lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)N1CCNC(=O)C1CC(=O)Nc1ccc(F)cc1
InChIKey: XCFNQDHLCHKFQW-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 426.49, ALogP 3.48, HBA 3, HBD 3, PSA 90.54, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(c2cc(C)c(C(C)=O)cc2F)CC1
InChIKey: CARWMPOXCAWJQA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 308.35, ALogP 2.62, HBA 4, HBD 0, PSA 49.85, QED 0.81
Compound (SMILES): Cc1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
InChIKey: WXIGPQBAUPTCDK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 320.35, ALogP 2.82, HBA 4, HBD 2, PSA 71.33, QED 0.76
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3cccs3)SC2)cc1
InChIKey: NBRZBWWDYQGACM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 332.84, ALogP 4.02, HBA 6, HBD 0, PSA 43.07, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)CSc2n[nH]c(-c3cccnc3)n2)c1
InChIKey: LYXBKBAYUQZIMH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 325.4, ALogP 2.91, HBA 5, HBD 2, PSA 83.56, QED 0.7
Compound (SMILES): CS(=O)(=O)NN1C(=O)c2ccccc2NC12CCCC2
InChIKey: USSQWYAMYGENEB-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 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.36, ALogP 1.29, HBA 4, HBD 2, PSA 78.51, QED 0.86
Compound (SMILES): COc1ccc(NC(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1OC
InChIKey: DTIZMAODCLGTMG-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 398.42, ALogP 2.63, HBA 6, HBD 1, PSA 94.17, QED 0.72
Compound (SMILES): Cc1ccc(CSCc2ccc(C(=O)NCCc3ccc(Cl)cc3)o2)cc1
InChIKey: QLARHKDMYITKJV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 399.94, ALogP 5.65, HBA 3, HBD 1, PSA 42.24, QED 0.53
Compound (SMILES): COc1ccc([C@@H](C)c2cc3c(cc2O)OCO3)cc1
InChIKey: QMDPKFZRXHOXTD-SNVBAGLBSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 272.3, ALogP 3.28, HBA 4, HBD 1, PSA 47.92, QED 0.93
Compound (SMILES): COc1ccc(-c2ccc(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)n2)cc1
InChIKey: FTXXUFKXNVIZDX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.36, ALogP 3.58, HBA 5, HBD 1, PSA 73.22, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(-c3ccc4c(c3)NC(=O)CO4)nc3c2COc2ccc(C)cc2-3)cc1
InChIKey: DVPPNCKZIRZSCK-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.49, ALogP 5.62, HBA 5, HBD 1, PSA 69.68, QED 0.44
Compound (SMILES): Cc1cc2cc(CN=C(S)Nc3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: NSKFMJGVNSICFM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 379.41, ALogP 5.27, HBA 2, HBD 3, PSA 49.41, QED 0.33
Compound (SMILES): C=CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21
InChIKey: HDDSAOUFKJPATJ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 324.34, ALogP 1.93, HBA 5, HBD 0, PSA 67.4, QED 0.41
Compound (SMILES): CC(C)c1nc(SCc2c(F)cccc2Cl)c2c(=O)n(C)c(=O)n(C)c2n1
InChIKey: TVFGXHKMCBYKET-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 408.89, ALogP 3.24, HBA 7, HBD 0, PSA 69.78, QED 0.49
Compound (SMILES): COc1ccccc1Oc1ccccc1C(=O)O
InChIKey: LFWIIPSSDWXVJZ-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 244.25, ALogP 3.19, HBA 3, HBD 1, PSA 55.76, QED 0.9
Compound (SMILES): O=[N+]([O-])c1ccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1
InChIKey: YNGMVELRQFTZOA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.58, ALogP 4.57, HBA 10, HBD 1, PSA 113.18, QED 0.25
Compound (SMILES): COc1cc(C(=O)Nc2nnc(C(C)(C)C)s2)c([N+](=O)[O-])cc1OC
InChIKey: MAOFJPRJDOTDDE-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.4, ALogP 3.01, HBA 8, HBD 1, PSA 116.48, QED 0.64
Compound (SMILES): O=S(=O)(NCc1ccco1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIKey: OSQYMKOYUIIFFA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.45, ALogP 1.54, HBA 5, HBD 1, PSA 96.69, QED 0.83
Compound (SMILES): CCC(=O)NC(Nc1sc2c(c1C(=O)OC)CCC2)C(Cl)(Cl)Cl
InChIKey: PMIZCUVHXLDFAL-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 399.73, ALogP 3.66, HBA 5, HBD 2, PSA 67.43, QED 0.45
Compound (SMILES): CC(C)Nc1nc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIKey: NXOIEIFVSLYUNR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.83, ALogP 4.55, HBA 5, HBD 1, PSA 74.49, QED 0.75
Compound (SMILES): COc1ccc(Br)cc1CN(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1OC
InChIKey: IUUGILJCQVHQHU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 438.28, ALogP 3.45, HBA 6, HBD 1, PSA 93.94, QED 0.5
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)Nc1ccc2c(c1)OCCO2
InChIKey: UNHAAJJVEZHHIF-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.5, ALogP 4.09, HBA 8, HBD 1, PSA 91.41, QED 0.43
Compound (SMILES): O=C(c1ccc(C[S+]([O-])Cc2ccc(Cl)cc2)o1)N1CCN(c2ccccn2)CC1
InChIKey: FDOAHBFLMPROTD-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 443.96, ALogP 3.74, HBA 5, HBD 0, PSA 72.64, QED 0.54
Compound (SMILES): O=C(Nc1nc(N2C(=O)c3ccccc3C2=O)n(-c2ccccc2)n1)c1ccccc1
InChIKey: CUAZZICGXJKTOO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 409.41, ALogP 3.32, HBA 6, HBD 1, PSA 97.19, QED 0.52
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.I.[I-]
InChIKey: NNVBWSUAQNYTGZ-FJSYBICCSA-M
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 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): COc1cccc(C(C(=O)NCc2ccco2)N(Cc2ccco2)C(=O)Cn2nnc3ccccc32)c1
InChIKey: GROOCDCQBXOOCH-UHFFFAOYSA-N
Target: 3C-like protease (SINGLE PROTEIN), Infectious bronchitis virus
UniProt: Q3Y5H1
Assay: PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)]
Measurement: IC50 = 7755 nM (pChEMBL 5.110000133514404)
Descriptors: MW 499.53, ALogP 3.71, HBA 8, HBD 1, PSA 115.63, QED 0.31
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc([S+]([O-])c2ccccc2)cc1
InChIKey: UWBIWRHHQPOMFM-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 299.4, ALogP 3.11, HBA 3, HBD 0, PSA 43.37, QED 0.48
Compound (SMILES): Cc1cccc(NC(=O)CSc2cccc3cccnc23)c1C
InChIKey: BRCCYPFQOAWJMO-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 322.43, ALogP 4.58, HBA 3, HBD 1, PSA 41.99, QED 0.71
Compound (SMILES): Cc1cc(SCCOc2ccc(Br)cc2)nc(N)n1
InChIKey: FVDRIFMLCPJCLL-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 340.25, ALogP 3.3, HBA 5, HBD 1, PSA 61.03, QED 0.51
Compound (SMILES): O=C(/C=C/c1c[nH]c2ccccc12)c1cccc2ccccc12
InChIKey: WFJBXBKHSXDGIH-OUKQBFOZSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 297.36, ALogP 5.22, HBA 1, HBD 1, PSA 32.86, QED 0.41
Compound (SMILES): COc1ccc(CCC(C)N2CCc3ccccc3C2)cc1
InChIKey: VDYGGVFOPQAMIV-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.43, ALogP 4.07, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(CSc1nnnn1-c1ccccc1)N1N=CCC1c1ccccc1
InChIKey: AZYSIQBDJWJYDD-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 364.43, ALogP 2.71, HBA 7, HBD 0, PSA 76.27, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1
InChIKey: WKQUCHVYUYXFCT-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 406.57, ALogP 4.03, HBA 4, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)C1COc2ccccc2C1
InChIKey: LTFOVXRILJWKOO-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 376.25, ALogP 3.33, HBA 3, HBD 1, PSA 47.56, QED 0.89
Compound (SMILES): COc1ccccc1OCc1ccc(C(=O)c2ccccc2)cc1
InChIKey: IOKHXSSZVIMWHU-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 318.37, ALogP 4.51, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): O=C(NCc1ccncc1)C1=NN(c2ccccc2)C(=O)CC1
InChIKey: HQWDSISGUIZPQS-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 308.34, ALogP 1.88, HBA 4, HBD 1, PSA 74.66, QED 0.94
Compound (SMILES): CC(=O)Nc1cccc(-c2nnc(SCC(=O)c3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: GYAGXPCGGVXTGT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 398.4, ALogP 3.58, HBA 8, HBD 1, PSA 128.23, QED 0.28
Compound (SMILES): CSc1ncccc1C(=O)OCc1ccccc1
InChIKey: YSBIZTXPVGEISV-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.33, ALogP 3.16, HBA 4, HBD 0, PSA 39.19, QED 0.62
Compound (SMILES): COc1ccnc(Oc2cccc(C(F)(F)F)c2)c1C(=O)N=CNOCc1ccccc1F
InChIKey: QNAXQVXAZRZLFX-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 463.39, ALogP 4.93, HBA 5, HBD 1, PSA 82.04, QED 0.17
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(C(=O)NCC(c3ccco3)N3CCCC3)cc2)cc1
InChIKey: XXENSZMQVNSGRB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 483.59, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): c1cncc(C2Nc3cccc4cccc(c34)N2)c1
InChIKey: ZUOLBTXPELTJQQ-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 247.3, ALogP 3.77, HBA 3, HBD 2, PSA 36.95, QED 0.69
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)n2)cc1
InChIKey: OAAWYHNDKYNKKS-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 379.42, ALogP 3.37, HBA 7, HBD 0, PSA 88.54, QED 0.51
Compound (SMILES): CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CSc2nncn2C)c1
InChIKey: JWJVKMPEUZIMKJ-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 417.52, ALogP 2.37, HBA 7, HBD 1, PSA 97.19, QED 0.59
Compound (SMILES): O=C(O)/C=C/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)cc1
InChIKey: PFXDZDSBUXSGOM-VGOFMYFVSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.45, ALogP 3.98, HBA 4, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): CCN1C(NCCc2c[nH]c3ccccc23)=N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C
InChIKey: ZMJWBXJXYUSYAW-ZQMYSKGWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.54, ALogP 3.91, HBA 5, HBD 2, PSA 69.72, QED 0.6
Compound (SMILES): Clc1ccc(OCCOCCNCc2ccccc2)cc1Cl.O=C(O)C(=O)O
InChIKey: YPVMPWYGCXLPRY-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.25, ALogP 4.18, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): COc1cc(C(=S)N2CCCCC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIKey: QEZXOGDOQMYTRF-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 418.95, ALogP 4.53, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): O=C(NCc1ccco1)C(c1ccccc1)N(C(=O)Cc1cccs1)c1cccnc1
InChIKey: UALOKJUKQXNPDQ-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 431.52, ALogP 4.37, HBA 5, HBD 1, PSA 75.44, QED 0.45
Compound (SMILES): CCc1cccc(C)c1NC(=O)c1nc2ccccc2nc1N1CCCCC1
InChIKey: GXMKSYLGCXUWTM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.49, ALogP 4.74, HBA 4, HBD 1, PSA 58.12, QED 0.72
Compound (SMILES): CCSc1nnc(NC(=O)CSc2nccn2-c2cccc(C)c2C)s1
InChIKey: NKIHTEPUCLAHOS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.57, ALogP 4.18, HBA 8, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CCCOc1ccc(OCCCCNC(C)CC)cc1.O=C(O)C(=O)O
InChIKey: XCHASPZZGLFDDU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 279.42, ALogP 4.02, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccccc1F)c1ccc(-n2nncc2-c2ccco2)cc1
InChIKey: XLANQEYCPLZYNW-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 391.36, ALogP 3.71, HBA 7, HBD 0, PSA 87.22, QED 0.37
Compound (SMILES): Cl.OC(COc1ccc2c(c1)OCO2)CN1CCN(c2ccccc2)CC1
InChIKey: UKFOKNKPKQBVFI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 356.42, ALogP 1.98, HBA 6, HBD 1, PSA 54.4, QED 0.85
Compound (SMILES): Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(F)cc1
InChIKey: XCXGYUOWDFHGQS-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 336.28, ALogP 1.81, HBA 7, HBD 1, PSA 116.36, QED 0.66
Compound (SMILES): Fc1ccc(-c2nc3c(-c4ccccc4)cnn3cc2CCN2CCOCC2)cc1
InChIKey: FTIKQUKAOLGUET-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 402.47, ALogP 4.08, HBA 5, HBD 0, PSA 42.66, QED 0.5
Compound (SMILES): CCn1c(SCC(=O)Nc2cccc(F)c2)nc2c(c1=O)SC(C)C2
InChIKey: LJQUKPJBSAMSTP-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 379.48, ALogP 3.17, HBA 6, HBD 1, PSA 63.99, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br
InChIKey: HJXIEUHAFFZILG-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 416.32, ALogP 4.22, HBA 3, HBD 2, PSA 71.09, QED 0.78
Compound (SMILES): COc1ccc(CCNC(=O)c2ccccc2NS(=O)(=O)c2cc(C(=O)O)ccc2OC)cc1
InChIKey: WALKFJMRYFZREB-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.53, ALogP 3.18, HBA 6, HBD 3, PSA 131.03, QED 0.4
Compound (SMILES): COCCCNC(=O)c1sc2ncn(CC(=O)Nc3ccc(C)c(Cl)c3)c(=O)c2c1C
InChIKey: ZPHLGOUKIRYUMV-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 462.96, ALogP 3.13, HBA 7, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCOc1ccccc1N=C(S)N1CCN(c2cccc(OC)c2)CC1
InChIKey: SSXYGIXCPUUPBT-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 371.51, ALogP 3.83, HBA 4, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): CC1(C)N(O)CC(c2cccs2)=[N+]1[O-]
InChIKey: BMUZILCLJSNCEM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 212.27, ALogP 1.49, HBA 4, HBD 1, PSA 49.54, QED 0.57
Compound (SMILES): Cc1ccc2nc(C)c3c(c2c1)N(c1ccc(F)cc1)CC3
InChIKey: LLFXNQZAIBQTEX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 292.36, ALogP 4.68, HBA 2, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): CCc1cc(CNC(=O)CCc2nnc(CCCc3ccccc3)o2)on1
InChIKey: ZAMPGBUOYPFEPA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.44, ALogP 3.04, HBA 6, HBD 1, PSA 94.05, QED 0.59
Compound (SMILES): CCOC(=O)C1=C(CSCC(=O)OC)NC(=O)NC1c1cc(C)ccc1C
InChIKey: GCKQWWMFAYUGEH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.48, ALogP 2.38, HBA 6, HBD 2, PSA 93.73, QED 0.69
Compound (SMILES): CCCC.CCCCCCCC.CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](NC(=O)CCCCCCCCCCCCC)OC
InChIKey: LHZSSYKVLGYMJA-VURFMDBYSA-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 710.27
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N2CCOCC2)cc1
InChIKey: UCVMDVRIIAHPGK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 275.39, ALogP 2.85, HBA 2, HBD 0, PSA 29.54, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)NCCOc2cccc3cccnc23)cc1OC
InChIKey: PULFLZDUARFSKN-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 388.45, ALogP 2.61, HBA 6, HBD 1, PSA 86.75, QED 0.6
Compound (SMILES): CC(C)(C)c1ccc(OC(=O)CN2C(=O)C3C4CCC(C4)C3C2=O)cc1
InChIKey: ZLZMHNGIPXOUOI-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 355.43, ALogP 2.92, HBA 4, HBD 0, PSA 63.68, QED 0.48
Compound (SMILES): COc1ccc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc1CN1CCOCC1
InChIKey: WAMSNMCYMQEZLN-HWKANZROSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 395.54, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CC(C)N(CCCNC(=O)c1ccc(CS(=O)(=O)c2c(Cl)cccc2Cl)o1)Cc1ccccc1
InChIKey: DRCMYZLZFBNQRO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 523.48, ALogP 5.59, HBA 5, HBD 1, PSA 79.62, QED 0.33
Compound (SMILES): Cc1n[nH]c(SCC(=O)N2CCCC2)c1[N+](=O)[O-]
InChIKey: XZPGAKQLKPVQGL-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.31, ALogP 1.34, HBA 5, HBD 1, PSA 92.13, QED 0.51
Compound (SMILES): CCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC
InChIKey: HZFOHQYFPXKRAS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.4, ALogP 1.73, HBA 6, HBD 1, PSA 72.68, QED 0.65
Compound (SMILES): Cc1ccc(C(=O)Nc2ncccc2O)o1
InChIKey: QKOWCYNDVVPWMY-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 218.21, ALogP 1.94, HBA 4, HBD 2, PSA 75.36, QED 0.81
Compound (SMILES): COc1cc(S(=O)(=O)N2CCOCC2)ccc1NC(=O)CSc1nnc(O)nc1O
InChIKey: ZMQKPSWOHMTXNU-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 457.49, ALogP 0.04, HBA 11, HBD 3, PSA 164.07, QED 0.48
Compound (SMILES): CSc1ccccc1NC(=O)c1cc(C)on1
InChIKey: HSUMTEXRZRJVAY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 248.31, ALogP 2.96, HBA 4, HBD 1, PSA 55.13, QED 0.85
Compound (SMILES): CCn1c(=O)cc(SCC(=O)Nc2cccc(SC)c2)c2ccccc21
InChIKey: QTCCUMCXIZSQAG-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.53, ALogP 4.47, HBA 5, HBD 1, PSA 51.1, QED 0.64
Compound (SMILES): COc1cccc(CNC(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)c1
InChIKey: RYDRNMJELHVRHO-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 369.45, ALogP 2.65, HBA 6, HBD 1, PSA 73.22, QED 0.77
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)c(C)c1
InChIKey: NQISPVYNZZGYMN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 345.42, ALogP 2.29, HBA 5, HBD 1, PSA 73.1, QED 0.79
Compound (SMILES): COc1ccccc1N1C(S)=NC2CS(=O)(=O)CC21
InChIKey: LPXQGRLCRCZNNA-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 298.39, ALogP 0.97, HBA 5, HBD 1, PSA 58.97, QED 0.83
Compound (SMILES): C/C=C/CC#N
InChIKey: UVKXJAUUKPDDNW-NSCUHMNNSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 81.12, ALogP 1.48, HBA 1, HBD 0, PSA 23.79, QED 0.44
Compound (SMILES): O=C(NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)c1csc(N2CCOCC2)n1
InChIKey: ZAPRJFNPGOEDBB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69502 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 493.98, ALogP 3.92, HBA 7, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): Cc1sc2ncnc(NC(C)C(=O)O)c2c1C
InChIKey: LNPUNNQQEDZGFY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.31, ALogP 2.19, HBA 5, HBD 2, PSA 75.11, QED 0.87
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc3oc(SC)nc3c2)cc1
InChIKey: IBHVCRNQOHEHAB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 350.42, ALogP 3.36, HBA 6, HBD 1, PSA 81.43, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: MIBWHDUYZKKVSU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.41, ALogP 1.69, HBA 6, HBD 1, PSA 84.25, QED 0.83
Compound (SMILES): O=C(COc1cccc(OC(F)F)c1)Nc1ccc(SC(F)F)cc1
InChIKey: JHOSNTGNDJZAFH-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.34, ALogP 4.62, HBA 4, HBD 1, PSA 47.56, QED 0.54
Compound (SMILES): c1ccc(NC(=NCc2ccco2)c2ccccc2)cc1
InChIKey: CVVDBZNYLIDZDR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 276.34, ALogP 4.34, HBA 2, HBD 1, PSA 37.53, QED 0.57
Compound (SMILES): CCOC(=O)Cc1csc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)n1
InChIKey: IOZRPKFNSXUGKH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.42, ALogP 2.06, HBA 8, HBD 2, PSA 110.52, QED 0.65
Compound (SMILES): CCCCCCCCCCNC(=O)C(=O)Nc1ccccn1
InChIKey: FIXUWYIAHRZSKG-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 305.42, ALogP 3.28, HBA 3, HBD 2, PSA 71.09, QED 0.51