lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(NC(=O)C12CC3(C)CC(C)(CC(C)(C3)C1)C2)C(=O)O
InChIKey: NLPKFDZRZJUYRM-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 293.41, ALogP 2.96, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(O)CCCn1nc(C(F)(F)F)c2c1CCCCC2
InChIKey: MRDPUIPVAFRUGL-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 = 18869.9 nM (pChEMBL 4.71999979019165)
Descriptors: MW 290.29, ALogP 3.04, HBA 3, HBD 1, PSA 55.12, QED 0.87
Compound (SMILES): CC1(C)NC(=O)N(CCOCCOc2ccc3ccccc3c2Br)C1=O
InChIKey: CYOMSXODQBTCCW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.29, ALogP 3.33, HBA 4, HBD 1, PSA 67.87, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc3cccnc3o2)cc1NC(=O)COc1ccc(Cl)cc1C
InChIKey: STWAQHZZBCQKST-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 407.86, ALogP 5.18, HBA 5, HBD 1, PSA 77.25, QED 0.49
Compound (SMILES): Cc1ccc(C(O)(CCN2CCCCC2)c2ccccc2)cc1.Cl
InChIKey: UHIIXGLXNGDZBO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 309.45, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc(Cl)c3oc4c(c3c2)CCCC4)cc1
InChIKey: BVUJXJWSTHARDY-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 375.88, ALogP 5.07, HBA 3, HBD 1, PSA 59.31, QED 0.69
Compound (SMILES): O=C(Nc1ccc(-c2noc(COc3ccccc3Cl)n2)cc1)c1ccco1
InChIKey: WXDJTSUCRJJSEM-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 395.8, ALogP 4.81, HBA 6, HBD 1, PSA 90.39, QED 0.5
Compound (SMILES): COC(CC(=O)NN=C(S)Nc1ccc(Cl)cc1)OC
InChIKey: UVVPLBQLDVTPSL-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.8, ALogP 2.08, HBA 4, HBD 3, PSA 71.95, QED 0.25
Compound (SMILES): CC(=O)c1ccc(NS(=O)(=O)c2ccc3[nH]c4c(c3c2)CCCCCC4)cc1
InChIKey: MMUYCKBRTWUYCJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.51, ALogP 4.83, HBA 3, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CCOC(=O)C1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1
InChIKey: YNUBNQQMUSFIPK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.41, ALogP 1.1, HBA 7, HBD 0, PSA 98.82, QED 0.75
Compound (SMILES): Cc1cccc(C2=NN(c3ccc(Br)cc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1
InChIKey: BVTOSXWCHUPCNT-ISKFKSNPSA-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 549.38, ALogP 5.02, HBA 7, HBD 0, PSA 105.35, QED 0.33
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1OC
InChIKey: CAJCHFLRAUBNQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 > 93120 nM (pChEMBL 4.031000137329102)
Descriptors: MW 351.16, ALogP 3.78, HBA 6, HBD 0, PSA 70.52, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(-c2cccs2)n1-c1ccccc1
InChIKey: DXSZZGSMJLNBTC-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 304.37, ALogP 4.11, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): Clc1cccc(CN2CCCCC2c2cccnc2)c1
InChIKey: RUQHUOXKNMHQEF-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 286.81, ALogP 4.46, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): COc1ccc(CN2CCNC(=O)C2CC(=O)N2CCCCO2)cc1OC
InChIKey: UOMIOWZWSZBSHB-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 377.44, ALogP 0.95, HBA 6, HBD 1, PSA 80.34, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21
InChIKey: ADYLBLJHEGKNON-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.84, ALogP 2.48, HBA 6, HBD 1, PSA 89.93, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)CCS(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)c1
InChIKey: MXIRYEUMECDUBA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 418.47, ALogP 1.81, HBA 6, HBD 2, PSA 110.8, QED 0.71
Compound (SMILES): CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(c3ccccc3F)CC2)c1C
InChIKey: GKHMHCNIVPKZRW-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 373.43, ALogP 2.91, HBA 4, HBD 1, PSA 65.64, QED 0.84
Compound (SMILES): COc1ccc(N2C(=O)C3CCCN3C2c2ccc(C)o2)cc1
InChIKey: XVSSSZTXPJZHMA-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 312.37, ALogP 3.11, HBA 4, HBD 0, PSA 45.92, QED 0.87
Compound (SMILES): COc1ccc2c(c1)c1nc(SCC(C)C)n(CCO)c(=O)c1n2C
InChIKey: HGUUUNBGXRVDMQ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 361.47, ALogP 2.64, HBA 7, HBD 1, PSA 69.28, QED 0.54
Compound (SMILES): Sc1nnc(-c2cccc(Cl)c2)n1Cc1ccccc1
InChIKey: GTHBSEYUINBFPI-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 301.8, ALogP 3.94, HBA 4, HBD 1, PSA 30.71, QED 0.74
Compound (SMILES): CCn1nc(C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)c2ccccc2c1=O
InChIKey: WEZVREUHKCXWJX-SFHVURJKSA-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 421.53, ALogP 3.52, HBA 6, HBD 2, PSA 92.67, QED 0.48
Compound (SMILES): C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1
InChIKey: AQMJKODHLTZTGP-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 280.33, ALogP 2.85, HBA 2, HBD 2, PSA 58.2, QED 0.83
Compound (SMILES): COc1ccccc1N(C(=O)CCl)c1cn(C(C)=O)c2ccccc12
InChIKey: FKZSWIPTPGQJJO-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 356.81, ALogP 4.21, HBA 4, HBD 0, PSA 51.54, QED 0.66
Compound (SMILES): CCCCOc1ccc(C(=O)Nn2cnnc2)cc1
InChIKey: WOHZASLXXMFOEW-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 260.3, ALogP 1.84, HBA 5, HBD 1, PSA 69.04, QED 0.8
Compound (SMILES): CC(c1nc2ccccc2n1Cc1ccccc1)N1CCCCC1
InChIKey: ZPVXOYCFXQVDEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.45, ALogP 4.63, HBA 3, HBD 0, PSA 21.06, QED 0.7
Compound (SMILES): N=C(NOC(=O)CCc1ccccc1)c1cccnc1
InChIKey: ZEGMGFAQFOIQFM-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 269.3, ALogP 2.09, HBA 4, HBD 2, PSA 75.07, QED 0.51
Compound (SMILES): Cc1ccc(C)c(N2CCN(Cc3csc(C)c3)CC2)c1
InChIKey: BEDXBIZWIDIXPB-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 300.47, ALogP 4, HBA 3, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CC(C)c1ccc(NC(=O)c2ccc(NC3=NC4CS(=O)(=O)CC4S3)cc2)cc1
InChIKey: FQLIVGIHBULWBR-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 429.57, ALogP 3.74, HBA 6, HBD 2, PSA 87.63, QED 0.77
Compound (SMILES): O=C(O)/C(=C\c1ccco1)NC(=O)c1ccco1
InChIKey: GJTMOBINDWOQAV-VQHVLOKHSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 247.21, ALogP 1.73, HBA 4, HBD 2, PSA 92.68, QED 0.8
Compound (SMILES): Cc1cc(N2CCOCC2)n2cc(-c3ccc(F)cc3)nc2n1
InChIKey: BDFDRABYLYWFQF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.35, ALogP 2.68, HBA 5, HBD 0, PSA 42.66, QED 0.73
Compound (SMILES): CCCC(C)C1(CC)C(=O)N=C(Nc2ccc(F)cc2)NC1=O
InChIKey: REOCKKDOWQLIIZ-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 319.38, ALogP 3.08, HBA 3, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): Cc1oc(-c2ccc(C(=O)NCc3ccccc3F)cc2)nc1COc1ccccc1
InChIKey: ITGGVSCFQOEPPY-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 416.45, ALogP 5.3, HBA 4, HBD 1, PSA 64.36, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1nnc(NC(=O)COc2ccccc2)s1
InChIKey: KXFXUPVTDHRYFE-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 370.46, ALogP 1.59, HBA 7, HBD 1, PSA 101.49, QED 0.71
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCc3ccccc3)C(CCO)C2)cc1
InChIKey: GWUDYLAZZJONIT-VMPITWQZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 380.53, ALogP 3.32, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CSC(=NNC(=O)c1ccccc1O)SC
InChIKey: JRXMLABCZRBXAC-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 256.35, ALogP 2.12, HBA 5, HBD 2, PSA 61.69, QED 0.48
Compound (SMILES): Cc1c(NC(=O)c2ccc3c(c2)OCO3)c(=O)n(-c2ccccc2)n1C
InChIKey: IBTQTICWPJIMBH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 351.36, ALogP 2.47, HBA 6, HBD 1, PSA 74.49, QED 0.79
Compound (SMILES): NC(=O)C1CCN(C(=O)/C=C/c2ccco2)CC1
InChIKey: INYXEOGZMNJAKS-ONEGZZNKSA-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 248.28, ALogP 1.02, HBA 3, HBD 1, PSA 76.54, QED 0.81
Compound (SMILES): CN(C)CCCN(C(=O)/C=C/c1cccs1)c1nc2c(F)cccc2s1.Cl
InChIKey: IMOKPGFFCXWBST-RRABGKBLSA-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 389.52, ALogP 4.5, HBA 5, HBD 0, PSA 36.44, QED 0.56
Compound (SMILES): COc1ccc(OCCOCCN2CCN(C)CC2)cc1.O=C(O)C(=O)O
InChIKey: WFBQBAGWPXPHOL-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 294.39, ALogP 1.34, HBA 5, HBD 0, PSA 34.17, QED 0.68
Compound (SMILES): Cc1nn2cc(-c3ccccc3)nc2nc1O
InChIKey: UZAFRHFIXAKVPM-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 226.24, ALogP 1.81, HBA 5, HBD 1, PSA 63.31, QED 0.69
Compound (SMILES): Cc1nn(CC(=O)NCCc2ccccc2)c(=O)c2ccccc12
InChIKey: UFCIZDDVWVLADF-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.38, ALogP 2.06, HBA 4, HBD 1, PSA 63.99, QED 0.78
Compound (SMILES): Cn1c(S)nnc1Cc1c[nH]c2ccccc12
InChIKey: HADGGUBBBRVURY-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 244.32, ALogP 2.18, HBA 4, HBD 2, PSA 46.5, QED 0.68
Compound (SMILES): Cc1noc(C)c1-c1ccc2ncnc(NCc3cccc(Cl)c3)c2c1
InChIKey: HGQLHYXOFSFLGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) [Related pubchem assays: 1487 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.84, ALogP 5.17, HBA 5, HBD 1, PSA 63.84, QED 0.54
Compound (SMILES): O=C(CSc1ncnc2c1cnn2CCO)Nc1cccc(C(F)(F)F)c1
InChIKey: LYEGDZLPUOXGBC-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.38, ALogP 2.57, HBA 7, HBD 2, PSA 92.93, QED 0.49
Compound (SMILES): CCOc1ccc(CNC(=O)C2CCN(C3=NS(=O)(=O)C(c4ccc(C)cc4)=C3CC)CC2)cc1
InChIKey: SVWVBUCDOHOGSD-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 495.65, ALogP 4.29, HBA 5, HBD 1, PSA 88.07, QED 0.62
Compound (SMILES): O=C(NC(=O)c1ccc(Cl)cc1)Nc1ccc(-c2cnco2)cc1
InChIKey: UKQHTPOPLWVRHI-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 341.75, ALogP 3.96, HBA 4, HBD 2, PSA 84.23, QED 0.75
Compound (SMILES): CCn1cc(C(=O)NCc2ccc3c(c2)OCO3)c(=O)c2ccc(C)nc21
InChIKey: XIRFXLPYWIFNQL-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 365.39, ALogP 2.38, HBA 6, HBD 1, PSA 82.45, QED 0.77
Compound (SMILES): O=C(c1cc(Br)ccc1Cl)N1CCN(c2ccccn2)CC1
InChIKey: WBUIMFYXJARFCP-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.67, ALogP 3.46, HBA 3, HBD 0, PSA 36.44, QED 0.8
Compound (SMILES): CN(C)P1(N(C)C)=NC(C(F)(F)F)=NC(C(F)(F)F)=N1
InChIKey: OFMKKSBAKSDTKO-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 323.18, ALogP 2.99, HBA 5, HBD 0, PSA 43.56, QED 0.58
Compound (SMILES): COc1ccc(OC)c(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2c(C)noc2C)c1
InChIKey: DJISNTKFXVCRGW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.52, ALogP 3.45, HBA 7, HBD 1, PSA 110.97, QED 0.55
Compound (SMILES): CN1C(=O)CC(c2cn(Cc3ccccc3)c3ccccc23)C1=O
InChIKey: ZDKIKKYXKQLIFS-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 318.38, ALogP 3.16, HBA 3, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): Cc1cccc(CCNC(=O)c2cccc(N3CCCC3=O)c2)c1
InChIKey: KQURJWULTAYJBM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.41, ALogP 3.09, HBA 2, HBD 1, PSA 49.41, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2cccc(Cl)c2)cc1
InChIKey: CEMGKLPXDFYUBU-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 454.98, ALogP 4.43, HBA 3, HBD 0, PSA 57.69, QED 0.57
Compound (SMILES): Cn1nnnc1Sc1ncnc2scc(-c3cccc4ccccc34)c12
InChIKey: IJEUXOPSDMCMRX-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Assay Multiplex Screening to Identify Dual Action Probes in a Cell Model of Huntington: Cytoprotection in HTT Q25 expressing cells (ATP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471, 1688 ]
Measurement: Potency = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.47, ALogP 4.19, HBA 8, HBD 0, PSA 69.38, QED 0.44
Compound (SMILES): Cc1ccc(N(Cc2cc3ccc(C)cc3nc2O)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: CLBRMAAEXQKLAW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 432.55, ALogP 5.26, HBA 4, HBD 1, PSA 70.5, QED 0.47
Compound (SMILES): CCOC(=O)c1c(-c2ccccc2)oc2ccc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)cc12
InChIKey: HYHKQKYKZVMFHC-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 477.54, ALogP 5.33, HBA 6, HBD 0, PSA 93.89, QED 0.35
Compound (SMILES): CCc1ccc2nc(O)c(C(c3nnnn3CCOC)N3CCN(c4ccccc4F)CC3)cc2c1
InChIKey: RBYSYPJEKCEGDX-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.57, ALogP 3.19, HBA 9, HBD 1, PSA 92.43, QED 0.4
Compound (SMILES): CCS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1
InChIKey: JRPKYIYDDOJWRN-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 393.92, ALogP 4.09, HBA 6, HBD 0, PSA 64.85, QED 0.59
Compound (SMILES): COc1ccccc1CNC(=O)c1cccc(-c2ccc(C)c3ccccc23)n1
InChIKey: LIWOXBCDGXLZQJ-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 382.46, ALogP 5.15, HBA 3, HBD 1, PSA 51.22, QED 0.52
Compound (SMILES): O=C(Nc1ccc(F)cc1F)C1CCN(S(=O)(=O)c2cccnc2)CC1
InChIKey: WJQGEUDEPLISCV-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 381.4, ALogP 2.4, HBA 4, HBD 1, PSA 79.37, QED 0.88
Compound (SMILES): Cc1cc(C)nc(SCC(=O)n2c3c(c4ccccc42)CCCC3)n1
InChIKey: ZRNXWZDOICMJRS-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 351.48, ALogP 4.36, HBA 5, HBD 0, PSA 47.78, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)NC3CCCCC3)c(=O)oc2c1
InChIKey: ONRFVSQOYPNMKO-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 301.34, ALogP 2.86, HBA 4, HBD 1, PSA 68.54, QED 0.89
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)NNC(=O)c2ccccc2)C(C)C)c1
InChIKey: MJFHBPZMPDKVLS-FQEVSTJZSA-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 474.58, ALogP 1.93, HBA 5, HBD 3, PSA 124.68, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIKey: IWJVOQVXEOHSJJ-BJMVGYQFSA-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 336.8, ALogP 2.64, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): Fc1ccc(-n2nnc(-c3cccnc3Cl)n2)cc1
InChIKey: FJEQSNOGJXPASP-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: TR-FRET secondary assay for HTS discovery of chemical inhibitors of anti-apoptotic protein Bfl-1. (Class of assay: confirmatory) [Related pubchem assays: 432 ]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.67, ALogP 2.52, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): O=C(COc1ccc(Br)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
InChIKey: QGIIAFMMTCVRBO-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 428.3, ALogP 2.64, HBA 5, HBD 0, PSA 76.82, QED 0.71
Compound (SMILES): COc1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1OC
InChIKey: ZUJHTHYFLUJHIQ-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 348.38, ALogP 2.53, HBA 6, HBD 2, PSA 97.75, QED 0.74
Compound (SMILES): Cc1ccc(NC(=O)NC(=O)N(c2ccccc2)S(C)(=O)=O)cc1
InChIKey: UZQSSUIWLQYLTF-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 347.4, ALogP 2.7, HBA 4, HBD 2, PSA 95.58, QED 0.89
Compound (SMILES): CCC1(c2ccccc2)NC(=O)N(CC(=O)NCc2ccncc2)C1=O
InChIKey: HZTHUGCNOYATNU-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 352.39, ALogP 1.56, HBA 4, HBD 2, PSA 91.4, QED 0.77
Compound (SMILES): CCOc1ccc(N2CC(c3nc4ccccc4n3CCCCOc3ccc(OC)cc3)CC2=O)cc1
InChIKey: NWFLMCBSZQJVSC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 499.61, ALogP 5.82, HBA 6, HBD 0, PSA 65.82, QED 0.24
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1
InChIKey: KCIHGOYYVGCCKT-CJLVFECKSA-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 412.56, ALogP 4.21, HBA 4, HBD 0, PSA 57.69, QED 0.53
Compound (SMILES): NC(=O)C1CCN(C(=O)CSc2ccsc2[N+](=O)[O-])CC1
InChIKey: IJQWGRULBDIROJ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.4, ALogP 1.47, HBA 6, HBD 1, PSA 106.54, QED 0.5
Compound (SMILES): CCCc1nc2oc3ccccc3c(=O)c2c(=O)n1-c1ccc(C)cc1
InChIKey: AEQRYVPXPZWLDR-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 346.39, ALogP 3.75, HBA 5, HBD 0, PSA 65.1, QED 0.53
Compound (SMILES): N=C(NC(=O)c1ccccc1NC(=O)c1ccccc1)Nc1nc2ccccc2o1
InChIKey: MENJFEGVUWBRSC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this dose response confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.41, ALogP 3.86, HBA 5, HBD 4, PSA 120.11, QED 0.31
Compound (SMILES): C=CCN1C(=O)NC(=O)/C(=C(\C)NCc2ccco2)C1=O
InChIKey: JGBZZIVJGBOMPM-LUAWRHEFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 289.29, ALogP 0.91, HBA 5, HBD 2, PSA 91.65, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)NC3CCS(=O)(=O)C3)CC2)cc1
InChIKey: ZNGSWWBLRUGTDZ-IJHRGXPZSA-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 = 56.2 nM (pChEMBL 7.25)
Descriptors: MW 497.64, ALogP 0.69, HBA 6, HBD 1, PSA 120.93, QED 0.64
Compound (SMILES): CC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1
InChIKey: RCNOQRRCOLVPTI-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 437.52, ALogP 3.48, HBA 5, HBD 1, PSA 96.44, QED 0.62
Compound (SMILES): Cc1c(NC(=O)Nc2cc(Cl)ccc2Cl)c(=O)n(-c2ccccc2)n1C
InChIKey: NZLZVSADTAIYCC-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.26, ALogP 4.44, HBA 4, HBD 2, PSA 68.06, QED 0.69
Compound (SMILES): CCCOc1ccc(-c2cccc(NS(=O)(=O)c3ccccc3)c2)nn1
InChIKey: JTIVJVZFUHIOBK-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 369.45, ALogP 3.73, HBA 5, HBD 1, PSA 81.18, QED 0.69
Compound (SMILES): Cc1ccc(CNc2nc3ccccc3n3cnnc23)cc1
InChIKey: ZPGYTRCSZLHPEY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 289.34, ALogP 3.2, HBA 5, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COc1cc(C)c(C)cc1S(=O)(=O)N1CCCCC1c1cccnc1
InChIKey: LDIQUBQCZXVWOK-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.48, ALogP 3.62, HBA 4, HBD 0, PSA 59.5, QED 0.84
Compound (SMILES): COc1ccc(C2=NCC(CSc3nccc(O)n3)S2)cc1
InChIKey: XZTQIQNTQMAHRJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 333.44, ALogP 2.85, HBA 7, HBD 1, PSA 67.6, QED 0.67
Compound (SMILES): CCCC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIKey: ZAYJGHLXXRLXJI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 328.41, ALogP 2.42, HBA 5, HBD 0, PSA 42.01, QED 0.85
Compound (SMILES): CCC(C)NC(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: RMXLGUZSFUHRAL-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 356.44, ALogP 1, HBA 5, HBD 1, PSA 84.94, QED 0.79
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1cccc(Cl)c1.Cl
InChIKey: IZEZQIUPUFZCQU-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 368.86, ALogP 4.61, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCN(c3ccccc3OC)CC2)cc1
InChIKey: LFDHUGQGAHVAKF-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 360.48, ALogP 2.77, HBA 4, HBD 0, PSA 49.85, QED 0.82
Compound (SMILES): COc1ccc(-n2c(SCc3ccccc3F)nc3c([nH]c4ccccc43)c2=O)cc1OC
InChIKey: FXEIKIOOIVLRRU-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 461.52, ALogP 5.32, HBA 6, HBD 1, PSA 69.14, QED 0.27