lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc2cc(C)ccc2nc1Cl
InChIKey: ROUFFNHQURXSPM-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.81, ALogP 3.45, HBA 6, HBD 1, PSA 98.23, QED 0.64
Compound (SMILES): CCSc1ncnc2c(C#N)c3n(c12)CCCCC3
InChIKey: NDBXVQAMIDSESR-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 272.38, ALogP 3.14, HBA 5, HBD 0, PSA 54.5, QED 0.62
Compound (SMILES): O=C(CCCOc1ccccc1)N1CCN(c2ccccn2)CC1
InChIKey: UNLWICQMOUCWDM-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.41, ALogP 2.59, HBA 4, HBD 0, PSA 45.67, QED 0.77
Compound (SMILES): O=C(c1cc2c(ccc3ccccc32)oc1=O)N1CCCC1
InChIKey: AWPHLNBSDHHZCL-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 293.32, ALogP 3.18, HBA 3, HBD 0, PSA 50.52, QED 0.51
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1
InChIKey: JGNDUWAOYZTXLC-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 317.82, ALogP 2.58, HBA 5, HBD 1, PSA 61.77, QED 0.87
Compound (SMILES): CN1CCOC(O)=C1N=Nc1cc(Cl)ccc1Cl
InChIKey: HRNGHKNLUYQGPB-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 288.13, ALogP 3.72, HBA 5, HBD 1, PSA 57.42, QED 0.84
Compound (SMILES): COCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)CS2
InChIKey: VFNBZNSQRYGYST-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 295.36, ALogP 1.52, HBA 4, HBD 2, PSA 70.67, QED 0.83
Compound (SMILES): Cc1cccc(C(=O)Nc2scc(CC(C)C)c2C(=O)O)c1
InChIKey: JBMZFEUXARNHIT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 317.41, ALogP 4.21, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)ccc1OCC(=O)N1CCOCC1
InChIKey: GJITXJVHFHYZQC-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 467.55, ALogP 3.62, HBA 7, HBD 1, PSA 89.99, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(N)c(C(=O)N3CCOCC3)sc2=S)cc1
InChIKey: DYGKDHWVWSAGOQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 335.45, ALogP 2.63, HBA 6, HBD 1, PSA 60.49, QED 0.86
Compound (SMILES): CC1CCN(C(=S)c2ccc(-c3ccc(Cl)cc3Cl)o2)CC1
InChIKey: DADSUKDVNXPZJC-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.3, ALogP 5.66, HBA 2, HBD 0, PSA 16.38, QED 0.65
Compound (SMILES): CCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)c(OC)c4)nn23)c1
InChIKey: DWVBTTYQZMGCFA-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 412.47, ALogP 3.94, HBA 9, HBD 0, PSA 80, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1
InChIKey: DGKUOENXHCVUGQ-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 300.75, ALogP 4.08, HBA 2, HBD 2, PSA 54.12, QED 0.77
Compound (SMILES): CCN1CCN(C(S)=Nc2ccc3nc(N4CCN(CC)CC4)cc(C)c3c2)CC1
InChIKey: FGXORRWTASCLIV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 426.63, ALogP 3.24, HBA 5, HBD 1, PSA 38.21, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12
InChIKey: IIGCLALIPYWWSW-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): Cc1cc(NCc2ccccn2)n2ncc(-c3ccc(Cl)cc3)c2n1
InChIKey: HREVLIWZBBVYHV-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 349.83, ALogP 4.37, HBA 5, HBD 1, PSA 55.11, QED 0.59
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C
InChIKey: BOUAFVMSMXSUPJ-BOPFTXTBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.37, ALogP 3.45, HBA 3, HBD 0, PSA 37.6, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3ccc4[nH]c(C)c(C)c4c3)o2)cc1C
InChIKey: KHRCQCJXGLLTAL-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 391.5, ALogP 5.43, HBA 5, HBD 1, PSA 71.78, QED 0.36
Compound (SMILES): Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1
InChIKey: DLVWUTLFCCKHHZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 275.38, ALogP 3.4, HBA 4, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CCCCNC(=O)Nc1c(C)cc(SC#N)cc1C
InChIKey: HRNAJIPDJLBBDC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.39, ALogP 3.8, HBA 3, HBD 2, PSA 64.92, QED 0.49
Compound (SMILES): Fc1ccc(-c2csc(N3CCOCC3)n2)cc1
InChIKey: ZRUYUEXEWVXEDR-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 264.32, ALogP 2.79, HBA 4, HBD 0, PSA 25.36, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(O)c2ccccc23)cc1
InChIKey: MUTNNJPNTPQWDD-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 340.36, ALogP 2.12, HBA 7, HBD 1, PSA 97.45, QED 0.6
Compound (SMILES): Cc1cc(-c2nnc(CCC(=O)N(CC3CCC3)CC3CCCO3)o2)no1
InChIKey: PBTFSPVXGALCDV-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 374.44, ALogP 2.77, HBA 7, HBD 0, PSA 94.49, QED 0.7
Compound (SMILES): Cc1ccccc1N=C(S)NCc1ccc2c(c1)cc(C)n2C
InChIKey: YEDOISUVFHUSFU-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 323.47, ALogP 4.5, HBA 2, HBD 2, PSA 29.32, QED 0.41
Compound (SMILES): CCOC(=O)c1c(NC(=O)CCN2CCOCC2)sc(C)c1-c1ccccc1
InChIKey: CGEQTVNVVCVKDH-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.52, ALogP 3.56, HBA 6, HBD 1, PSA 67.87, QED 0.72
Compound (SMILES): Oc1cc(C(F)(F)F)nc2c(OC(F)(F)F)cccc12
InChIKey: NPILHDIBEBFVPW-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 297.15, ALogP 3.86, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): CCCCc1nc2ccccc2c(=O)n1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: MTEDPTBCPDQRNN-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 444.49, ALogP 3.09, HBA 7, HBD 2, PSA 106.22, QED 0.49
Compound (SMILES): COCC(C)NC(=O)CCSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIKey: OQJSDMAKSROOPT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.46, ALogP 3.8, HBA 6, HBD 1, PSA 73.34, QED 0.48
Compound (SMILES): COc1ccc(N=C(S)Nc2ccccc2SC)c(OC)c1
InChIKey: WBIJZIRNVLZQHN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.47, ALogP 4.46, HBA 4, HBD 2, PSA 42.85, QED 0.37
Compound (SMILES): COc1ccc(-n2ccc(=O)c3c2CCCC3=O)cc1
InChIKey: UVVRHHHXFCSGKN-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 269.3, ALogP 2.37, HBA 4, HBD 0, PSA 48.3, QED 0.84
Compound (SMILES): Cc1ccc(OCC(=O)NNC(=O)C2CCN(c3ncccn3)CC2)cc1
InChIKey: CBPMDNOTZBWQCO-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.43, ALogP 1.23, HBA 6, HBD 2, PSA 96.45, QED 0.77
Compound (SMILES): COc1ccc(C2=NOC(C(=O)NC(C)(C)C)C2)cc1
InChIKey: IJJDCGLLUBKIJR-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 2.1, HBA 4, HBD 1, PSA 59.92, QED 0.92
Compound (SMILES): O=C(COc1ncnc2scc(-c3ccc(F)cc3)c12)NCc1ccco1
InChIKey: WQFGETAPNLWLEY-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 383.4, ALogP 3.79, HBA 6, HBD 1, PSA 77.25, QED 0.55
Compound (SMILES): CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OC(F)(F)O3)c(=O)n2Cc1ccccc1
InChIKey: JNZXGZOKIBQLNK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 483.43, ALogP 2.39, HBA 9, HBD 1, PSA 109.38, QED 0.45
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1ccc(NC(=O)c2ccccc2)cc1
InChIKey: FGMJUWAWERBDNT-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 364.83, ALogP 4.77, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(NCc1ccccc1)c1sc(=S)n2c1[nH]c(=O)c1ccccc12
InChIKey: OACZIVHRPRHJJX-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 = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 367.46, ALogP 3.5, HBA 5, HBD 2, PSA 66.37, QED 0.54
Compound (SMILES): O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)c1ccc(Cl)cc1
InChIKey: PRSRZHIOJVWOHF-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 378.77, ALogP 2.69, HBA 7, HBD 2, PSA 118.77, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Br)c2cccnc12)c1ccc(Cn2cc(Cl)cn2)o1
InChIKey: CPKYQFBAOTXYCM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 431.68, ALogP 4.74, HBA 5, HBD 1, PSA 72.95, QED 0.51
Compound (SMILES): Cc1ccc(C)c(NC(S)=NCc2cccs2)c1
InChIKey: ZDZQDHLTCYWJKY-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.43, ALogP 4.26, HBA 2, HBD 2, PSA 24.39, QED 0.49
Compound (SMILES): CCCCC(=O)NNC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIKey: REUQUUIABNKDOM-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.49, ALogP 3.03, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): Cc1cc(Nc2ccc(Cl)cc2)nc(N)n1
InChIKey: LXQRKCBMOAYRNL-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 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 234.69, ALogP 2.76, HBA 4, HBD 2, PSA 63.83, QED 0.84
Compound (SMILES): O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCOCC2)cc1
InChIKey: JQVICMCQCSVQNU-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 341.37, ALogP 2.68, HBA 5, HBD 1, PSA 84.71, QED 0.67
Compound (SMILES): Cc1noc(C(=O)Nc2sc3c(c2C#N)CCC3)c1Cl
InChIKey: XKXBJYIUXYHTNQ-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 307.76, ALogP 3.31, HBA 5, HBD 1, PSA 78.92, QED 0.92
Compound (SMILES): Cc1ccc(C2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIKey: USLSRIOWUXHWCJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) [Related pubchem assays: 2379 (Screening (NR2E3 agonists, 3X)), 2325 (Summary), 2300 (Screening (NR2E3 agonists, 1X))]
Measurement: IC50 > 39841 nM (pChEMBL 4.400000095367432)
Descriptors: MW 446.5, ALogP 3.65, HBA 6, HBD 1, PSA 83.22, QED 0.58
Compound (SMILES): O=C(CSc1nccn1-c1cccc(Cl)c1)Nc1ccc2c(c1)OCCO2
InChIKey: KOTFIQSBALOYAW-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 401.88, ALogP 4.03, HBA 6, HBD 1, PSA 65.38, QED 0.65
Compound (SMILES): COC(=O)CSc1nc(N)c(C#N)c(CC(C)C)c1C#N
InChIKey: YKBJARVDIRZNAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 304.38, ALogP 1.87, HBA 7, HBD 1, PSA 112.79, QED 0.65
Compound (SMILES): COC(=O)c1cccc(S(=O)(=O)N2CCC(C)CC2)c1
InChIKey: ZOSYKCWTRNDOLF-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 297.38, ALogP 1.89, HBA 4, HBD 0, PSA 63.68, QED 0.8
Compound (SMILES): Cn1nc(C(F)(F)F)c(C(=O)Nc2ccc(F)cc2F)c1Sc1ccc(C(F)(F)F)cc1
InChIKey: JMPXGMYPMGZGOG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 481.37, ALogP 6.14, HBA 4, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): Oc1ccc(C[C@@H]2CN=C(S)N2CCCCC2CCCCC2)cc1
InChIKey: GGUQPJAJDWJTCO-GOSISDBHSA-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 346.54, ALogP 4.66, HBA 3, HBD 2, PSA 35.83, QED 0.56
Compound (SMILES): CCOC(=O)Cc1csc(NC(=S)NC(=O)CC(C)C)n1
InChIKey: LVSDSIAPHDDEGX-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 329.45, ALogP 2.11, HBA 6, HBD 2, PSA 80.32, QED 0.61
Compound (SMILES): O=C(NC1=NCCS1)C1Cc2ccccc2CN1C(=O)c1ccccc1
InChIKey: SOLRIRBZSIOCKE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.46, ALogP 2.47, HBA 4, HBD 1, PSA 61.77, QED 0.89
Compound (SMILES): Cn1c(S)nnc1CCc1ccccc1
InChIKey: KISPWNDSNLAABQ-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 219.31, ALogP 1.89, HBA 4, HBD 1, PSA 30.71, QED 0.8
Compound (SMILES): COC(=O)c1ccc(NC(S)=NC2CCc3ccccc32)cc1
InChIKey: FWRVALXMNQZUCK-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 326.42, ALogP 3.86, HBA 3, HBD 2, PSA 50.69, QED 0.39
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc([N+](=O)[O-])c2nonc12
InChIKey: OQGYGSMIHWVJIQ-UHFFFAOYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: PUBCHEM_BIOASSAY: Fluorescence polarization-based cell-based high throughput dose response assay to identify activators of insulin-degrading enzyme (IDE). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493087, AID493124, AID588681]
Measurement: EC50 > 54710 nM (pChEMBL 4.26200008392334)
Descriptors: MW 300.23, ALogP 2.57, HBA 7, HBD 2, PSA 131.39, QED 0.55
Compound (SMILES): COc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIKey: RASHYQHSIIHPSO-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 420.51, ALogP 2.37, HBA 7, HBD 0, PSA 80.06, QED 0.59
Compound (SMILES): Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3C)c2n1
InChIKey: FFWZAXNEIAUCFL-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 482.39, ALogP 4.43, HBA 5, HBD 1, PSA 88.6, QED 0.56
Compound (SMILES): COCCNc1nc2nonc2nc1N(C)Cc1cccc2cnccc12
InChIKey: PKZLYTVWXWLJMD-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 365.4, ALogP 2.26, HBA 9, HBD 1, PSA 102.09, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1NC(=O)CN(C(=O)c1ccccc1Cl)C1CCCCC1
InChIKey: FCWRKMDUMLXVHN-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 429.9, ALogP 4.97, HBA 4, HBD 1, PSA 92.55, QED 0.52
Compound (SMILES): Cc1cc(O)ccc1C1(c2ccc(O)cc2C)OC(=O)c2ccccc21
InChIKey: DAJCDIIIZOFNEG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.38, ALogP 4.18, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC1CCCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)C1
InChIKey: WWWHUAIJESDEEB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.51, ALogP 3.9, HBA 6, HBD 0, PSA 86.95, QED 0.65
Compound (SMILES): CCn1c(=O)c2c(nc3n2CC(C)CN3CCc2ccccc2)n(C)c1=O
InChIKey: GMOUXONDTOYBTR-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 367.45, ALogP 1.62, HBA 7, HBD 0, PSA 65.06, QED 0.7
Compound (SMILES): CCCN(CC1CC1)C(=S)NC(=O)C1CC1
InChIKey: PALRSKUBJADIAM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 240.37, ALogP 1.92, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): O=C(CSc1nc(C2CC2)nc2ccccc12)Nc1ccc2c(c1)OCCO2
InChIKey: IUJMSEPDMSMYFD-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 393.47, ALogP 4.01, HBA 6, HBD 1, PSA 73.34, QED 0.52
Compound (SMILES): O=C(Nc1nnc(-c2ccccc2Cl)o1)c1nc2ccccc2s1
InChIKey: GBIIBNOFRIZKOG-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.79, ALogP 4.25, HBA 6, HBD 1, PSA 80.91, QED 0.59
Compound (SMILES): N#Cc1cc(C(=O)c2ccccc2OCC(=O)Nc2ccccc2Cl)cn(C2CCCCC2)c1=O
InChIKey: KEAVLNQZLVTVEX-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 489.96, ALogP 5.13, HBA 6, HBD 1, PSA 101.19, QED 0.46
Compound (SMILES): CCN(CC)CCN(C(=O)c1cc2ccccc2cc1OC)c1nc2ccc(F)cc2s1.Cl
InChIKey: VZBKRKDKGOYVCG-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 6979 nM (pChEMBL 5.159999847412109)
Descriptors: MW 451.57, ALogP 5.59, HBA 5, HBD 0, PSA 45.67, QED 0.35
Compound (SMILES): Cc1nnc2sc(SCc3ccc(Cl)cc3)nn2c1=O
InChIKey: CVALHODZKLPIKF-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 = 891250.9 nM (pChEMBL 3.049999952316284)
Descriptors: MW 324.82, ALogP 2.8, HBA 7, HBD 0, PSA 60.15, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)COc2ccccc2C#N)sc2c1CC(C)(C)NC2(C)C
InChIKey: FKOCGWKIXOGBBA-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 = 5945 nM (pChEMBL 5.230000019073486)
Descriptors: MW 441.55, ALogP 3.97, HBA 7, HBD 2, PSA 100.45, QED 0.66
Compound (SMILES): CCN(CC(=O)Nc1cccc(OC)c1)c1ncnc2sc(C)c(C)c12
InChIKey: UXKZDJYXZHUTJS-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  7244.36 nM (pChEMBL 5.139999866485596)
Descriptors: MW 370.48, ALogP 3.78, HBA 6, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): COc1ccc(CCN(/C=C2\Sc3ccccc3C2=O)C(C)=O)cc1OC
InChIKey: BROREELEBJHSBL-MOSHPQCFSA-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 383.47, ALogP 3.92, HBA 5, HBD 0, PSA 55.84, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)C)ccc3O)CC2)cc1
InChIKey: IYJLDWAHRRCHFK-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 388.53, ALogP 3.33, HBA 4, HBD 1, PSA 60.85, QED 0.85
Compound (SMILES): COc1ccc2c(c1)CCc1cc(C(=O)N3CCN(c4ccc(N5CCOCC5)nn4)CC3)sc1-2
InChIKey: ZXBKXTZTKZJRCT-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 491.62, ALogP 3.11, HBA 8, HBD 0, PSA 71.03, QED 0.56
Compound (SMILES): Cc1cccc(C(=O)NC2CSc3ccc(C)cc3C2=O)c1
InChIKey: CZJSUVDDVPIJQA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 311.41, ALogP 3.39, HBA 3, HBD 1, PSA 46.17, QED 0.92
Compound (SMILES): O=[N+]([O-])c1c(NCCCO)cc(N2CCCCCC2)c2nonc12
InChIKey: KYQCHNIFFASDSE-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 335.36, ALogP 2.31, HBA 8, HBD 2, PSA 117.56, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(COc2nc3ccccc3nc2N2CCOCC2)cc1
InChIKey: NYTNFAZPNKYXHY-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 366.38, ALogP 2.95, HBA 7, HBD 0, PSA 90.62, QED 0.51
Compound (SMILES): Clc1cccc(CN2CCc3c([nH]c4ccccc34)C2)c1
InChIKey: YCTIQUBQKOXQHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 296.8, ALogP 4.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): O=C1N=C(NO)S/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: GIHNNNZSHXKXEU-VMPITWQZSA-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 265.25, ALogP 1.54, HBA 6, HBD 2, PSA 104.83, QED 0.48
Compound (SMILES): O=C(O)C(=O)O.O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: GHHVYIWSGPJHJR-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 405.43, ALogP 1.83, HBA 7, HBD 0, PSA 102.22, QED 0.55
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: JMUOVGJNSCBPMA-DEDYPNTBSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.51, ALogP 2.63, HBA 6, HBD 1, PSA 92.78, QED 0.56
Compound (SMILES): Cc1nnc(SC(C)C(=O)NCC2CCCO2)n1-c1ccccc1
InChIKey: KDRDBNITYNWULF-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.46, ALogP 2.35, HBA 6, HBD 1, PSA 69.04, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: LJWAWDPPQNTUBG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 385.45, ALogP 2.5, HBA 5, HBD 1, PSA 88.6, QED 0.7
Compound (SMILES): COc1ccccc1OCCNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIKey: NLLDMLGXSOHBPG-DHZHZOJOSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.35, ALogP 2.81, HBA 5, HBD 1, PSA 90.7, QED 0.34
Compound (SMILES): CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1
InChIKey: HTAZJTJZPZSWBM-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.33, ALogP 2.09, HBA 7, HBD 1, PSA 86.48, QED 0.85
Compound (SMILES): CCCN(C#N)c1nc(NCC)nc(NC(C)C)n1
InChIKey: KICCWINJKBTCLE-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.35, ALogP 1.82, HBA 7, HBD 2, PSA 89.76, QED 0.57
Compound (SMILES): COc1ccc(NC2CS(=O)(=O)CC2NCc2ccco2)cc1
InChIKey: SDKQRZPAUAAOQK-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.41, ALogP 1.66, HBA 6, HBD 2, PSA 80.57, QED 0.83
Compound (SMILES): CCCCC(c1nnnn1CC1CCCO1)N1CCN(c2cc(Cl)ccc2C)CC1.Cl
InChIKey: SSGBYNCBVORKKB-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 433, ALogP 3.87, HBA 7, HBD 0, PSA 59.31, QED 0.63
Compound (SMILES): CCC(=O)Nc1ccc2c(c1)ncn2-c1ccccc1
InChIKey: NPJZMKCENQXXTJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 265.32, ALogP 3.37, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CC(CC1CC(C)(C)OC1=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: YSZDGQFJCSOZLX-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 320.35, ALogP 2.9, HBA 5, HBD 1, PSA 98.54, QED 0.51
Compound (SMILES): Cc1cccc2cc(CN(Cc3cccs3)C3(c4nnnn4C4CCCC4)CCCC3)c(O)nc12
InChIKey: ZURYEFVILLDWMF-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 488.66, ALogP 5.88, HBA 8, HBD 1, PSA 79.96, QED 0.35
Compound (SMILES): COc1cc(NC(=O)CSc2nc3cc(C)ccc3cc2C)c(C(=O)O)cc1OC
InChIKey: KWCXKTAJOYKFNP-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 426.49, ALogP 4.3, HBA 6, HBD 2, PSA 97.75, QED 0.54
Compound (SMILES): CCOc1ccc(N/C=C2/C(=O)N(c3cccc(C)n3)C(=O)c3ccccc32)cc1
InChIKey: MYNYORRGQPEXQB-RCCKNPSSSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.45, ALogP 4.43, HBA 5, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): CCN(CC)CCN/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: QPWOBJKFBRHJSP-QINSGFPZSA-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 344.42, ALogP 1.08, HBA 5, HBD 2, PSA 81.75, QED 0.42