lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NNC(=O)c1sccc1-n1cccc1)c1cccs1
InChIKey: FUNWZWUDXMTSRA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.4, ALogP 2.68, HBA 5, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)Cn1nc(C)n2c(cc3cc(F)ccc32)c1=O
InChIKey: SIGUYABUIBHUBA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 473.3, ALogP 3.18, HBA 6, HBD 1, PSA 77.63, QED 0.48
Compound (SMILES): CC(CNC(=O)c1cccs1)c1ccc([N+](=O)[O-])cc1
InChIKey: FIDBVIGZDMSOQJ-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 290.34, ALogP 3.19, HBA 4, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): CCOC(=O)c1c(N=C(S)NC)sc2c1CC(C)(C)SC2
InChIKey: YWIMYFYWSDNJCY-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 344.53, ALogP 3.63, HBA 5, HBD 2, PSA 50.69, QED 0.38
Compound (SMILES): CC1(C)Cc2ccccc2-c2nnc(-c3ccccc3)n21
InChIKey: CSCOJYVCYSWDLT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 275.36, ALogP 3.9, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COc1ccc(Br)cc1C(=O)Nc1ccc(-c2nc3ncccc3o2)cc1C
InChIKey: SHQAWEMORYRKRK-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 438.28, ALogP 5.22, HBA 5, HBD 1, PSA 77.25, QED 0.47
Compound (SMILES): CC(C)N(Cc1nc(-c2ccccc2)no1)C(=O)c1ccc(Cl)cc1
InChIKey: WQOFUJIIAAEVMJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.83, ALogP 4.44, HBA 4, HBD 0, PSA 59.23, QED 0.68
Compound (SMILES): O=C(COC(=O)c1cncc(Br)c1)NC1CCCC1
InChIKey: RWTUCJGFOQFAMC-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 327.18, ALogP 2.06, HBA 4, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): COCc1nnc(NC(=O)c2cccs2)s1
InChIKey: ALTOIPJKVVQPCZ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 255.32, ALogP 2, HBA 6, HBD 1, PSA 64.11, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Br)cc1F)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIKey: ATOHIMVXSBYDOV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.28, ALogP 5.39, HBA 1, HBD 2, PSA 48.13, QED 0.58
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1
InChIKey: SJJWVBQGXSIEJI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 463.52, ALogP 3.75, HBA 8, HBD 1, PSA 99, QED 0.42
Compound (SMILES): Cc1ccc2[nH]c(O)c(N=Nc3nc4ccccc4s3)c2c1
InChIKey: TUYONWWRNVOFNX-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2113.39 nM (pChEMBL 5.670000076293945)
Descriptors: MW 308.37, ALogP 5.21, HBA 5, HBD 2, PSA 73.63, QED 0.5
Compound (SMILES): Cc1cc(C)n(CC(O)COc2ccc(Cl)cc2Cl)n1
InChIKey: KVOFLDCYFQEUDD-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.2, ALogP 3.25, HBA 4, HBD 1, PSA 47.28, QED 0.92
Compound (SMILES): CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1NCc1ccccc1F
InChIKey: MSMUISRDLWUBNJ-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 348.37, ALogP 3.23, HBA 3, HBD 1, PSA 58.53, QED 0.93
Compound (SMILES): COc1ccc(C(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIKey: LBXJVPFWBBNXPA-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 374.42, ALogP 0.95, HBA 9, HBD 0, PSA 88.12, QED 0.49
Compound (SMILES): Cc1nc2ccc(S(=O)(=O)NCC(=O)N3CCCCC3)cc2s1
InChIKey: YHRYZHNXIUEXHB-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 353.47, ALogP 1.9, HBA 5, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): CCC1CCCCN1C(=O)CSc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(O)n1
InChIKey: CJXXZJBDASRIRO-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 475.57, ALogP 2.92, HBA 9, HBD 3, PSA 139.9, QED 0.39
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2cccc(C)c2C)c2sccc23)cc1
InChIKey: UOPZPMWRPOYTGL-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 463.59, ALogP 5.09, HBA 8, HBD 1, PSA 89.25, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)CSc2nc(-c3ccco3)cc(C(F)(F)F)n2)c(C)c1
InChIKey: UPSWZNMPOVJZIZ-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 407.42, ALogP 5.1, HBA 5, HBD 1, PSA 68.02, QED 0.47
Compound (SMILES): O=C1/C(=C/c2ccccc2)CCC1C1CCCC1
InChIKey: SZASKHLDHRBFAR-NTCAYCPXSA-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 240.35, ALogP 4.24, HBA 1, HBD 0, PSA 17.07, QED 0.71
Compound (SMILES): COc1ccc(OC)c(NC(=Nc2nc(C)cc(C)n2)NC(C)=O)c1
InChIKey: POMPDLGXCLLJET-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 343.39, ALogP 2.35, HBA 6, HBD 2, PSA 97.73, QED 0.65
Compound (SMILES): CCn1c(C)[n+](CC)c2cc(S(=O)(=O)N(C)C)ccc21.[I-]
InChIKey: QAGYKHLAJRKXIE-UHFFFAOYSA-M
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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 296.42, ALogP 1.53, HBA 3, HBD 0, PSA 46.19, QED 0.8
Compound (SMILES): CC(C)(C)C(=O)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIKey: NEKPNXOTAQDEQZ-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 293.75, ALogP 3.01, HBA 5, HBD 0, PSA 57.01, QED 0.82
Compound (SMILES): CCOc1ccc(C(O)Cc2nc3ccccc3n2C)cc1
InChIKey: DTZVVNUSKRWING-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 296.37, ALogP 3.25, HBA 4, HBD 1, PSA 47.28, QED 0.79
Compound (SMILES): CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)C(=O)C[C@H]1[C@H]2C(=O)OC
InChIKey: FFVRRQMGGGTQRH-XBLMQXIHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 354.45, ALogP 3.04, HBA 4, HBD 1, PSA 62.4, QED 0.84
Compound (SMILES): O=C(Cc1cccs1)N1CCC(c2nc(O)c3nnn(Cc4ccc(F)cc4)c3n2)CC1
InChIKey: IEHGOGPJKBQFOJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 452.52, ALogP 3.12, HBA 8, HBD 1, PSA 97.03, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ncccn2)CC1
InChIKey: QLQHUMIUXHOSBK-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 344.42, ALogP 3.11, HBA 4, HBD 0, PSA 49.33, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2)c(C)c1
InChIKey: LTPSFSITJKQBID-DQEYMECFSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 427.55, ALogP 3.68, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(COCC(=O)NCc1ccccc1)NCc1ccccc1
InChIKey: YTZZTJOTXLMWGT-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 312.37, ALogP 1.64, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): C[C@@]12CC(=O)NC1N(C(=O)c1cccc(C(F)(F)F)c1)C(c1ccccc1O)C2
InChIKey: DOQSYCNJTJREJJ-RGKRWLCDSA-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 404.39, ALogP 3.85, HBA 3, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)c(NC(=O)c3ccccc3OC)cn2)cc1
InChIKey: ZMFYOFBHISMWLO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 391.43, ALogP 3.91, HBA 5, HBD 2, PSA 89.55, QED 0.66
Compound (SMILES): O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
InChIKey: DRKIPNUDTIIJLM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 3.79, HBA 5, HBD 2, PSA 96.55, QED 0.44
Compound (SMILES): CC(=O)c1csc(Nc2ccccc2Cl)n1
InChIKey: CKTQMHYEPIBWOE-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 252.73, ALogP 3.74, HBA 4, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): CCC(Sc1nc2cc(OC)c(OC)cc2c(=O)n1Cc1ccc(OC)cc1)C(=O)NCCOC
InChIKey: YQSJMNDKZAFEKG-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 501.61, ALogP 3.1, HBA 9, HBD 1, PSA 100.91, QED 0.23
Compound (SMILES): COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)Nc2cc(C)cc(C)c2)cc1
InChIKey: ILCZMQPFXAPYHM-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 4.55, HBA 7, HBD 1, PSA 73.97, QED 0.39
Compound (SMILES): COC(=O)C(C)Sc1nnc(Cc2cc(O)nc(O)n2)n1-c1cc(C)ccc1C
InChIKey: OGOVIHXJQZLDQR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 2.33, HBA 10, HBD 2, PSA 123.25, QED 0.46
Compound (SMILES): CCCc1cc(O)n2nc(Cc3ccccc3)nc2n1
InChIKey: YKMHHZQAVAJTTE-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 268.32, ALogP 2.37, HBA 5, HBD 1, PSA 63.31, QED 0.79
Compound (SMILES): Cc1ccc(-n2nnnc2CNC(=O)c2ccc([N+](=O)[O-])o2)cc1C
InChIKey: BQUGMCXZRKYOFF-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 342.32, ALogP 1.71, HBA 8, HBD 1, PSA 128.98, QED 0.55
Compound (SMILES): COc1ccc(C[C@H]2CN3C(=NC[C@H]3C)N2CCNC(=O)c2ccc(C)c(Br)c2)cc1
InChIKey: QKRDTRHILBXPIM-XLIONFOSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 485.43, ALogP 3.48, HBA 5, HBD 1, PSA 57.17, QED 0.65
Compound (SMILES): CCc1ccc(NC(=O)Cn2cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c3cc(OC)ccc32)cc1
InChIKey: RWDVIAQMBUKRKM-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 494.54, ALogP 4.18, HBA 6, HBD 1, PSA 94.47, QED 0.39
Compound (SMILES): CCOc1cc(Br)cc(C(c2c(C(=O)O)[nH]c3ccccc23)c2c(C(=O)O)[nH]c3ccccc23)c1O
InChIKey: YRKVTHXSHLPROS-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 549.38, ALogP 6.09, HBA 4, HBD 5, PSA 135.64, QED 0.17
Compound (SMILES): Cc1nn(-c2ccc(Cl)c(Cl)c2)c(C)c1C(=O)O
InChIKey: ZCTOHBFEFKORRJ-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 285.13, ALogP 3.49, HBA 3, HBD 1, PSA 55.12, QED 0.92
Compound (SMILES): O=C(CCn1ccnc1)Nc1ccc2ccccc2c1
InChIKey: BTEDRFQZZNCQBG-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 265.32, ALogP 3.07, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(c1cnc(N2CCN(c3ccccn3)CC2)c2ccccc12)N1CCN(c2cccc(Cl)c2)CC1
InChIKey: JQQHQPKOGULZSL-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 513.05, ALogP 4.57, HBA 6, HBD 0, PSA 55.81, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1
InChIKey: WLZKGWMZUZLXPZ-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 489.55, ALogP 4.25, HBA 8, HBD 1, PSA 99, QED 0.41
Compound (SMILES): COc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2cccc3nsnc23)cc(OC)c1
InChIKey: VOYCDFSQSHLTFZ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 498.59, ALogP 3.24, HBA 8, HBD 2, PSA 119.51, QED 0.36
Compound (SMILES): N#CCCn1cc(/C=C/C(=O)O)c(-c2ccc(F)cc2)n1
InChIKey: FRAWTRBOHBKISQ-QPJJXVBHSA-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 285.28, ALogP 2.7, HBA 4, HBD 1, PSA 78.91, QED 0.86
Compound (SMILES): CCCn1c(O)c(N=Nc2ccc3ccccc3n2)c2ccccc21
InChIKey: CWNNMLYAHBOAIW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.39, ALogP 5.72, HBA 5, HBD 1, PSA 62.77, QED 0.49
Compound (SMILES): CN(C)C(=O)/C(C#N)=C\c1cc(Br)c(Sc2ccc(Cl)cc2)o1
InChIKey: OFHDYWCFIYUAOT-YFHOEESVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.71, ALogP 4.84, HBA 4, HBD 0, PSA 57.24, QED 0.53
Compound (SMILES): CCCC(=O)NC(=S)Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: RMIQTQJRQFAJKF-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 416.57, ALogP 3.32, HBA 5, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): O=C(Cn1ncc2c(=O)oc3ccccc3c21)NCc1cccnc1
InChIKey: AFCMLKINNMYQRW-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 90.02, QED 0.58
Compound (SMILES): CCCCN=C(S)N1CCN(Cc2ccc3c(c2)OCO3)CC1.O=C(O)C(=O)O
InChIKey: ZAFSEGHIYWSCQT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 335.47, ALogP 2.62, HBA 4, HBD 1, PSA 37.3, QED 0.39
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)N3CCN(C)CC3)c(C)o2)c1
InChIKey: DPMYYUQOWQQXAL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 1.35, HBA 7, HBD 0, PSA 92.95, QED 0.71
Compound (SMILES): Cc1c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cccc1[N+](=O)[O-]
InChIKey: ZNTGMLBXAKPZMO-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.81, ALogP 3.52, HBA 4, HBD 0, PSA 66.69, QED 0.62
Compound (SMILES): COC(=O)/C(C#N)=C/c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O
InChIKey: ZHORVJAXEBVEJU-CPNJWEJPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 487.52, ALogP 2.13, HBA 10, HBD 0, PSA 109.4, QED 0.3
Compound (SMILES): COc1ccccc1-c1noc(CCC(=O)Nc2cccc(C)c2)n1
InChIKey: AWMXYGODVXFUDF-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 337.38, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.74
Compound (SMILES): CSc1nnc(NC(=O)c2cc3ccccc3oc2=O)s1
InChIKey: QRDYMFTUSGOIAH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 319.37, ALogP 2.62, HBA 7, HBD 1, PSA 85.09, QED 0.45
Compound (SMILES): Cc1ccccc1-c1nnc(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1C
InChIKey: HFEDMHXHJBCLDF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 491.58, ALogP 2.03, HBA 9, HBD 2, PSA 131.9, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2c(OC)cccc2OC)CC1.O=C(O)C(=O)O
InChIKey: OYCRMCCQBDVTHL-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 400.52, ALogP 3.69, HBA 6, HBD 0, PSA 43.4, QED 0.57
Compound (SMILES): CCOC(=O)N1CCC(NC(=O)c2ccc3nc4ccccc4c(=O)n3c2)CC1
InChIKey: ATBNWKYSEPHVCX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 394.43, ALogP 2.2, HBA 6, HBD 1, PSA 93.01, QED 0.69
Compound (SMILES): COc1ccc(C(=O)CCC(=O)Nc2ccc(F)cc2F)cc1
InChIKey: XWOYNJQSSCHLFT-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 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.31, ALogP 3.58, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): COc1ccc(OCCCC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1
InChIKey: KUQZOELWSZMVRN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 344.37, ALogP 3.71, HBA 5, HBD 1, PSA 90.7, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)NCC(=O)NC2CCCCCC2)cc1
InChIKey: QGPORUNKAODZSH-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 288.39, ALogP 2.56, HBA 2, HBD 2, PSA 58.2, QED 0.84
Compound (SMILES): c1ccc(-c2nnc3sc(CN4CCc5ccccc54)cn23)cc1
InChIKey: CZEOVHGKEIYKCI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 332.43, ALogP 4.02, HBA 5, HBD 0, PSA 33.43, QED 0.57
Compound (SMILES): O=C(Nc1cccc2ccccc12)c1ccc([N+](=O)[O-])o1
InChIKey: UHUPDMWUYKRNOM-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 282.25, ALogP 3.59, HBA 4, HBD 1, PSA 85.38, QED 0.59
Compound (SMILES): Cn1nc(C(=O)N2CCCc3ccccc32)c2ccccc2c1=O
InChIKey: CXPDLRXHFDYOFZ-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 319.36, ALogP 2.53, HBA 4, HBD 0, PSA 55.2, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1
InChIKey: UWSDJRGUNBDTOX-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.52, ALogP 4.87, HBA 6, HBD 1, PSA 76.88, QED 0.34
Compound (SMILES): CCS(=O)(=O)NCCCc1ccccc1
InChIKey: CWDAKJMNNRSCKR-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 227.33, ALogP 1.56, HBA 2, HBD 1, PSA 46.17, QED 0.75
Compound (SMILES): CC(=O)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C(N)=O)C1
InChIKey: KNZVAKBHQHUUON-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 435.53, ALogP 1.55, HBA 6, HBD 2, PSA 126.64, QED 0.71
Compound (SMILES): CC1CN(CC(=O)NCc2ccc(Cl)cc2)CC(C)O1
InChIKey: OEYFSJQERNSYTJ-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 296.8, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): COc1cnc(-c2ccccn2)nc1Sc1ccccc1
InChIKey: SBAYNQGWPJSALG-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 295.37, ALogP 3.7, HBA 5, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)cc1
InChIKey: JHVGCXNGVRVFIY-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 374.46, ALogP 2.91, HBA 4, HBD 1, PSA 83.55, QED 0.79
Compound (SMILES): O=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1
InChIKey: ACDFAIPTJCDFGF-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 421.46, ALogP 2.88, HBA 8, HBD 0, PSA 93.86, QED 0.47
Compound (SMILES): COc1ccc(C(c2nnnn2Cc2cccs2)N2CCN(c3ccccc3)CC2)cc1OC
InChIKey: XKYQUQDMGJYQSS-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 476.61, ALogP 3.71, HBA 9, HBD 0, PSA 68.54, QED 0.38
Compound (SMILES): COC(=O)NNC(=O)c1ccc(Cl)cc1Cl
InChIKey: MNUSRYPTWRJWQL-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 263.08, ALogP 1.99, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): CSc1nc2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2s1
InChIKey: ZEJHJCWNGMWACN-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 405.35, ALogP 5.13, HBA 5, HBD 1, PSA 59.06, QED 0.61
Compound (SMILES): O=C(O)c1ccc(COc2ccc3c4c(c(=O)oc3c2)CCC4)o1
InChIKey: YDSZVOWSROECBP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 326.3, ALogP 3.15, HBA 5, HBD 1, PSA 89.88, QED 0.74
Compound (SMILES): COC(=O)Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O
InChIKey: XXGAOTSQBKOYBL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 441.67, ALogP 1.53, HBA 8, HBD 0, PSA 88.12, QED 0.45
Compound (SMILES): N=C1C(=O)OCC1c1ccccc1NC(=O)c1ccc(F)cc1
InChIKey: NEGASMKEYQUSFK-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 312.3, ALogP 2.74, HBA 4, HBD 2, PSA 79.25, QED 0.86
Compound (SMILES): CC(C)(C)C1C=C(Sc2ccccc2)C(=O)O1
InChIKey: VMWPFAJHZPXAMW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a Using CHOP2 as the Reporter. (Class of assay: confirmatory) [Related pubchem assays: 2281 (Summary of qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a), 463106 (LOPAC Validation Assay for Inhibitors of Ubiquitin-specific Protease USP2a)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.35, ALogP 3.63, HBA 3, HBD 0, PSA 26.3, QED 0.75
Compound (SMILES): CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)N1CCOCC1
InChIKey: SVQMHNONOBTIGG-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 403.39, ALogP 0.07, HBA 7, HBD 2, PSA 123.27, QED 0.51
Compound (SMILES): CCCCN(C(=O)CSc1nnc(-c2ccc(OC)cc2)n1CC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: SQEWZIXOGBCZIM-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 = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 563.68, ALogP 3.38, HBA 10, HBD 2, PSA 141.13, QED 0.25
Compound (SMILES): O=C(/C=C\Nc1ccccn1)c1ccccc1
InChIKey: WXSJJFDDJPPOOO-LUAWRHEFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 224.26, ALogP 2.89, HBA 3, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2nnc3n2CCS3)cc1
InChIKey: VNFVQSRTHCEODA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.4, ALogP 2.93, HBA 5, HBD 1, PSA 59.81, QED 0.93
Compound (SMILES): Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)no1
InChIKey: XZOVRIZSTJBNMT-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 261.24, ALogP 2.45, HBA 5, HBD 1, PSA 98.27, QED 0.68
Compound (SMILES): C/C(=C\C(=O)Nc1cscc1C)C(=O)O
InChIKey: TZVWKLHESIYNQZ-ZZXKWVIFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 225.27, ALogP 2.03, HBA 3, HBD 2, PSA 66.4, QED 0.77
Compound (SMILES): O=C1c2cccc3cccc(c23)C(=O)N1c1nncs1
InChIKey: CKIQZWMVMKNOSE-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 281.3, ALogP 2.49, HBA 5, HBD 0, PSA 63.16, QED 0.64
Compound (SMILES): CCOc1cccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2F)c1
InChIKey: XPSJQVRUDYJFBP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.48, ALogP 5.49, HBA 2, HBD 1, PSA 45.33, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)COC(=O)Cc2ccc(Cl)cc2)cc1
InChIKey: FDVPOXNAVFLEJS-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 382.83, ALogP 1.71, HBA 5, HBD 2, PSA 115.56, QED 0.74