lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)nc(NN)n1
InChIKey: RFKCQKWRFAJRPY-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 140.15, ALogP -0.22, HBA 5, HBD 3, PSA 84.06, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2nc(C)nc(NCc3ccccc3)n2)n1
InChIKey: BXOAVGAZRAHKOK-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 294.36, ALogP 2.59, HBA 6, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(NCCc1ccccc1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: PNWLIGGQZQMFPW-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 409.45, ALogP 5.12, HBA 5, HBD 1, PSA 81.16, QED 0.42
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccco3)o2)cc1
InChIKey: CYTYQVPACRJHSZ-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 416.46, ALogP 3.15, HBA 7, HBD 1, PSA 118.54, QED 0.68
Compound (SMILES): CC(Cc1nnc(S)o1)c1ccccc1
InChIKey: NYRWGKXSCPJOSZ-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 220.3, ALogP 2.7, HBA 4, HBD 1, PSA 38.92, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIKey: LVGCJRGHPRFRRU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 402.47, ALogP 2.19, HBA 5, HBD 1, PSA 84.94, QED 0.83
Compound (SMILES): COc1cc2c(C(=O)NCCCOC(C)C)cn(CC(C)C)c(=O)c2cc1OC
InChIKey: IQMHZONKQKUEDR-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 404.51, ALogP 3.22, HBA 6, HBD 1, PSA 78.79, QED 0.62
Compound (SMILES): CC(C)c1ccc(NC(=O)CCC(=O)NCc2ccco2)cc1
InChIKey: OLVXWHRQMKZSCQ-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 314.39, ALogP 3.44, HBA 3, HBD 2, PSA 71.34, QED 0.82
Compound (SMILES): CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)CCc1nc(O)c2c3c(sc2n1)CCCC3
InChIKey: RWZSBSKJBCGVNO-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 493.42, ALogP 4.61, HBA 6, HBD 2, PSA 95.42, QED 0.52
Compound (SMILES): O=C(C1=C(O)C(=O)N(CCN2CCOCC2)C1c1cccnc1)c1ccccc1
InChIKey: CDMBHVHZMCFRFN-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 393.44, ALogP 1.99, HBA 6, HBD 1, PSA 82.97, QED 0.76
Compound (SMILES): COc1cc(Cl)c(C)cc1NC(=O)CCc1c(C)nc2cc(-c3cccc(F)c3)nn2c1C
InChIKey: MFIQFNNJBLWCNZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.94, ALogP 5.69, HBA 5, HBD 1, PSA 68.52, QED 0.4
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)COC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: APHWRVSVSHOGEV-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 361.87, ALogP 4.35, HBA 3, HBD 1, PSA 55.4, QED 0.81
Compound (SMILES): CC1CC(N(C(=O)C2CC2)c2ccccc2)c2ccccc2N1C(=O)C1CC1
InChIKey: KNWDGZUFTMYBGN-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 374.48, ALogP 4.71, HBA 2, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(OC)ccc2nc1O
InChIKey: BUJFXSGOEVXLLM-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 394.43, ALogP 3.62, HBA 6, HBD 1, PSA 81.12, QED 0.69
Compound (SMILES): CCC(C)(C)NC(=O)C(NS(=O)(=O)c1cccs1)c1ccccc1
InChIKey: AHXFQSWEMNGFIN-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.51, ALogP 3.07, HBA 4, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=P(Cc1cc[n+]([O-])cc1)(c1ccccc1)c1ccccc1
InChIKey: BZDWFAMYTCYOIG-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 309.31, ALogP 2.83, HBA 2, HBD 0, PSA 44.01, QED 0.42
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1
InChIKey: IGLJCKQAYGGEOU-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 344.39, ALogP 2.45, HBA 4, HBD 1, PSA 83.55, QED 0.86
Compound (SMILES): N#CCOc1nc(N2CCCCC2)nc(N2CCCCC2)n1
InChIKey: GOTLTGMWRSQGGQ-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 302.38, ALogP 1.75, HBA 7, HBD 0, PSA 78.17, QED 0.84
Compound (SMILES): CCOc1ccccc1CNS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2C
InChIKey: HCKSQSCPQMAIRN-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 388.49, ALogP 2.82, HBA 4, HBD 1, PSA 75.71, QED 0.83
Compound (SMILES): CCOc1ccc(-n2c(=S)sc3c(O)nc(SCC(=O)NCc4ccco4)nc32)cc1
InChIKey: NHTKFQSVGUXBFO-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.59, ALogP 4.32, HBA 10, HBD 2, PSA 102.41, QED 0.22
Compound (SMILES): CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1
InChIKey: AKRPAQKETSFDFC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 303.43, ALogP 2.78, HBA 4, HBD 1, PSA 56.13, QED 0.93
Compound (SMILES): O=[N+]([O-])c1cccc2nc(-c3ccccc3)c(-c3ccccc3)nc12
InChIKey: NFPAOZPFNYQIBX-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 327.34, ALogP 4.87, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): COc1ccccc1-c1cc2ccccc2[nH]1
InChIKey: GYUBKMFGRAIVMZ-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 223.28, ALogP 3.84, HBA 1, HBD 1, PSA 25.02, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(/C=C(\c2nc3ccccc3[nH]2)S(=O)(=O)c2ccccc2)cc1
InChIKey: HAOWQUGPZHOGRT-HAVVHWLPSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 416.55, ALogP 5.83, HBA 3, HBD 1, PSA 62.82, QED 0.46
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc(F)cc1
InChIKey: KRDTXVDRSMOVKQ-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 312.37, ALogP 4.57, HBA 4, HBD 1, PSA 41.99, QED 0.72
Compound (SMILES): CCCCCN(C(=O)CCC(=O)OCCOc1cccc(Cl)c1)c1c(N)n(CCCC)c(=O)[nH]c1=O
InChIKey: ZCYXTMKVEGMLJB-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 523.03, ALogP 3.5, HBA 8, HBD 2, PSA 136.72, QED 0.27
Compound (SMILES): Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)cs2)cc1
InChIKey: YNSXGMVLWFMRQN-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 364.49, ALogP 3.48, HBA 4, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YFRTVLWDYNZBIR-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 406.42, ALogP 1.6, HBA 7, HBD 2, PSA 142.7, QED 0.32
Compound (SMILES): COc1ccc(S(=O)(=O)NCCc2ccc(F)cc2)cc1
InChIKey: RLQQYSQINPNPQI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.36, ALogP 2.36, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): CCN1CCOC(=O)C1CC(=O)Nc1ccc(Br)cc1
InChIKey: XVTPECMEHNAGKP-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 341.21, ALogP 2.03, HBA 4, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): Cn1c(SCC2CCCO2)nnc1-c1ccncc1
InChIKey: QAPZNXSUCZRYNF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 276.37, ALogP 2.15, HBA 6, HBD 0, PSA 52.83, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1CNC(=O)CCc1nc(-c2ccc(C)cc2)no1
InChIKey: QLSWFNQHDULUMY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 430.3, ALogP 4.07, HBA 5, HBD 1, PSA 77.25, QED 0.61
Compound (SMILES): CC(C)Nc1ccc(Nc2ccccc2)cc1
InChIKey: OUBMGJOQLXMSNT-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 226.32, ALogP 4.25, HBA 2, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1OC
InChIKey: VIOOBAWLGBGQHW-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 441.55, ALogP 0.65, HBA 6, HBD 1, PSA 97.41, QED 0.64
Compound (SMILES): COc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIKey: ICSHLXOIOCNYGL-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 494.6, ALogP 4.43, HBA 9, HBD 1, PSA 87.5, QED 0.36
Compound (SMILES): Cn1c(/C(C#N)=C(\O)c2cccc(F)c2)nc2ccccc21
InChIKey: ZYKSBMGLPBGJBF-SSZFMOIBSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 293.3, ALogP 3.66, HBA 4, HBD 1, PSA 61.84, QED 0.58
Compound (SMILES): COc1cccc(C(=O)CC(C#N)c2ccc(F)cc2)c1
InChIKey: MQOVNIPNHHLRQI-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 283.3, ALogP 3.71, HBA 3, HBD 0, PSA 50.09, QED 0.79
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: GGBKVCLOHXJYCD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.87, ALogP 4.04, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): COC(=O)CC1Sc2ccccc2NC1=O
InChIKey: ZAQAENJTGPJUEZ-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 237.28, ALogP 1.66, HBA 4, HBD 1, PSA 55.4, QED 0.79
Compound (SMILES): COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccncc1
InChIKey: IOSAGMYFYVFBKO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.39, ALogP 3.01, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(NC(=O)c2ccccc2F)c1
InChIKey: QXKNLFDBQVGELP-UHFFFAOYSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.52, ALogP 2.82, HBA 7, HBD 1, PSA 89.35, QED 0.58
Compound (SMILES): O=C(O)/C(=C\c1cccs1)c1ccc(F)cc1
InChIKey: BBYPOXFMLVHSRL-WQLSENKSSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.28, ALogP 3.51, HBA 2, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCCCN3CCCC3=O)c3ccccc3n2)cc1
InChIKey: YGGPPBYCPHGFDC-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 18040 nM (pChEMBL 4.739999771118164)
Descriptors: MW 403.48, ALogP 3.65, HBA 4, HBD 1, PSA 71.53, QED 0.61
Compound (SMILES): CCC(CC)C(=O)c1c[nH]c(C(=O)OC)c1
InChIKey: OEWHHJMDKQNSNB-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 223.27, ALogP 2.42, HBA 3, HBD 1, PSA 59.16, QED 0.62
Compound (SMILES): CCc1nn2c(-c3ccco3)ccnc2c1-c1ccccc1
InChIKey: BHXDFMWWORYQRI-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 289.34, ALogP 4.22, HBA 4, HBD 0, PSA 43.33, QED 0.57
Compound (SMILES): C=C(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1
InChIKey: ULUBOWWPZXFXIV-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 342.42, ALogP 2.14, HBA 6, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12
InChIKey: JMIAZDVHNCCPDM-QLMFUGSGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 368.43, ALogP 2.06, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): O=C(CNc1cccc(Cl)c1)c1ccc(Br)cc1
InChIKey: YBAUDKRGULSXJG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule antagonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays: 2569, 2521 ]
Measurement: IC50 = 14992 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.61, ALogP 4.4, HBA 2, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): N=C(N)N/N=C(\c1ccc(Cl)cc1)C1CC1
InChIKey: SBTASMGULLVIOA-GDNBJRDFSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 236.71, ALogP 1.94, HBA 2, HBD 3, PSA 74.26, QED 0.43
Compound (SMILES): O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1ccncc1
InChIKey: UCOQDPYKLWNFRC-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.41, ALogP 3.96, HBA 6, HBD 1, PSA 77, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(NCCNC(=O)c3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: PWMAWBPGXQJBRC-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 491.34, ALogP 2.22, HBA 9, HBD 2, PSA 116.09, QED 0.38
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(N3CCC(CCN4CCOCC4)CC3)c(C(=O)O)c2)c1
InChIKey: HIWNQFVIWYGQEY-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 451.57, ALogP 3.88, HBA 5, HBD 2, PSA 82.11, QED 0.66
Compound (SMILES): O=C(NNc1ccccc1)C(=O)NNS(=O)(=O)c1ccc(CCCl)cc1
InChIKey: NJMFPIVCPGHDRJ-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.86, ALogP 0.92, HBA 5, HBD 4, PSA 116.4, QED 0.32
Compound (SMILES): O=C(COC(=O)c1ccc(F)cc1)NCCc1ccc(F)cc1
InChIKey: QIMQQBGMYPLLBI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 319.31, ALogP 2.48, HBA 3, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CCCn1nnnc1NC(=O)c1ccc(C)cc1Cl
InChIKey: IWVHKAWULZFAOL-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 279.73, ALogP 2.3, HBA 5, HBD 1, PSA 72.7, QED 0.93
Compound (SMILES): C#CCO[C@@H]1C[C@H](n2cnc3c(O)nc(NC(=O)C(C)C)nc32)O[C@@H]1CO
InChIKey: MKGQZKXZWZMTPE-IJLUTSLNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 375.39, ALogP 0.42, HBA 9, HBD 3, PSA 131.62, QED 0.62
Compound (SMILES): Cc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIKey: HTAWKILCUXVZHX-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 315.72, ALogP 3.26, HBA 5, HBD 0, PSA 78.03, QED 0.54
Compound (SMILES): CC(C)C(O)(C(C)C)C(C)C
InChIKey: IFXNWIUSZUHIDG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 158.28, ALogP 2.69, HBA 1, HBD 1, PSA 20.23, QED 0.67
Compound (SMILES): O=[As](O)(O)c1ccc(/N=N\c2ccc([As](=O)(O)O)cc2)cc1
InChIKey: ITRMROGJSNWFKO-NXVVXOECSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.08
Compound (SMILES): COc1ccccc1N1CCN(C(=O)CNS(=O)(=O)c2ccc(Br)s2)CC1
InChIKey: UDEBKOBVOYCHSY-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 474.4, ALogP 2.15, HBA 6, HBD 1, PSA 78.95, QED 0.69
Compound (SMILES): O=C1CN(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc2N1
InChIKey: VHQPLUILFUNHEY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 333.39, ALogP 3.48, HBA 2, HBD 2, PSA 65.2, QED 0.77
Compound (SMILES): O=C(NC1=NCCS1)c1ccccc1
InChIKey: PCGUVSMZEIQKDI-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 206.27, ALogP 1.52, HBA 3, HBD 1, PSA 41.46, QED 0.76
Compound (SMILES): Cc1nc2ccccc2c(=O)n1Nc1cccc(Cl)c1
InChIKey: SDDOVIHUWROLCN-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 285.73, ALogP 3.23, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): Nn1c(SCc2cccc(Oc3ccccc3)c2)nnc1C(F)(F)F
InChIKey: UHSGBAWJXHVGRN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 366.37, ALogP 4.1, HBA 6, HBD 1, PSA 65.96, QED 0.54
Compound (SMILES): C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1ccc(F)cc1
InChIKey: HZNFZGPPNCRRBX-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 373.48, ALogP 4.23, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): O=C(O)c1cccc(CSc2n[nH]c(-c3ccc(Cl)cc3Cl)n2)c1
InChIKey: YHTHXIKKTWNACQ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 380.26, ALogP 4.77, HBA 4, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(Cc2ccncc2)cc1
InChIKey: JCODKZBVFAGZIN-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 332.4, ALogP 4, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): N=C(N)NCCNC(=N)N.O=S(=O)(O)O
InChIKey: NPQKICOQQSIGIQ-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 144.18, ALogP -2.05, HBA 2, HBD 6, PSA 123.8, QED 0.15
Compound (SMILES): O=C1CN(C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)c2ccccc2N1
InChIKey: LHLUEBQXPGORIA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 419.39, ALogP 2.67, HBA 6, HBD 2, PSA 117.95, QED 0.61
Compound (SMILES): CCN(Cc1cc2cc(C)ccc2nc1O)S(=O)(=O)c1ccccc1
InChIKey: NYKOCMTYCNBHDW-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 356.45, ALogP 3.46, HBA 4, HBD 1, PSA 70.5, QED 0.76
Compound (SMILES): O=C(COc1cccnc1[N+](=O)[O-])Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIKey: BYZOWMTWUFPMTC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.89, ALogP 2.84, HBA 7, HBD 1, PSA 131.74, QED 0.5
Compound (SMILES): CCN(CC)C(=O)c1ccc(N2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIKey: NAQZZKMAGLSCBM-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 360.84, ALogP 3.19, HBA 3, HBD 0, PSA 57.69, QED 0.77
Compound (SMILES): COCCNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
InChIKey: RVSSFFUCBAQLOK-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.44, ALogP 1.06, HBA 7, HBD 1, PSA 84.65, QED 0.75
Compound (SMILES): COc1ccc2nc(N3CCCC(O)C3)c(C#N)cc2c1
InChIKey: AKQJJCHZYOVXGH-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 283.33, ALogP 2.08, HBA 5, HBD 1, PSA 69.38, QED 0.91
Compound (SMILES): CCN(CC)Cc1c(O)c(Cl)cc2c(C)c(C)c(=O)oc12
InChIKey: PUNBKTWSQLGVEG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.79, ALogP 3.61, HBA 4, HBD 1, PSA 53.68, QED 0.88
Compound (SMILES): COc1ccc(OCC(O)CNCCNc2nccc(C(F)(F)F)n2)cc1
InChIKey: STAUVZDEXRLSKJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.37, ALogP 1.95, HBA 7, HBD 3, PSA 88.53, QED 0.54
Compound (SMILES): CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3C2c2ccc(C(C)(C)C)cc2)cc1
InChIKey: JBIFOYRZGHCSSN-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 485.61, ALogP 6.36, HBA 5, HBD 1, PSA 75.29, QED 0.33
Compound (SMILES): Cc1ccc(NC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)cc1Cl
InChIKey: QGFQAXSVAZKPOI-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 487.99, ALogP 5.12, HBA 5, HBD 1, PSA 72.16, QED 0.42
Compound (SMILES): Cc1ccccc1C1NS(=O)(=O)N=C1N
InChIKey: BEGNLJSDDMZXCJ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 225.27, ALogP 0.24, HBA 3, HBD 2, PSA 84.55, QED 0.72
Compound (SMILES): Cc1cc(C(=O)Nc2cccnc2)no1
InChIKey: UMGGLCPRBMHTEY-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 203.2, ALogP 1.63, HBA 4, HBD 1, PSA 68.02, QED 0.8
Compound (SMILES): N#Cc1ccccc1OCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIKey: IRXSUNASVNZAJE-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.42, ALogP 1.86, HBA 5, HBD 1, PSA 85.67, QED 0.81
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1cccc2cccnc12
InChIKey: QXQLIYVEURRKHO-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 428.53, ALogP 2.86, HBA 5, HBD 1, PSA 65.54, QED 0.59
Compound (SMILES): COC(=O)c1cc(Cl)c(NC(=O)C(C)C)cc1OC
InChIKey: MFRDRHQVUHOVGS-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 285.73, ALogP 2.73, HBA 4, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CC(C)(C)c1noc2c1C(c1cccnc1)C(C#N)=C(N)N2
InChIKey: DGCUDDLKLPZPBZ-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 295.35, ALogP 2.62, HBA 6, HBD 2, PSA 100.76, QED 0.84
Compound (SMILES): COc1ccc(NC(=O)CN(C)CC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIKey: QEPIQWXDYFHMSG-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 365.43, ALogP 3.24, HBA 4, HBD 2, PSA 74.43, QED 0.63
Compound (SMILES): CSc1ccc(CCNC(=O)c2cccc3c2C(=O)N(C2CCCCC2)C3)cc1
InChIKey: XEJGOPZHKHBGEH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 408.57, ALogP 4.67, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): O=c1cnc2cncnc2n1Cc1ccc(F)cc1
InChIKey: BLJRMALRTMCERM-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 256.24, ALogP 1.37, HBA 5, HBD 0, PSA 60.67, QED 0.69
Compound (SMILES): Cc1ccc(OCCn2cc(C(=S)N3CCCC3)c3ccccc32)cc1C
InChIKey: OHTQPLXIUBCWHF-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 378.54, ALogP 5.11, HBA 3, HBD 0, PSA 17.4, QED 0.57
Compound (SMILES): CC(C)(C)NC(=O)NC(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
InChIKey: XTCQEZRGFZQIKK-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 489.45, ALogP 3.73, HBA 7, HBD 2, PSA 115.21, QED 0.53
Compound (SMILES): O=C(c1ccccc1)N1CCC(O)(c2cccnc2)CC1
InChIKey: DWWJQXIZXPVBRS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.34, ALogP 2.21, HBA 3, HBD 1, PSA 53.43, QED 0.92
Compound (SMILES): O=C(CCNS(=O)(=O)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: QYNBJTUWSWPSIC-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 463.6, ALogP 3.29, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CC(C)=CCc1c(O)cc(C)oc1=O
InChIKey: COFJZDUAVQUGRU-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 = 10 nM (pChEMBL 8)
Descriptors: MW 194.23, ALogP 2.16, HBA 3, HBD 1, PSA 50.44, QED 0.73