lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(NC(=O)c2ncn(-c3ccccc3)n2)cc1Cl
InChIKey: IZWOVHBJKZBHPF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 328.76, ALogP 3.18, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): Cc1ccc(SCCNC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIKey: KCLMKEIECGCIDX-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.49, ALogP 2.05, HBA 5, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CCOc1ccc(CCNC(=O)Cn2nnc(-c3ccc(C(F)(F)F)cc3)n2)cc1OCC
InChIKey: FMIUSLHUVMYUDV-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 463.46, ALogP 3.52, HBA 7, HBD 1, PSA 91.16, QED 0.49
Compound (SMILES): COCc1cc(C)nc2sc(C(=O)NN)c(-n3cccc3)c12
InChIKey: FFDJBIILJUKIRK-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 316.39, ALogP 2.15, HBA 6, HBD 2, PSA 82.17, QED 0.44
Compound (SMILES): CCOc1ccc(OCC)c(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: XJUPQEXIPOQRIQ-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 503.58, ALogP 3.93, HBA 8, HBD 1, PSA 120.2, QED 0.42
Compound (SMILES): Cc1ccc(NC(=O)c2sc(Cl)nc2C)c(C)c1
InChIKey: CLHNRQXLEZLCLM-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 280.78, ALogP 3.97, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)NCc3ccco3)c2)CC1
InChIKey: PCUNCOIBDCFEGQ-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 489.98, ALogP 3.38, HBA 6, HBD 1, PSA 92.09, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(OC)c3ccccc23)cc1
InChIKey: CGFVAJWBMKHQEV-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): c1ccc(CCN2CCC(N3CCN(c4ccccc4)CC3)CC2)cc1
InChIKey: GLUFGXXRIGUQGS-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 349.52, ALogP 3.52, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): CCN(CC)Cc1nc2ncccn2c1Br
InChIKey: PHKYQGWJEVISOH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 283.17, ALogP 2.33, HBA 4, HBD 0, PSA 33.43, QED 0.86
Compound (SMILES): O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIKey: JTUINJHDTNXECT-IWWXRALLSA-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 516.58, ALogP 6.67, HBA 2, HBD 2, PSA 58.2, QED 0.23
Compound (SMILES): CCOC(=O)C(CC)(CCC(=O)Nc1nncs1)C(=O)OCC
InChIKey: ZQHHMTWIZYKPSO-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.41, ALogP 1.78, HBA 8, HBD 1, PSA 107.48, QED 0.54
Compound (SMILES): Sc1ncnc2scc(-c3ccccc3)c12
InChIKey: LNOFOMVIGAWPSJ-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 244.34, ALogP 3.65, HBA 4, HBD 1, PSA 25.78, QED 0.52
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIKey: RMNKENUONFOHAG-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 440.99, ALogP 3.76, HBA 4, HBD 1, PSA 75.71, QED 0.65
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(C(=O)NC2CCCc3ccccc32)c1
InChIKey: KOMBDUQXYQGGFP-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 358.46, ALogP 2.74, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): COc1ccc(-c2csc(-c3cc4ccccc4oc3=N)n2)cc1
InChIKey: WZPKIPXIOLOHFM-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 334.4, ALogP 4.71, HBA 5, HBD 1, PSA 59.11, QED 0.59
Compound (SMILES): CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc4ncsc4c3)sc2c1.Cl
InChIKey: BVWRXWXOPAKMCL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 410.57, ALogP 4.68, HBA 6, HBD 0, PSA 49.33, QED 0.46
Compound (SMILES): CCOc1cc(CNn2cnnc2S)cc(Cl)c1OCc1ccccc1F
InChIKey: TTWGIMNHGYQWQX-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 408.89, ALogP 4.08, HBA 7, HBD 2, PSA 61.2, QED 0.55
Compound (SMILES): NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIKey: NZIBKHQMEOSPDB-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 328.28, ALogP 0.72, HBA 6, HBD 1, PSA 119.91, QED 0.64
Compound (SMILES): CCC(C)c1ccccc1N1CC(C(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)CC1=O
InChIKey: DPUYAGMWMROKJP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 485.61, ALogP 3.21, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): COc1ccc(CCNC(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1OC
InChIKey: QIHGFVHUQMPFFC-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.41, ALogP 2.82, HBA 4, HBD 2, PSA 80.42, QED 0.76
Compound (SMILES): COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccc([N+](=O)[O-])cc4)C3=O)CC2)c1
InChIKey: SNCCOGPAZNFDAM-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 442.86, ALogP 2.75, HBA 7, HBD 0, PSA 96.23, QED 0.4
Compound (SMILES): COc1ccc(C2CC(=O)Oc3cc(OC)ccc32)cc1
InChIKey: DQCRKCYNKDSRQR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.31, ALogP 3.14, HBA 4, HBD 0, PSA 44.76, QED 0.64
Compound (SMILES): CC1=NN(C(=O)c2ccoc2C)C(O)(C(F)(F)F)C1
InChIKey: OKWJGFXFJHMTCK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.21, ALogP 2.06, HBA 4, HBD 1, PSA 66.04, QED 0.85
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2noc3c2CCCC3)c1
InChIKey: LDDXMZWQIOALNQ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 284.31, ALogP 3.01, HBA 4, HBD 1, PSA 72.2, QED 0.88
Compound (SMILES): COC(=O)c1ccc(Sc2ccc(C)cc2)c(N)c1
InChIKey: DYXXOGCBRPLSFU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 273.36, ALogP 3.52, HBA 4, HBD 1, PSA 52.32, QED 0.69
Compound (SMILES): O=C(NCCc1ccccc1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1
InChIKey: SDFDTRCIMNYHAI-CJLVFECKSA-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 494.35, ALogP 4.49, HBA 4, HBD 2, PSA 101.34, QED 0.27
Compound (SMILES): O=C(C1CCCCC1)N1CCN=C1SCc1cccnc1
InChIKey: JTGNBOHYIOPVNY-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 303.43, ALogP 3.09, HBA 4, HBD 0, PSA 45.56, QED 0.86
Compound (SMILES): COc1cccc(C(c2sc3nc(-c4ccco4)nn3c2O)N2CCC(C)CC2)c1
InChIKey: BOIDSQFTZDIFON-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.53, ALogP 4.59, HBA 8, HBD 1, PSA 76.03, QED 0.51
Compound (SMILES): COc1ccc(OC)c(NC(=O)Cn2cnc3c(oc4ccccc43)c2=O)c1
InChIKey: TZLDJTRCOCJBKG-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 379.37, ALogP 2.8, HBA 7, HBD 1, PSA 95.59, QED 0.57
Compound (SMILES): CCn1c(SCC(=O)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(Cl)cc1
InChIKey: RHGSNPRGFUZIQU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 402.86, ALogP 4.5, HBA 7, HBD 0, PSA 90.92, QED 0.25
Compound (SMILES): O=C(CN1C(=O)c2cccnc2Oc2ccc(Cl)cc21)NC1CCCCCC1
InChIKey: VOGLUVSDDQYCDU-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 399.88, ALogP 4.33, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2[nH]ncc2C(=O)OC)cc1
InChIKey: KHIJHAMNCPRAAJ-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 309.35, ALogP 1.56, HBA 5, HBD 2, PSA 101.15, QED 0.82
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2CCCC(=O)N2CCCC2)cc1
InChIKey: JIWCMHZZVKKFDO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 494.62, ALogP 3.93, HBA 7, HBD 1, PSA 93.53, QED 0.34
Compound (SMILES): NC(=O)C1CCN(CC(=O)c2c[nH]c3ccc(F)cc23)CC1
InChIKey: LHGMBZUSVKNAQF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 303.34, ALogP 1.69, HBA 3, HBD 2, PSA 79.19, QED 0.84
Compound (SMILES): O=C(c1cc(F)c(F)cc1Cl)N1CCCc2ccccc21
InChIKey: GLZFHOGTCIRQTN-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 307.73, ALogP 4.21, HBA 1, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCc1cccc(N2C(=O)CS(=O)(=O)C23C(=O)N(Cc2ccccc2)c2ccc(C)cc23)c1
InChIKey: WQALLDSNSMQOTJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 460.56, ALogP 3.72, HBA 4, HBD 0, PSA 74.76, QED 0.59
Compound (SMILES): CCOC(=O)C(=O)N1CCC(C(=O)OCC)CC1
InChIKey: DLGDHSSWISMKHL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 257.29, ALogP 0.35, HBA 5, HBD 0, PSA 72.91, QED 0.54
Compound (SMILES): O=C(O)C1C2C=CC(O2)C1C(=O)NCc1ccccc1Br
InChIKey: ZFLPDMLARUAPFU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 352.18, ALogP 1.72, HBA 3, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CCOC(=O)CCCCC(=O)c1[nH]c(O)nc1CSc1nc(C)cc(O)n1
InChIKey: VYXKATGJKODPQR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 394.45, ALogP 2.52, HBA 9, HBD 3, PSA 138.29, QED 0.18
Compound (SMILES): CC(C)CCOP(=O)(c1ccc(N(C)C)cc1)C(O)c1ccccn1
InChIKey: BDRVQEMFJKLJAO-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 362.41, ALogP 3.8, HBA 5, HBD 1, PSA 62.66, QED 0.72
Compound (SMILES): O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIKey: CIRWZGGESKUJHD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 477.56, ALogP 2.03, HBA 6, HBD 1, PSA 120.93, QED 0.7
Compound (SMILES): Fc1ccccc1CNc1ccc(Cl)cc1
InChIKey: QCLJXZCWBRKJHD-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 235.69, ALogP 4.09, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(F)cc4)c3c2)cc1
InChIKey: CFLWEGVGTKRSKY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 386.43, ALogP 4.88, HBA 4, HBD 1, PSA 58.12, QED 0.54
Compound (SMILES): O=C(Nc1ccccc1C(=O)NC1CC1)c1ccc([N+](=O)[O-])o1
InChIKey: KXFBRPDFRSUMHL-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 315.29, ALogP 2.33, HBA 5, HBD 2, PSA 114.48, QED 0.65
Compound (SMILES): CCCOC(=O)c1ccc(Oc2c(C)n[nH]c2-c2ccc(O)cc2O)cc1
InChIKey: UZXZPENETHYBIN-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 368.39, ALogP 4.16, HBA 6, HBD 3, PSA 104.67, QED 0.56
Compound (SMILES): CCCCN(C)CCCNC(=O)Cn1c(=O)sc2ccccc21
InChIKey: FOVXFYNKMOHPDL-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.47, ALogP 2.3, HBA 5, HBD 1, PSA 54.34, QED 0.72
Compound (SMILES): Cc1ccc(O)c(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c1
InChIKey: FBRYVVCLVKYXPC-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 423.42, ALogP 4.89, HBA 6, HBD 2, PSA 88.25, QED 0.33
Compound (SMILES): CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)NCC3COc4ccccc4O3)c2)cc1
InChIKey: DQTCCSHHPGMCMH-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 470.52, ALogP 3.76, HBA 5, HBD 2, PSA 93.73, QED 0.55
Compound (SMILES): Cc1ccc(C2CC2C(=O)NN=C(S)Nc2cccc(C)c2)cc1
InChIKey: ZWQAAAAGSDREOQ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 339.46, ALogP 3.84, HBA 2, HBD 3, PSA 53.49, QED 0.34
Compound (SMILES): N#CC(C(=O)NC1CCCCC1)=C1CCCCC1
InChIKey: SCRSKSPJJAAQPD-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 = 28.2 nM (pChEMBL 7.550000190734863)
Descriptors: MW 246.35, ALogP 3.22, HBA 2, HBD 1, PSA 52.89, QED 0.6
Compound (SMILES): Cc1cccc(C2=Nc3c(c(=O)[nH]c(=O)n3-c3ccc(F)cc3)C(C(F)(F)F)(C(F)(F)F)N2)c1
InChIKey: BRBFGWMPLCCHKY-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 486.35, ALogP 3.97, HBA 5, HBD 2, PSA 79.25, QED 0.54
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1
InChIKey: WYBXKZVVTWMPFH-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 353.4, ALogP 3.67, HBA 6, HBD 1, PSA 85.09, QED 0.54
Compound (SMILES): Cc1cc(C)c(C(=O)CSc2nc(C)cc(C)c2C(N)=O)c(C)c1
InChIKey: QWVKCOKZBKCSRU-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 342.46, ALogP 3.7, HBA 4, HBD 1, PSA 73.05, QED 0.66
Compound (SMILES): COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1
InChIKey: GRXRJPXJJFJKST-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 305.29, ALogP 2.44, HBA 5, HBD 0, PSA 72.39, QED 0.68
Compound (SMILES): Cc1nnc(SCC(=O)n2c3c(c4ccccc42)CCCC3)s1
InChIKey: ZQVZONMXPPLIDC-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.48, ALogP 4.11, HBA 6, HBD 0, PSA 47.78, QED 0.67
Compound (SMILES): CSc1nc(-c2ccccc2)nc(C(C)C)n1
InChIKey: ADZBSLTVZNNQJM-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P50591
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in MDA-MB-435 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1624, AID1640]
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.35, ALogP 3.38, HBA 4, HBD 0, PSA 38.67, QED 0.78
Compound (SMILES): Fc1ccc(OCCCCCCN2CCCC2)cc1
InChIKey: NMAPRKAVIGYTDD-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.37, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): O=C(COn1nnc2ccccc21)N1CCN(Cc2ccccc2)CC1
InChIKey: IJAWABMKWCWYTJ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 351.41, ALogP 1.2, HBA 6, HBD 0, PSA 63.49, QED 0.69
Compound (SMILES): O=C(COc1ccc2c(c1)OCO2)Nc1nncs1
InChIKey: HTYHMPWHWPJFSQ-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 279.28, ALogP 1.28, HBA 7, HBD 1, PSA 82.57, QED 0.91
Compound (SMILES): COc1cccc(NC(=O)Cn2nnc(-c3ccccc3N)n2)c1
InChIKey: DQFOANFRJRRJHG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 324.34, ALogP 1.57, HBA 7, HBD 2, PSA 107.95, QED 0.69
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(/C=C/C(=O)O)c2)c(C)c1
InChIKey: MKFZMVNUDTUTER-BQYQJAHWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 345.42, ALogP 3.51, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)CSc2ccc(-c3ccccc3)nn2)cc1
InChIKey: SHZHQFRMKAIPSJ-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 379.49, ALogP 3.6, HBA 5, HBD 1, PSA 64.11, QED 0.61
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc12
InChIKey: QWCRQEPHTAQVKI-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 488.57, ALogP 3.25, HBA 6, HBD 1, PSA 101.49, QED 0.45
Compound (SMILES): CCC(=O)Nc1sc(C(=O)Nc2ccccc2OC)c(C)c1C(=O)OC
InChIKey: HZHAZNRBMCERIH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 376.43, ALogP 3.45, HBA 6, HBD 2, PSA 93.73, QED 0.75
Compound (SMILES): O=C1C(=O)c2ccccc2C(O)=C1c1ccccc1F
InChIKey: YZJONONENOKUIB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.24, ALogP 3.02, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CCOc1ccc(CN(Cc2ccco2)C(c2cccs2)c2nnnn2C(C)(C)C)cc1
InChIKey: XZDFNIDCZGYSMU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 451.6, ALogP 5.27, HBA 8, HBD 0, PSA 69.21, QED 0.35
Compound (SMILES): O=C(c1cc(-c2ccccc2)nc2ccccc12)N1CCC2(CC1)OCCO2
InChIKey: RWTQLBCLTRYZHB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.44, ALogP 3.88, HBA 4, HBD 0, PSA 51.66, QED 0.68
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1)C(=O)Nc1ccccc1F
InChIKey: UZIJVCHJJSDCHH-UFDHTVHMSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 474.49, ALogP 4.59, HBA 6, HBD 1, PSA 108.5, QED 0.28
Compound (SMILES): COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)cc1
InChIKey: AMWSWALKGNCXCX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa opioid receptor (unknown origin) using dynorphin A by DiscoveryRx b-arrestin PathHunter assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 474.57, ALogP 1.99, HBA 8, HBD 1, PSA 84.11, QED 0.39
Compound (SMILES): O=C(CSc1ccccn1)NC1CCCC1
InChIKey: KYZUGNHKPCVGIY-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.34, ALogP 2.23, HBA 3, HBD 1, PSA 41.99, QED 0.82
Compound (SMILES): O=C1C2C3C=CC(C2C(=O)N1C1CCCCC1)C1C(=O)N(C2CCCCC2)C(=O)C31
InChIKey: MCOZDZJHNKOQRG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.51, ALogP 2.67, HBA 4, HBD 0, PSA 74.76, QED 0.52
Compound (SMILES): COc1ccc2[nH]c(C)c(C(=O)CN3CCOCC3)c2c1
InChIKey: LFRSBDOXUPSINQ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 288.35, ALogP 2, HBA 4, HBD 1, PSA 54.56, QED 0.87
Compound (SMILES): CCCN1CCC(NC(=O)CC2C(=O)NCCN2Cc2cccc(OC)c2)CC1
InChIKey: GVESYUSVBFSITR-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.54, ALogP 1.38, HBA 5, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)c(C(=O)NCc2ccccn2)c(C)n1CC
InChIKey: ICVYJFGEDQPWBP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 329.4, ALogP 2.63, HBA 5, HBD 1, PSA 73.22, QED 0.83
Compound (SMILES): CCn1c(S)nnc1CCn1c2ccccc2c2ccccc21
InChIKey: ZVBADQKLRMSUAP-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 322.44, ALogP 3.94, HBA 5, HBD 1, PSA 35.64, QED 0.58
Compound (SMILES): C=C(C)CSc1nc2ccccc2[nH]1
InChIKey: CCMYHMPRLUYWEF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.3, ALogP 3.23, HBA 2, HBD 1, PSA 28.68, QED 0.61
Compound (SMILES): CC(C(=O)Nc1nncs1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIKey: IEUCLRGZMXPIAP-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 318.36, ALogP 0.67, HBA 6, HBD 1, PSA 92.26, QED 0.65
Compound (SMILES): Cc1ccc(S(=O)(=O)CCC(=O)c2ccc(O)cc2O)cc1
InChIKey: PWZUZESHLMHRJI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 320.37, ALogP 2.45, HBA 5, HBD 2, PSA 91.67, QED 0.83
Compound (SMILES): COc1cccc(C(=O)NCCSc2c(C)[nH]c3ccccc23)c1OC
InChIKey: UZOVOEGVIFSBKP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 370.47, ALogP 4.02, HBA 4, HBD 2, PSA 63.35, QED 0.49
Compound (SMILES): COc1ccc2cc3cc(C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)sc3nc2c1Cl
InChIKey: XVQUHWUICNWBBJ-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 479.99, ALogP 5.28, HBA 6, HBD 0, PSA 62.74, QED 0.37
Compound (SMILES): COc1cccc(Nc2nc(C)nc3c2oc2ccccc23)c1
InChIKey: UVRHUKFDGQSOQW-UHFFFAOYSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 17010 nM (pChEMBL 4.769999980926514)
Descriptors: MW 305.34, ALogP 4.44, HBA 5, HBD 1, PSA 60.18, QED 0.61
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)N(C)C)cc2)cc1
InChIKey: RRHUDFOAHDZFEF-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 384.48, ALogP 1.98, HBA 5, HBD 0, PSA 83.99, QED 0.76
Compound (SMILES): CSc1nc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1
InChIKey: OKGNUWGOCBGENV-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 310.3, ALogP 3.53, HBA 5, HBD 0, PSA 43.08, QED 0.68
Compound (SMILES): CCCCOc1ccc(C2C(C(=O)c3ccc4c(c3)CC(C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC
InChIKey: ZFARADKYOKIZTL-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 564.68, ALogP 4.5, HBA 8, HBD 1, PSA 97.77, QED 0.3
Compound (SMILES): Cc1cc(NC(=O)Cc2c(F)cccc2Cl)no1
InChIKey: FLFXWNMZULLZNC-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 268.68, ALogP 2.96, HBA 3, HBD 1, PSA 55.13, QED 0.93
Compound (SMILES): COC(=O)[C@]1(S(=O)(=O)c2ccccc2)C[C@@H]2ON=C(c3ccc(OC)cc3)[C@@H]2C1
InChIKey: BREUVXLBFOOIOW-LVCYWYKZSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 415.47, ALogP 2.59, HBA 7, HBD 0, PSA 91.26, QED 0.7
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)c2cc([N+](=O)[O-])cc(I)c2NCCC[C@@H](C(N)=O)NC1=O
InChIKey: LCPYKLPYQKGXDN-JYJNAYRXSA-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 629.41, ALogP -0.27, HBA 8, HBD 5, PSA 219.86, QED 0.17
Compound (SMILES): Cl.OC(CNCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIKey: RQZPUYRHVMGJKA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 296.2, ALogP 3.82, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): COC(=O)CCCC(=O)N1CCCC(C(=O)c2ccccc2SC)C1
InChIKey: OXLXHXWISWLDJJ-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 363.48, ALogP 3.17, HBA 5, HBD 0, PSA 63.68, QED 0.42
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc3c(c2)N(C)C(=O)CC(=O)N3C)CC1
InChIKey: RRXZDANJJIAJKX-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 365.46, ALogP 1.44, HBA 4, HBD 0, PSA 78, QED 0.74
Compound (SMILES): O=C(NC(NCC1CCCO1)C(Cl)(Cl)Cl)c1cccc2ccccc12
InChIKey: PDGDBECHNOBEQM-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 401.72, ALogP 4.03, HBA 3, HBD 2, PSA 50.36, QED 0.59