lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CSc2nc(CC(C)C)n[nH]2)no1
InChIKey: XJKZJZFYQZONNQ-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 295.37, ALogP 2.03, HBA 6, HBD 2, PSA 96.7, QED 0.79
Compound (SMILES): S=C(NC1CCCC1)N1CCOCC1
InChIKey: QXPAVWXEFVEOFE-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 214.33, ALogP 1.14, HBA 2, HBD 1, PSA 24.5, QED 0.66
Compound (SMILES): Cc1ccc(C(C2C(=O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)s1
InChIKey: RMAUMJRCXBHFNV-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.53, ALogP 4.29, HBA 5, HBD 0, PSA 68.28, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1
InChIKey: WXFSVWZKHKNZAK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 443.5, ALogP 2.43, HBA 7, HBD 1, PSA 135.92, QED 0.46
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C\N(O)c1ccccc1
InChIKey: JSFUMEKZWNJZDE-VBKFSLOCSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response biochemical high throughput screening assay for inhibitors of the Heat Shock Protein 90 (HSP90). (Class of assay: confirmatory) [Related pubchem assays: 1831 (Summary AID.), 1846 (Confirmation screen.), 1789 (Primary screen.)]
Measurement: IC50 = 2785 nM (pChEMBL 5.550000190734863)
Descriptors: MW 293.33, ALogP 3.19, HBA 4, HBD 1, PSA 56.14, QED 0.7
Compound (SMILES): Cc1c(Cl)cccc1N(CC(=O)NC1CCCCC1)S(C)(=O)=O
InChIKey: ONNMBSWODCKFJO-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 358.89, ALogP 2.86, HBA 3, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccnc1
InChIKey: FIRQLXFISVKPQI-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.31, ALogP 1.82, HBA 6, HBD 3, PSA 117.39, QED 0.34
Compound (SMILES): COc1ccc(CNC(=O)/C=C/c2ccco2)cc1OC
InChIKey: FMUHONBWEVGKLG-SOFGYWHQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.32, ALogP 2.63, HBA 4, HBD 1, PSA 60.7, QED 0.83
Compound (SMILES): CCc1nc2ccc(C(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2nc1CC
InChIKey: UEDMTXGGCJNSCT-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.54, ALogP 4.33, HBA 4, HBD 0, PSA 49.33, QED 0.65
Compound (SMILES): O=C(COC(=O)c1cccs1)Nc1ccc(F)c(F)c1
InChIKey: GKJKGLWMZGXRJV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.28, ALogP 2.82, HBA 4, HBD 1, PSA 55.4, QED 0.88
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(=O)NCCSc2c(-c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIKey: VJIFJKSJVBVIPK-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 521.71, ALogP 5.7, HBA 4, HBD 2, PSA 82.27, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2cnc3cc(C)ccn3c2=O)c(OC)c1
InChIKey: HDBAJBXKQSTPKV-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 339.35, ALogP 2.27, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): CCOc1ccccc1-n1c([S-])c(C(=O)Nc2ccc(C)cc2)[n+]2ccccc12
InChIKey: PRTLNIMBZDDOAA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.51, ALogP 4.08, HBA 4, HBD 1, PSA 47.36, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(C)nc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: BXTQQVFSPJWFCI-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 407.87, ALogP 3.93, HBA 7, HBD 2, PSA 97.62, QED 0.52
Compound (SMILES): O=C(O)Cn1cc(C(=S)N2CCCCC2)c2ccccc21
InChIKey: OWPVNMRKELWEJD-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.4, ALogP 2.89, HBA 3, HBD 1, PSA 45.47, QED 0.89
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccc2nc(O)oc2c1)NCc1ccccc1
InChIKey: HAQYPUNVRUUGIP-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 375.41, ALogP 1.52, HBA 6, HBD 3, PSA 121.53, QED 0.58
Compound (SMILES): O=C(c1cccc(F)c1)N1CCC2(CC1)CCN(c1ccccn1)CC2
InChIKey: LQIDWKRCQCBLCB-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 353.44, ALogP 3.74, HBA 3, HBD 0, PSA 36.44, QED 0.83
Compound (SMILES): CN(CCOc1ccccc1)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIKey: HKSXFXSXWZQLQM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 363.8, ALogP 3.2, HBA 5, HBD 1, PSA 84.71, QED 0.57
Compound (SMILES): CC(=O)n1nc(-c2ccccc2)nc1NCc1ccc(N(C)C)cc1
InChIKey: OHELOTZZZHQCEL-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 335.41, ALogP 3.28, HBA 6, HBD 1, PSA 63.05, QED 0.78
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)NCc1ccc(Cl)cc1Cl)c1ccccc1
InChIKey: OYJMKMMFFBCWMK-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.33, ALogP 2.92, HBA 3, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CC(C)=C1SC(N2CCN(c3ccc(Cl)cc3)CC2)=NC1=O
InChIKey: MHAAFMLQICCYOF-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.86, ALogP 3.39, HBA 4, HBD 0, PSA 35.91, QED 0.74
Compound (SMILES): COC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(OC)cc1
InChIKey: JAWGLPSGCCLFJW-WJDWOHSUSA-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 = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 356.33, ALogP 2.55, HBA 6, HBD 1, PSA 107.77, QED 0.37
Compound (SMILES): O=C(Cn1cnc2c(nnn2Cc2ccc(F)cc2)c1=O)NCC1CCCO1
InChIKey: QDOULEOFHQFOFE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 386.39, ALogP 0.47, HBA 8, HBD 1, PSA 103.93, QED 0.66
Compound (SMILES): C=CCOC(=O)C1=C(C)NC(=O)NC1c1cn(-c2ccccc2)nc1-c1cccs1
InChIKey: DOEVIDRSAFGRKU-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 420.49, ALogP 3.96, HBA 6, HBD 2, PSA 85.25, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1
InChIKey: FLXSMIQOKWFYOA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 403.46, ALogP 2.31, HBA 7, HBD 2, PSA 130.93, QED 0.56
Compound (SMILES): COCCOC1CCN(C(=O)c2cc(COc3ccc(-n4cncn4)cc3)on2)CC1
InChIKey: ITDHKECQCKSWQV-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 427.46, ALogP 2.1, HBA 9, HBD 0, PSA 104.74, QED 0.48
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C1CCN(c2nc3ccccc3n3cccc23)CC1
InChIKey: YBVZXCAUFNDPNS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 418.93, ALogP 5.3, HBA 4, HBD 1, PSA 49.64, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(nc(NCc3ccc4c(c3)OCO4)n2Cc2ccccc2)n(C)c1=O
InChIKey: GHJFTIDFLQFAPL-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 419.44, ALogP 1.82, HBA 9, HBD 1, PSA 92.31, QED 0.53
Compound (SMILES): O=C(O)c1ccc2c(=O)n(-c3ccccc3)c(=S)[nH]c2c1
InChIKey: YBSLPAFLOHBZKC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.32, ALogP 2.75, HBA 4, HBD 2, PSA 75.09, QED 0.71
Compound (SMILES): Cc1cccc(-n2c(N)c(C(=O)NCCN3CCOCC3)c3nc4ccccc4nc32)c1
InChIKey: PJBVAQWHAMQBKL-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 430.51, ALogP 2.53, HBA 7, HBD 2, PSA 98.3, QED 0.5
Compound (SMILES): Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1Cl
InChIKey: KEQPGIBADBOFDD-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 345.26, ALogP 2.57, HBA 5, HBD 1, PSA 59.81, QED 0.82
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccc(Br)cc23)cc1OC
InChIKey: ZAALUNNKGLAMLO-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.32, ALogP 5.33, HBA 5, HBD 1, PSA 73.34, QED 0.43
Compound (SMILES): O=C(NCC1CCCO1)/C(=C\c1ccco1)NC(=O)c1ccc(Cl)cc1
InChIKey: CGUJCNLDNPVOBB-GZTJUZNOSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.82, ALogP 3, HBA 4, HBD 2, PSA 80.57, QED 0.76
Compound (SMILES): CN1CC(=O)N=C1NC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: ROZPXOBPNYZFOV-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.35, ALogP 1.15, HBA 3, HBD 1, PSA 61.77, QED 0.78
Compound (SMILES): O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12
InChIKey: CBSRXMMJHDMLKI-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 284.14, ALogP 3.53, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): CCOc1ccc(-c2csc(NC(=O)c3ccco3)n2)cc1
InChIKey: BKJRDFOZYIPRNV-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 314.37, ALogP 4.05, HBA 5, HBD 1, PSA 64.36, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc(SCCc2ccccn2)cc1
InChIKey: RILMBHWFNQLEJB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 260.32, ALogP 3.32, HBA 4, HBD 0, PSA 56.03, QED 0.47
Compound (SMILES): COc1ccccc1NC(=O)c1cc2cc(Br)ccc2oc1=N
InChIKey: YUTUSQMCWYTYJU-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 373.21, ALogP 3.94, HBA 4, HBD 2, PSA 75.32, QED 0.73
Compound (SMILES): CCCCSc1ncc(C(=O)OCC)c(N)n1
InChIKey: ZGIWBBOWHHBPTF-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 255.34, ALogP 2.13, HBA 6, HBD 1, PSA 78.1, QED 0.36
Compound (SMILES): Nc1nc2ccccc2nc1N
InChIKey: LUDZVVVPVCUUBP-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 160.18, ALogP 0.79, HBA 4, HBD 2, PSA 77.82, QED 0.6
Compound (SMILES): Cc1cc(Nc2cccc(C)c2C)n2nc(C)nc2n1
InChIKey: HRMXTCOAAYKDPP-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 267.34, ALogP 3.1, HBA 5, HBD 1, PSA 55.11, QED 0.77
Compound (SMILES): COc1ccc(O)c(C2NC(CC(C)C)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)c1
InChIKey: WVCURKQSINRASS-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 452.51, ALogP 2.72, HBA 6, HBD 3, PSA 116.17, QED 0.55
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2ccccc2N2CCCCC2)c1
InChIKey: HTEOCYUIHKMKBC-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 338.45, ALogP 4.31, HBA 3, HBD 1, PSA 41.57, QED 0.88
Compound (SMILES): COc1ccc(C(=N)NOC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIKey: QBLUEVHRSCJTKM-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 344.32, ALogP 2.12, HBA 7, HBD 2, PSA 99.1, QED 0.5
Compound (SMILES): CC(C)OCCCNc1nc(-c2ccccc2)nc2ccccc12.Cl
InChIKey: MXEOYQBDRZJHGG-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 321.42, ALogP 4.52, HBA 4, HBD 1, PSA 47.04, QED 0.65
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)cc1
InChIKey: AVWYQRLYYJDYOH-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 491.52, ALogP 5.61, HBA 7, HBD 1, PSA 92.08, QED 0.34
Compound (SMILES): O=[As](O)(O)c1ccc(N=Nc2ccc(O)cc2)cc1
InChIKey: DJCIIHFJCDJYHI-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 322.15
Compound (SMILES): O=C(COc1ccc(Oc2ccccc2)cc1)NCc1cn2ccccc2n1
InChIKey: RKOHBGHQIUGKHH-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 373.41, ALogP 3.82, HBA 5, HBD 1, PSA 64.86, QED 0.53
Compound (SMILES): CCOc1ccccc1NC(=O)COC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIKey: RFHRJIKMJDJLBV-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 402.36, ALogP 2.58, HBA 8, HBD 1, PSA 134.07, QED 0.4
Compound (SMILES): CCCCc1nnc(NC(=O)c2oc3ccccc3c2C)s1
InChIKey: NNWFKPRXHGRAAM-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.4, ALogP 4.19, HBA 5, HBD 1, PSA 68.02, QED 0.77
Compound (SMILES): CCOc1ccccc1NC(=O)c1cc2cc(C)ccc2n1C
InChIKey: IRSFWYYNEWUEPG-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 308.38, ALogP 4.14, HBA 3, HBD 1, PSA 43.26, QED 0.79
Compound (SMILES): Cc1cc(C)n2nc(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)nc2n1
InChIKey: QYVSPOAHKPDXET-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 407.32, ALogP 1.92, HBA 6, HBD 1, PSA 89.25, QED 0.41
Compound (SMILES): O=C(Nc1c(C(=O)O)oc2ccc(Br)cc12)c1ccccc1
InChIKey: NSWHQWACCSCVNZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.16, ALogP 4.15, HBA 3, HBD 2, PSA 79.54, QED 0.74
Compound (SMILES): COC(=O)c1cc(C(=O)OCC(=O)N(C)c2ccccc2)cc([N+](=O)[O-])c1
InChIKey: OPYZLSJMXLWYLR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 372.33, ALogP 2.2, HBA 7, HBD 0, PSA 116.05, QED 0.43
Compound (SMILES): C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cc(C)ccc2C)on1
InChIKey: YMHCUETUYUICJA-QZTJIDSGSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 366.46, ALogP 4.61, HBA 4, HBD 0, PSA 55.57, QED 0.7
Compound (SMILES): CCOC(=O)c1c(C)nc(C(Cl)(Cl)Cl)nc1N
InChIKey: DNGRSWUIYUWLEQ-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 298.56, ALogP 2.37, HBA 5, HBD 1, PSA 78.1, QED 0.67
Compound (SMILES): CCN(CC)Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12
InChIKey: FFIWPKDKGYYXEH-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.39, ALogP 4.01, HBA 4, HBD 1, PSA 53.68, QED 0.72
Compound (SMILES): Cc1cc(OCC(=O)Nc2ccc(N3CCN(C(=O)c4ccco4)CC3)cc2)cc(C)c1Cl
InChIKey: KSVBHJHFVTUERS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.95, ALogP 4.53, HBA 5, HBD 1, PSA 75.02, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)c2cn(CC(=O)Nc3ccccc3)c3ccc(Cl)cc3c2=O)cc1
InChIKey: RPDCMWUVNXLKMK-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 482.95, ALogP 4.14, HBA 6, HBD 1, PSA 94.47, QED 0.45
Compound (SMILES): CCOC(=O)N1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1
InChIKey: XMOPYJNOJNSWCJ-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 357.41, ALogP 2.55, HBA 5, HBD 1, PSA 87.66, QED 0.89
Compound (SMILES): Cc1cc(C)n2c(Br)c(CSc3nc4ccccc4o3)nc2n1
InChIKey: UQDCURYGCLBBAC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 389.28, ALogP 4.54, HBA 6, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2o1)NCc1nnc(O)c2ccccc12
InChIKey: FWTAQNBDGXRMSU-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 366.4, ALogP 2.89, HBA 7, HBD 2, PSA 101.14, QED 0.52
Compound (SMILES): CN1CCN(S(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCC3)cc2)CC1
InChIKey: LXHJHJZAPKAPJO-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 396.54, ALogP 1.24, HBA 5, HBD 2, PSA 81.75, QED 0.75
Compound (SMILES): COc1ccc(CC(=O)Nc2c3c(nn2-c2cccc(C)c2C)C[S+]([O-])C3)cc1OC
InChIKey: KFSPDGPRJGSWSO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 439.54, ALogP 3.45, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1
InChIKey: YCNBZPASAWZNDU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 551.72, ALogP 3.96, HBA 8, HBD 2, PSA 138.43, QED 0.35
Compound (SMILES): O=C(O)CCSc1nnc(COc2cccc3cccnc23)n1-c1ccc(Cl)cc1
InChIKey: VEIQEBSULUACED-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 440.91, ALogP 4.61, HBA 7, HBD 1, PSA 90.13, QED 0.4
Compound (SMILES): Cc1ccn2c(NC3CCCCC3)c(-c3cccc(-c4cccc(Cl)c4)c3)nc2c1.O=C(O)C(F)(F)F
InChIKey: GBSHMVZWJKQPAT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 415.97, ALogP 7.37, HBA 3, HBD 1, PSA 29.33, QED 0.38
Compound (SMILES): CC(=O)c1cccc(NC(=O)C(C)n2c(=O)cc(C)c3c(C)nn(-c4ccccc4)c32)c1
InChIKey: ZDNVRDGYRBPYGI-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 428.49, ALogP 4.21, HBA 6, HBD 1, PSA 85.99, QED 0.48
Compound (SMILES): CCCNC(=O)COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: LTDWHRZZVFYQHG-GQCTYLIASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 291.3, ALogP 1.5, HBA 5, HBD 1, PSA 73.86, QED 0.63
Compound (SMILES): O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1
InChIKey: YQGHHWGICCEGMZ-HKWRFOASSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 405.43, ALogP 3.8, HBA 6, HBD 0, PSA 82.03, QED 0.37
Compound (SMILES): CCC(Oc1ccccc1)C(=O)Nc1nnc(C)s1
InChIKey: BJTKFBKYEVOMGH-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 277.35, ALogP 2.64, HBA 5, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: HQTACUOLGXUCFB-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.76, ALogP 2.06, HBA 6, HBD 1, PSA 81.93, QED 0.88
Compound (SMILES): COc1cccc(NC2SC(=O)N(c3ccccc3)C2=O)c1
InChIKey: GRCDDKPFKUODAG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 3.33, HBA 5, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): COc1ccc(OCC(=O)Nc2nnc(S(=O)(=O)N3CCCCCC3)s2)cc1
InChIKey: GVODLXCOZMMLJZ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 426.52, ALogP 2.13, HBA 8, HBD 1, PSA 110.72, QED 0.68
Compound (SMILES): CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
InChIKey: DRVVYMLOJAFRTK-CQSZACIVSA-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 412.52, ALogP 1.85, HBA 9, HBD 0, PSA 76.38, QED 0.65
Compound (SMILES): Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O
InChIKey: QKNWMNSKTLVRRR-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.39, ALogP 2.15, HBA 6, HBD 0, PSA 61.82, QED 0.57
Compound (SMILES): CCOC(=O)C1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1
InChIKey: PEZPBRJSXNDRFY-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 360.24, ALogP 3.17, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): O=C(c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)N1CCCCCC1
InChIKey: KAZDJDMKBIJSQB-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 4.4, HBA 4, HBD 0, PSA 72.68, QED 0.61
Compound (SMILES): CC(NC(=O)C1CCC(C(C)(C)C)CC1)C(c1ccccc1)N1CCOCC1
InChIKey: FPKAXAANJAYIHC-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 386.58, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCOCC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1
InChIKey: RPKBEFXXSPHOGG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 342.42, ALogP 1.12, HBA 5, HBD 2, PSA 93.73, QED 0.74
Compound (SMILES): COc1ccc(CC(=O)Nc2ccccc2C(=O)NCCc2ccccc2)cc1
InChIKey: AFGUZTQCOOGFNE-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 388.47, ALogP 3.85, HBA 3, HBD 2, PSA 67.43, QED 0.62
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(c1nnc(-c2ccccc2)o1)c1ccccc1F
InChIKey: JTFTVTOQVZHRGH-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 420.4, ALogP 4.99, HBA 7, HBD 1, PSA 103.32, QED 0.33
Compound (SMILES): CCCOc1ccc(CCC(=O)O)cc1
InChIKey: SOFMLHAGBATXNZ-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 208.26, ALogP 2.49, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): C[C@@H]1O[C@@H]2C3=C(C(=O)[C@H]4O[C@@H]4[C@H]3O)C1[C@@H]1[C@@H](C)OC=C3[C@H](O)[C@H]4O[C@@H]4/C(=N\OCc4ccccc4)[C@@]321
InChIKey: QRFYGFOATRMXAG-GGJOKVFTSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 493.51, ALogP 1.03, HBA 9, HBD 2, PSA 122.64, QED 0.47
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1cccs1
InChIKey: KOIGDZXOHOYRFQ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 423.59, ALogP 3.44, HBA 5, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): CCn1nc(NC(C)=O)c2cc3ccc(C)cc3nc21
InChIKey: IWAWRYANWFZJJK-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 268.32, ALogP 2.87, HBA 4, HBD 1, PSA 59.81, QED 0.78
Compound (SMILES): O=C(NCN1CCc2ccccc2C1)c1ccccc1
InChIKey: LQIFGBZNCMFSGI-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 266.34, ALogP 2.43, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CN1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)CC1
InChIKey: WCBWWYCTZFPBBS-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 407.47, ALogP 1.78, HBA 5, HBD 1, PSA 78.95, QED 0.79
Compound (SMILES): CCCNC(=O)CCn1nc(-c2ccc(C)cc2)c2ccccc2c1=O
InChIKey: JGRWENMJFMUFHE-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 Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.43, ALogP 3.29, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): COc1ccc(C)cc1NC(=O)c1cc2ccccc2o1
InChIKey: BZWWMTHJGIKLOH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 281.31, ALogP 4, HBA 3, HBD 1, PSA 51.47, QED 0.79