)Nc3ccc(OC)cc3OC)C2)n2ncnc2n1
InChIKey: GEJCMSIRBLWCCA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 424.51, ALogP 2.95, HBA 8, HBD 1, PSA 93.88, QED 0.62
Compound (SMILES): Cc1cc(SCC(=O)OCC(=O)NCc2ccco2)c(C)cc1Br
InChIKey: UNTJZQBPXNJVEP-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 412.31, ALogP 3.61, HBA 5, HBD 1, PSA 68.54, QED 0.56
Compound (SMILES): Cn1c(NCc2ccco2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: PVKGBLZKQPRTLM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 434.28, ALogP 2.99, HBA 8, HBD 1, PSA 86.99, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NNC(=S)NC(=O)c2cccs2)cc1
InChIKey: ZBZQCRFWASEUCI-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 1.71, HBA 5, HBD 3, PSA 79.46, QED 0.59
Compound (SMILES): Fc1ccc(CSc2nc3ccccc3[nH]2)c2ccccc12
InChIKey: JJBCKFFBBYTWPU-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.38, ALogP 5.15, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): COc1ccc(-n2nc3cc(C)c(NC(=S)NC(=O)c4ccccc4C)cc3n2)cc1
InChIKey: YMZDAFVPWMAGTO-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 431.52, ALogP 4.17, HBA 6, HBD 2, PSA 81.07, QED 0.47
Compound (SMILES): CCOc1ccc(C(=O)Nc2cc(NC(=O)c3ccc(OCC)c(Cl)c3)cc(C(=O)O)c2)cc1Cl
InChIKey: PAASCJJJLQOAAN-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 517.37, ALogP 5.99, HBA 5, HBD 3, PSA 113.96, QED 0.32
Compound (SMILES): CCSc1nn2c(=O)c3ccccc3nc2s1
InChIKey: ANBICWUKCFLASK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 263.35, ALogP 2.42, HBA 6, HBD 0, PSA 47.26, QED 0.67
Compound (SMILES): Cc1ccc(/C=C2\SC(=S)N(CCCC(=O)NC3CCCC3)C2=O)cc1
InChIKey: GGSCOGVZVMPTFS-LGMDPLHJSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 388.56, ALogP 4.04, HBA 4, HBD 1, PSA 49.41, QED 0.59
Compound (SMILES): C=CCOc1ccccc1CN(C(=O)CCl)c1ccc2c(c1)OCO2
InChIKey: QQPZDSQLEDTJRI-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 359.81, ALogP 3.75, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): Cc1cccc(OCc2nnc(SCC(=O)c3ccccc3)o2)c1
InChIKey: WSEMVFJAFXTDEW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.4, ALogP 3.93, HBA 6, HBD 0, PSA 65.22, QED 0.48