lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIKey: KIIVFWSIMRWBKW-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.59, ALogP 4.22, HBA 3, HBD 0, PSA 35.53, QED 0.6
Compound (SMILES): CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(OC)cc1
InChIKey: LSOFTPHRGHTPLL-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 400.46, ALogP 2.8, HBA 8, HBD 1, PSA 99.25, QED 0.44
Compound (SMILES): Cc1ccc(CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)n2CC(C)C)cc1
InChIKey: XOHDBTHGCAJFHY-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 486.66, ALogP 4.22, HBA 7, HBD 0, PSA 77.32, QED 0.44
Compound (SMILES): O=C(CSc1ccccc1)Nc1ccccc1C(=O)O
InChIKey: JCYWXSAPTRGDJO-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 287.34, ALogP 3.12, HBA 3, HBD 2, PSA 66.4, QED 0.83
Compound (SMILES): CC(Sc1ncnc2c1cnn2-c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1
InChIKey: HBICXIXYADWANP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 460.56, ALogP 3.77, HBA 8, HBD 1, PSA 85.17, QED 0.35
Compound (SMILES): CN(C)CCCNC(=O)CCc1ncc(C(F)(F)F)cc1Cl
InChIKey: LEZLQQSFTPGLDV-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 337.77, ALogP 2.75, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): Cc1cc(/C=C\c2ccccc2)nc2ccccc12
InChIKey: MPMZSHBASKBPKF-QXMHVHEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 245.32, ALogP 4.71, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): c1ccc(CCC2CCCCN2Cc2nc(-c3ccc4c(c3)OCO4)no2)nc1
InChIKey: QAIXIJHESMQMSJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 392.46, ALogP 3.85, HBA 7, HBD 0, PSA 73.51, QED 0.63
Compound (SMILES): CC(C)NC(=O)c1ccc(C(C)C)cc1
InChIKey: QWXBVRRUKZHDQL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 205.3, ALogP 2.95, HBA 1, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1cccc(/C=C/C(=O)OCC(=O)NCCc2ccccc2)c1
InChIKey: FIMABKIZDJJURI-ZHACJKMWSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 339.39, ALogP 2.61, HBA 4, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): COc1ccc(/C=C2\SC(N3CCc4ccccc4C3)=NC2=O)cc1
InChIKey: OPGZNFXYCJZVTR-PDGQHHTCSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.44, ALogP 3.72, HBA 4, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): CC(=O)c1ccc(NC(=O)CSc2nc(C3CCCC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: QMQDMURYJVNXJR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.55, ALogP 2.62, HBA 9, HBD 1, PSA 115.95, QED 0.34
Compound (SMILES): CCc1ccc(CNC(=O)C2CCCN(c3nnc(C)c4c(C)n(-c5ccc(OC)cc5)nc34)C2)cc1
InChIKey: QLYTYCIVPKHQRB-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 498.63, ALogP 4.54, HBA 7, HBD 1, PSA 85.17, QED 0.4
Compound (SMILES): Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21
InChIKey: OSXHKFVQWBRTLX-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.3, ALogP 3.51, HBA 5, HBD 2, PSA 87.18, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC(=O)CN3CCSCC3)c12
InChIKey: PFTWVLPQHVIVLV-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 405.52, ALogP 2.66, HBA 7, HBD 1, PSA 72.8, QED 0.75
Compound (SMILES): CC(=O)NCCc1nc2ccccc2n1Cc1cc(C)ccc1C
InChIKey: AWLGPBLNFTVZGM-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 321.42, ALogP 3.38, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): Cc1cccc(CN2CCN(Cc3cccc(-n4cccn4)c3)CC2CCO)n1
InChIKey: MWXLUUYSRIAFMQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 391.52, ALogP 2.64, HBA 6, HBD 1, PSA 57.42, QED 0.67
Compound (SMILES): COC(=O)C(C(=O)NCC1CCCO1)C1CCCCCC1
InChIKey: WTYGNUCWHPHZDO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of LYP via a fluorescence intensity assay using pCAP substrate. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135]
Measurement: IC50 > 79400 nM (pChEMBL 4.099999904632568)
Descriptors: MW 297.39, ALogP 2.04, HBA 4, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): COCCN1Cc2cccc(C(=O)Nc3ccc(Cl)cc3Cl)c2C1=O
InChIKey: VROFVOFGJIYIQQ-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 379.24, ALogP 3.85, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): Cc1oc(-c2ccc(Cl)cc2)nc1C[S+]([O-])CC(=O)NCc1ccc(Cl)cc1
InChIKey: QXDIFPHJXXCPKV-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 437.35, ALogP 4.52, HBA 4, HBD 1, PSA 78.19, QED 0.55
Compound (SMILES): COCCN1CCCC(CNCc2cn(C)nc2-c2ccc(Oc3ccccc3)cc2)C1
InChIKey: LCRFBQZLFWFDCF-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 434.58, ALogP 4.33, HBA 6, HBD 1, PSA 51.55, QED 0.51
Compound (SMILES): O=C(NNC(=S)NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1Cl
InChIKey: GWDIGPDYYXVEDK-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 378.8, ALogP 2.2, HBA 5, HBD 3, PSA 113.37, QED 0.43
Compound (SMILES): COC(=O)c1sccc1NC(=O)c1cc(OC)cc(OC)c1
InChIKey: JOIOPUBJYGNPEK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.35, ALogP 2.8, HBA 6, HBD 1, PSA 73.86, QED 0.86
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4ccc(F)cc4)C(=O)N23)c1
InChIKey: RVJVAABZPYQYPQ-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 575.62, ALogP 3.88, HBA 8, HBD 2, PSA 121.69, QED 0.4
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)NCCN3CCCCC3C)cc2s1
InChIKey: UIIZPYOEMZQREE-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 410.57, ALogP 1.87, HBA 6, HBD 2, PSA 91.4, QED 0.73
Compound (SMILES): O=C(NN=C1CCN(Cc2ccccc2)CC1)c1cc(Br)ccc1O
InChIKey: KJOFDNKPJXWZKN-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 402.29, ALogP 3.54, HBA 4, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): O=c1c2ccccc2nc(SCc2nc3ccccc3s2)n1Cc1ccco1
InChIKey: ZPAWMCWHHWARRS-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 405.5, ALogP 4.94, HBA 7, HBD 0, PSA 60.92, QED 0.31
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])s1)NCc1ccccc1
InChIKey: VIEYFPWEDRGBIV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 320.33, ALogP 2.13, HBA 6, HBD 1, PSA 98.54, QED 0.5
Compound (SMILES): Nc1cccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)c1
InChIKey: JNIKBIGFLOGBCG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.69, ALogP 4.26, HBA 3, HBD 1, PSA 43.32, QED 0.68
Compound (SMILES): CC(=O)Nc1ccc(OCC(O)Cn2c3ccccc3c3ccccc32)c(C)c1
InChIKey: LSTQCMQSBHWXKZ-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 388.47, ALogP 4.5, HBA 4, HBD 2, PSA 63.49, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: MFJDAIPRGRZEBQ-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 349.36, ALogP 4.06, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COCc1nnc(NC(=O)C2CC(=O)N(C3CCCC3)C2)s1
InChIKey: XTRPJXMDZNKFGH-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 324.41, ALogP 1.41, HBA 6, HBD 1, PSA 84.42, QED 0.89
Compound (SMILES): Cc1nn(CC(=O)Nc2ccccn2)c(=O)c2ccccc12
InChIKey: QKNNREXRHLTDJI-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 294.31, ALogP 1.74, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): CCc1ccc(Nc2n[n+](-c3ccccc3)c(-c3cccc(Cl)c3Cl)s2)cc1.[Cl-]
InChIKey: UUAMKFJKPSUFTQ-UHFFFAOYSA-M
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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 427.38, ALogP 6.7, HBA 3, HBD 1, PSA 28.8, QED 0.36
Compound (SMILES): COc1ccc(CN2CCN(C(=O)CCC(=O)Nc3nnc(C(F)(F)F)s3)CC2)cc1F
InChIKey: LIFDDMPEIDLOGC-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 475.47, ALogP 2.77, HBA 7, HBD 1, PSA 87.66, QED 0.62
Compound (SMILES): CCCCc1n[nH]c2c1C1(C(=O)N(CC)c3ccccc31)C(C#N)=C(N)O2
InChIKey: FICOBMFPLIKODX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 > 54000 nM (pChEMBL 4.26800012588501)
Descriptors: MW 363.42, ALogP 2.49, HBA 5, HBD 2, PSA 108.03, QED 0.87
Compound (SMILES): Cc1cccc(CCNCc2cc3cccc(C)c3nc2O)c1
InChIKey: PAUKZWZGQWSTHC-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 306.41, ALogP 3.89, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): C1COCCO1.Cn1c2c(c(=O)n(C)c1=O)C(c1ccccc1Cl)C(C#N)=C(N)O2
InChIKey: QWPRKAZNYBAOAN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 432.86
Compound (SMILES): Cc1ccc(CN2c3ccccc3S(=O)(=O)c3ccccc32)cc1
InChIKey: SXOWVPXAZFDWGA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.43, ALogP 4.48, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): CCOc1cc(C(=O)Nc2cc(C)ccn2)cc(OCC)c1OCC
InChIKey: VFRMRZIUTCLEDD-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 344.41, ALogP 3.84, HBA 5, HBD 1, PSA 69.68, QED 0.79
Compound (SMILES): COC(=O)C1SCC2C(=O)N(Cc3ccc(Cl)c(Cl)c3)CC(=O)N21
InChIKey: LGYIUWCEGRHVPP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 389.26, ALogP 1.78, HBA 5, HBD 0, PSA 66.92, QED 0.74
Compound (SMILES): FC(F)(F)c1cc(NC2CCCCC2)ccn1
InChIKey: XIQYAIZNKGJCSK-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 244.26, ALogP 3.85, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): COc1cccc(CN2CC(C(=O)NCCn3ccc(C)n3)CCC2=O)c1
InChIKey: UKSVODGWDNLSGE-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 370.45, ALogP 1.76, HBA 5, HBD 1, PSA 76.46, QED 0.81
Compound (SMILES): Cc1ccc2[nH]c(SCC(=O)Nc3ccc(C(N)=O)cc3)nc2c1
InChIKey: MLSTWWHFZYLLMB-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.41, ALogP 2.7, HBA 4, HBD 3, PSA 100.87, QED 0.62
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QZYURLYHBGAFJG-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 517.6, ALogP 4.05, HBA 5, HBD 2, PSA 112.65, QED 0.49
Compound (SMILES): COc1ccc(C)cc1N=C(N)Nc1nc(C)cc(C)n1
InChIKey: KIZUXAWHEGBAJW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 2.47, HBA 4, HBD 2, PSA 85.42, QED 0.67
Compound (SMILES): CCOC(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CC(C)(C)OC3
InChIKey: NDBVBXXKDNSASE-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.45, ALogP 4.17, HBA 7, HBD 1, PSA 87.58, QED 0.69
Compound (SMILES): CCn1cc(CNC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cn1
InChIKey: HFNLLNRVLVCCJU-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 319.28, ALogP 1.65, HBA 7, HBD 1, PSA 133.2, QED 0.64
Compound (SMILES): CCC(C)NC(=O)c1cc(Cl)c(NC(=O)C2=C(C)OCCS2)cc1OC
InChIKey: UHFPNJZFICCXHH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 398.91, ALogP 3.81, HBA 5, HBD 2, PSA 76.66, QED 0.76
Compound (SMILES): COc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccc(C)c(C)c1
InChIKey: SMBSPUYOGKQSCN-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 402.45, ALogP 5.14, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2c[nH]cn2)c1
InChIKey: ALVSNNUPRJHTDB-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 237.28, ALogP 1.52, HBA 3, HBD 2, PSA 74.85, QED 0.85
Compound (SMILES): Nc1c(C(=O)Nc2ccccc2F)sc2nc3c(cc12)CCCCCC3
InChIKey: KAQLLIPASYZOPE-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 369.47, ALogP 4.93, HBA 4, HBD 2, PSA 68.01, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)c2ccc(COc3ccccc3OC)o2)cc1OC
InChIKey: JIYLVEOWJKQRPA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 383.4, ALogP 4.14, HBA 6, HBD 1, PSA 79.16, QED 0.63
Compound (SMILES): O=C(c1cccnc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: MRFMFSULFIYLMW-VMPITWQZSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 307.4, ALogP 2.55, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): COc1cccc(CC(=O)Nc2nc(-c3cccnc3)cs2)c1
InChIKey: KVIXQGBXYIUKMY-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.39, HBA 5, HBD 1, PSA 64.11, QED 0.78
Compound (SMILES): CCN(CC)c1ccc(NC(=O)Nc2ccccc2C(F)(F)F)cc1
InChIKey: YQTIQQVVQNOCPZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.37, ALogP 5.2, HBA 2, HBD 2, PSA 44.37, QED 0.78
Compound (SMILES): O=C(NNC1=Nc2cc([N+](=O)[O-])ccc2OC1)c1ccccc1Cl
InChIKey: NXGBXZUGIWYBGY-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.73, ALogP 2.61, HBA 6, HBD 2, PSA 105.86, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1C
InChIKey: GQPUPTBEZNWNFA-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 401.32, ALogP 3.92, HBA 3, HBD 2, PSA 75.27, QED 0.77
Compound (SMILES): CCCCc1c(C)nc2ccc(Br)cc2c1SC(N)N.Cl
InChIKey: CFLDNTLWUXERPR-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.32, ALogP 3.94, HBA 4, HBD 2, PSA 64.93, QED 0.63
Compound (SMILES): CC1CCN(C(=O)CCCOc2cc(=O)n(C)c3ccccc23)CC1
InChIKey: WAVWHXUJZJWTRX-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 342.44, ALogP 2.96, HBA 4, HBD 0, PSA 51.54, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)c1cc(C(C)(C)C)nn1Cc1ccccc1
InChIKey: YLGUYRMWTBHSPZ-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 454.6, ALogP 4.04, HBA 5, HBD 1, PSA 84.3, QED 0.61
Compound (SMILES): COc1cccc(C(=O)NC2CC3CCC(C2)N3Cc2ccccc2)c1
InChIKey: OCRUJRRLNYMPPK-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 350.46, ALogP 3.62, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCOCCCN=C(S)N1CCC(NC(=O)c2ccco2)CC1
InChIKey: UPHZSRCBOBIMFR-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 339.46, ALogP 2.19, HBA 4, HBD 2, PSA 67.07, QED 0.35
Compound (SMILES): Brc1cc(Br)c2nc3c(cc2c1)CCC3
InChIKey: DAHMUJBHSOWVNQ-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.02, ALogP 4.25, HBA 1, HBD 0, PSA 12.89, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NNS(=O)(=O)c2ccccc2)cc1
InChIKey: BZIJFKXDXVTXDW-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 306.34, ALogP 1.32, HBA 4, HBD 2, PSA 84.5, QED 0.82
Compound (SMILES): Cn1c(O)cc(=O)nc1SCC(=O)Nc1ccccc1
InChIKey: SAAJCLAOMHBSOO-UHFFFAOYSA-N
Target: Leucine aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL11
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) 
Measurement: IC50 = 17070 nM (pChEMBL 4.769999980926514)
Descriptors: MW 291.33, ALogP 1.22, HBA 6, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CCOc1ccc(C2C3=C(O)CCCC3=Nc3nc(C(F)(F)F)nn32)cc1OC
InChIKey: OFZXMOVBMDFXCD-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 408.38, ALogP 4.38, HBA 7, HBD 1, PSA 81.76, QED 0.81
Compound (SMILES): COc1ccccc1-c1nnc(SCC(=O)Nc2c(Cl)cccc2Cl)o1
InChIKey: FHYUBFORJJQZSS-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 410.28, ALogP 4.78, HBA 6, HBD 1, PSA 77.25, QED 0.59
Compound (SMILES): O=C(CSc1nc(-c2ccc(F)cc2)[nH]c1-c1ccc(F)cc1)Nc1ccc2c(c1)OCCO2
InChIKey: RADGGJYQUUAOAC-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 479.51, ALogP 5.52, HBA 5, HBD 2, PSA 76.24, QED 0.36
Compound (SMILES): CCOC(=O)C1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)CC1
InChIKey: ZRAUIHLUNZRJFT-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 344.41, ALogP 2.23, HBA 4, HBD 0, PSA 66.92, QED 0.79
Compound (SMILES): Oc1c2nc3ccccc3c-2ncn1CCN1CCNCC1
InChIKey: BAZPQACJEZCTOB-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 297.36, ALogP 1.15, HBA 6, HBD 2, PSA 66.21, QED 0.76
Compound (SMILES): Cc1cc(C)cc(NC(=O)Cn2cc(C(=O)c3cccs3)c3ccccc32)c1
InChIKey: WFTRJCNUANLPGE-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 388.49, ALogP 5.19, HBA 4, HBD 1, PSA 51.1, QED 0.48
Compound (SMILES): O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)N1CC=C(c2ccccc2)CC1
InChIKey: BTXJCYPAPYUGFZ-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 362.43, ALogP 2.11, HBA 3, HBD 0, PSA 57.69, QED 0.61
Compound (SMILES): CC(C)c1ccc(OCC(=O)N2CCCCCC2)c(Br)c1
InChIKey: ZYRIZJVEUJMDFA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.29, ALogP 4.35, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2Cc2ccco2)cc1OC
InChIKey: KMJATTASBVBUTG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 445.47, ALogP 4.77, HBA 6, HBD 0, PSA 82.12, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)s2)cc1
InChIKey: YGTXCUNWNPGMAU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 591.69, ALogP 2.72, HBA 11, HBD 2, PSA 156.89, QED 0.2
Compound (SMILES): CCn1c(NC(=O)c2ccco2)c(-c2ccccc2Cl)c(=O)c2ccccc21
InChIKey: ORZVRBRTVVLUQB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 392.84, ALogP 5.19, HBA 4, HBD 1, PSA 64.24, QED 0.52
Compound (SMILES): O=Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIKey: AQESLSBUZSGPEX-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 = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 266.28, ALogP 3.49, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CC(C)OP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1cccnc1
InChIKey: OHFRJZYCAMAOTN-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 409.47, ALogP 5.29, HBA 5, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): CCN(CC)C(=O)Nc1ccc2c(c1)nnn2C
InChIKey: XDHOJMRRSRYXRT-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 247.3, ALogP 1.84, HBA 4, HBD 1, PSA 63.05, QED 0.9
Compound (SMILES): Cc1ccc(-n2cccc2/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1
InChIKey: YLGCIFSGRXMQMH-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 414.47, ALogP 3.63, HBA 4, HBD 2, PSA 83.44, QED 0.49
Compound (SMILES): CCCCOc1ccc(C(=O)NCC(=O)NNC(=O)C2COc3ccccc3O2)cc1
InChIKey: KSGMLQHWUFOBFH-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 427.46, ALogP 1.58, HBA 6, HBD 3, PSA 114.99, QED 0.44
Compound (SMILES): Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: PJAYHDDCKVBTSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 422.28, ALogP 2.21, HBA 6, HBD 0, PSA 84.51, QED 0.55
Compound (SMILES): Cc1nnc(N=c2ssnc2Cl)o1
InChIKey: QXJVAZJQJDPXQL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 234.69, ALogP 1.78, HBA 7, HBD 0, PSA 64.17, QED 0.71
Compound (SMILES): CC(=O)c1sc(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)nc1C
InChIKey: ITPJSEVXILUJAP-UHFFFAOYSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 386.88, ALogP 3.11, HBA 6, HBD 1, PSA 93.2, QED 0.77
Compound (SMILES): CCC(c1nnnn1C1CCCC1)N1CCN(c2ccccc2F)CC1
InChIKey: UBPGZFYNOAIHHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 358.47, ALogP 3.2, HBA 6, HBD 0, PSA 50.08, QED 0.82
Compound (SMILES): Cc1cc(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)n1
InChIKey: QPMFXKLDLDBXFX-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 336.42, ALogP 4.44, HBA 4, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COc1ccc(OC)c(-c2csc(-c3c(N)c(C(=O)c4ccccc4)n4ccccc34)n2)c1
InChIKey: MLCNUXQZGYXNOH-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.54, ALogP 5.56, HBA 7, HBD 1, PSA 78.85, QED 0.34
Compound (SMILES): CCOC(=O)Cc1cc(-c2ccc(OC)cc2)nc2ccc3ccccc3c12
InChIKey: MPSVZSZPZTUWDP-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 371.44, ALogP 5.17, HBA 4, HBD 0, PSA 48.42, QED 0.36
Compound (SMILES): COCCN1CCc2c(C)nc3c(-c4ccc(OC)c(OC)c4)cnn3c21
InChIKey: ZVIDIJKDDMAUSM-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 368.44, ALogP 2.73, HBA 7, HBD 0, PSA 61.12, QED 0.67
Compound (SMILES): COc1cccc(N2CCN(C(S)=Nc3ccc(F)cc3)CC2)c1
InChIKey: OFCAGVSMEWZPFA-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 345.44, ALogP 3.57, HBA 3, HBD 1, PSA 28.07, QED 0.52
Compound (SMILES): O=C(NC1CC1)c1cc2c(F)cccc2s1
InChIKey: BQAVWRCLWRVSTN-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 235.28, ALogP 2.93, HBA 2, HBD 1, PSA 29.1, QED 0.85
Compound (SMILES): CN1C(=O)C(O)(CC(=O)c2ccccn2)c2cc(Br)ccc21
InChIKey: IGXWWAQCTOAHLC-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 = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 361.2, ALogP 2.28, HBA 4, HBD 1, PSA 70.5, QED 0.85
Compound (SMILES): O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21)NC1CCCCC1
InChIKey: TUEHPBBSZZCSOZ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 401.46, ALogP 2.8, HBA 6, HBD 1, PSA 73.1, QED 0.73