lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccco2)c1
InChIKey: IBZQXNVRFPZQLW-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 5 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00482
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2). (Class of assay: confirmatory) 
Measurement: IC50  6040 nM (pChEMBL 5.218999862670898)
Descriptors: MW 328.37, ALogP 3.31, HBA 5, HBD 1, PSA 71.78, QED 0.87
Compound (SMILES): Cl.Nc1c2c(nc3ccccc13)CCCC2.O
InChIKey: PXGRMZYJAOQPNZ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 198.27, ALogP 2.7, HBA 2, HBD 1, PSA 38.91, QED 0.71
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)Cc2ccccc2)cc1
InChIKey: LARASQYZTMCTHB-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.58, ALogP 4.19, HBA 3, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): FC(F)Sc1ccc(NC(S)=NC2CCCC2)cc1
InChIKey: IPJIVSWPVAKUEK-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 302.42, ALogP 4.64, HBA 2, HBD 2, PSA 24.39, QED 0.37
Compound (SMILES): O=C(COC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)Nc1nc2ccccc2s1
InChIKey: GCNCFLNUBXHIQK-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 414.4, ALogP 2.12, HBA 8, HBD 2, PSA 140.53, QED 0.34
Compound (SMILES): SC1=NC[C@H](CC2CCCCC2)N1CCCCC1CCCCC1
InChIKey: GMAAOHUBPTUOMJ-IBGZPJMESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 336.59, ALogP 5.68, HBA 2, HBD 1, PSA 15.6, QED 0.47
Compound (SMILES): COc1ccccc1CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1
InChIKey: ICFHGDDPNDHGAB-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.42, ALogP 3.91, HBA 6, HBD 1, PSA 81.43, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12
InChIKey: UBXXLHDNZJPBQL-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 418.42, ALogP 5.23, HBA 4, HBD 2, PSA 80.57, QED 0.45
Compound (SMILES): COc1ccc(C(=O)COC(=O)c2cc(-c3ccccc3)nc3c(C)cccc23)cc1
InChIKey: HGXBPTMDTGHWSJ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 411.46, ALogP 5.26, HBA 5, HBD 0, PSA 65.49, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CSc1nc2ccc(NC(=O)c3ccco3)cc2s1
InChIKey: OWXSFACNCLLUKO-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 423.52, ALogP 5.18, HBA 6, HBD 2, PSA 84.23, QED 0.42
Compound (SMILES): CCOC(=O)CNc1nc2ccccc2n2c(C)nnc12
InChIKey: ZODULXSYDSJPPU-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 285.31, ALogP 1.56, HBA 7, HBD 1, PSA 81.41, QED 0.73
Compound (SMILES): CCc1ccc(C2C(C(=O)Nc3ccccc3C)=C(C)Nc3nc(SCc4cccc(OC)c4)nn32)cc1
InChIKey: WXUKUOKJEAJXLY-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 525.68, ALogP 6.38, HBA 7, HBD 2, PSA 81.07, QED 0.26
Compound (SMILES): Nc1ccc2nc(-c3ccc(O)cc3)sc2c1
InChIKey: YEVCXKRHVCSALM-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 242.3, ALogP 3.25, HBA 4, HBD 2, PSA 59.14, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(CSCC(=O)Nc3cc(C)on3)c(C)o2)cc1
InChIKey: TVXOGABGCACENH-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 357.44, ALogP 4.13, HBA 6, HBD 1, PSA 81.16, QED 0.71
Compound (SMILES): CCN1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4cccc(OC)c4OC)ccc3n2)CC1
InChIKey: XKABEZNWSNKCAL-FMIVXFBMSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 460.58, ALogP 4.35, HBA 6, HBD 1, PSA 66.93, QED 0.53
Compound (SMILES): O=S(=O)(Nc1n[nH]c(SCc2ccc(Cl)cc2)n1)c1ccc(F)cc1
InChIKey: AVBUBXLCRJIBOT-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.87, ALogP 3.69, HBA 5, HBD 2, PSA 87.74, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(NC(=S)NC(=O)/C=C/c3ccco3)n2)cc1Br
InChIKey: HJFJCBBHALKYHB-FNORWQNLSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 464.37, ALogP 4.7, HBA 6, HBD 2, PSA 76.39, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)c2c[nH]nc2-c2cc(Cl)ccc2O)cc1
InChIKey: JEMOKNWRGGZHTL-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 312.76, ALogP 3.98, HBA 3, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIKey: HUGZHRITOGAUES-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 472.52, ALogP 2.36, HBA 7, HBD 2, PSA 145.67, QED 0.5
Compound (SMILES): CC(C)(C)[Si](OCC[C@@H]1C[C@@]1(C)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: SXADWRBTYKWPET-RWBYEFGYSA-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 643.88
Compound (SMILES): Cc1cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1
InChIKey: ISKKHUSIKPRBKI-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 401.92, ALogP 3.71, HBA 4, HBD 0, PSA 53.51, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIKey: DEIZXTGKXXFXFL-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 351.28, ALogP 4.32, HBA 3, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCc1ccco1
InChIKey: NFPWMFOKCHHHJH-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 343.81, ALogP 3.72, HBA 4, HBD 1, PSA 60.06, QED 0.77
Compound (SMILES): COc1ccc(-n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc2-c2ccc(O)cc2)cc1
InChIKey: WQEXMZLLQBLKFD-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 517.64, ALogP 5.19, HBA 9, HBD 2, PSA 113.06, QED 0.32
Compound (SMILES): CCCCCCCCCCOC(=O)Cn1c(COc2cccc(OC)c2)[n+](C)c2ccccc21.[Cl-]
InChIKey: POMRPOHQRZDQEB-UHFFFAOYSA-M
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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 467.63, ALogP 5.74, HBA 5, HBD 0, PSA 53.57, QED 0.16
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(NC(=O)C3CCCO3)cc2)cc1
InChIKey: XIBJSPUTXQKXSI-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 354.41, ALogP 2.74, HBA 4, HBD 2, PSA 76.66, QED 0.84
Compound (SMILES): COc1ccc(C(=O)NCc2ccc3c(c2)cc(C)n3C)cc1OC
InChIKey: IEOYMQNPCYYMOR-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 338.41, ALogP 3.43, HBA 4, HBD 1, PSA 52.49, QED 0.78
Compound (SMILES): O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccc(Cl)cc1)N1CCc2ccccc21
InChIKey: NGQVATHSGUVREK-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 486.98, ALogP 5.2, HBA 5, HBD 1, PSA 70.99, QED 0.28
Compound (SMILES): CN(C)CCN(Cc1ccccc1)c1nccc(N(C)C)c1C#N.O.O=C(O)C(=O)O
InChIKey: LFVUNCBBLBQWMN-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 323.44, ALogP 2.59, HBA 5, HBD 0, PSA 46.4, QED 0.78
Compound (SMILES): Cc1ccn2c(Nc3ccccc3C)c(-c3ccncc3)nc2c1
InChIKey: XVPREPSMZRTURU-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.39, ALogP 4.76, HBA 4, HBD 1, PSA 42.22, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)c(C)o1
InChIKey: CKICKGJQKLEXKE-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 366.41, ALogP 2.18, HBA 4, HBD 0, PSA 70.83, QED 0.83
Compound (SMILES): CCOc1cc(CNCC(C)C)cc(Cl)c1OCc1ccccc1
InChIKey: VCFMSCYCPPBCCW-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 347.89, ALogP 5.06, HBA 3, HBD 1, PSA 30.49, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1
InChIKey: HCUCNRKKHBZIBP-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 416.53, ALogP 3.04, HBA 6, HBD 1, PSA 92.26, QED 0.71
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCNCC2)c2ncccc12
InChIKey: NOFLBEAANHNPIK-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 258.28, ALogP 1.55, HBA 5, HBD 1, PSA 71.3, QED 0.65
Compound (SMILES): CCc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1
InChIKey: BPEYQIGDZDKSQE-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 261.35, ALogP 2.65, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): COCCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccco1
InChIKey: YNYYEZARXCQMJN-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.4, ALogP 2.21, HBA 9, HBD 1, PSA 108.21, QED 0.61
Compound (SMILES): COc1cc(C(N)=O)cc(Br)c1OCc1ccccc1
InChIKey: JWPHLSPDSGOABO-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 336.19, ALogP 3.14, HBA 3, HBD 1, PSA 61.55, QED 0.91
Compound (SMILES): CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O
InChIKey: BXRBGOJTQNIZTB-JXMROGBWSA-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 404.26, ALogP 3.76, HBA 5, HBD 1, PSA 64.63, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CCCC3)o2)cc1
InChIKey: LOPHXISOMOWIQA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 333.41, ALogP 2.8, HBA 4, HBD 0, PSA 67.59, QED 0.86
Compound (SMILES): O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21
InChIKey: MZDIPYDFGOOSTH-WQRHYEAKSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 369.35, ALogP 3.27, HBA 5, HBD 0, PSA 65.07, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccco2)C1=O
InChIKey: CLGPSOLUJLXRCT-GZTJUZNOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 337.38, ALogP 3.77, HBA 5, HBD 0, PSA 59.75, QED 0.48
Compound (SMILES): O=S(=O)(c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1)N1CCOCC1
InChIKey: AZQAZYFKYDDSGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Mus musculus
UniProt: P35363
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A). (Class of assay: confirmatory) 
Measurement: EC50  481.01 nM (pChEMBL 6.317999839782715)
Descriptors: MW 461.58, ALogP 1.27, HBA 7, HBD 1, PSA 82.55, QED 0.63
Compound (SMILES): O=C(O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: AADVZSXPNRLYLV-XKLXXKPTSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 340.42, ALogP 2.56, HBA 3, HBD 3, PSA 76.56, QED 0.75
Compound (SMILES): O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1CCN(c2ccccc2)CC1
InChIKey: BWWWGDHMSLJEHB-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 410.41, ALogP 4.07, HBA 3, HBD 0, PSA 32.78, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNC(=O)c2ccc(Cl)cc2)no1
InChIKey: SWAKDKCGJNRDSX-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 321.76, ALogP 2.7, HBA 4, HBD 2, PSA 84.23, QED 0.83
Compound (SMILES): O=C(C#Cc1ccccc1)c1cccc([N+](=O)[O-])c1
InChIKey: JODIUOIVYGKAJH-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 251.24, ALogP 2.83, HBA 3, HBD 0, PSA 60.21, QED 0.36
Compound (SMILES): O=Cc1ccc2cccnc2n1
InChIKey: TXEQVJDZTRPUKO-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 158.16, ALogP 1.44, HBA 3, HBD 0, PSA 42.85, QED 0.59
Compound (SMILES): O=P(OC1CCCCC1)(OC1CCCCC1)C(O)c1c(Cl)cccc1Cl
InChIKey: GINDWFFJWYJLCA-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.3, ALogP 6.88, HBA 4, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): COc1ccc2nc(O)c(CNc3cccc(C)c3)cc2c1
InChIKey: JHPWKJXYSKRTOZ-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 294.35, ALogP 3.87, HBA 4, HBD 2, PSA 54.38, QED 0.77
Compound (SMILES): Cc1nc2cnc(Nc3ccccc3)nc2n(Cc2ccc(F)cc2)c1=O
InChIKey: UZJZTTGUJNFDOI-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 = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.38, ALogP 3.43, HBA 6, HBD 1, PSA 72.7, QED 0.6
Compound (SMILES): Cc1oc(-c2cccc(Br)c2)nc1CN1CCC(C(=O)NCc2ccccc2)CC1
InChIKey: FJJHSSCSMUBXDC-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 468.4, ALogP 4.94, HBA 4, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): COC(=O)c1sccc1NC(=O)COc1ccc(C)cc1
InChIKey: IKJGDNLLNFQAAB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.36, ALogP 2.86, HBA 5, HBD 1, PSA 64.63, QED 0.86
Compound (SMILES): CCOc1ccc(N/C=C/C(=O)c2ccc(OC)cc2)cc1
InChIKey: MFYHNUBVYBISRF-OUKQBFOZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 297.35, ALogP 3.9, HBA 4, HBD 1, PSA 47.56, QED 0.62
Compound (SMILES): O=C(COC(=O)c1ccccn1)Nc1nc(-c2ccccc2)cs1
InChIKey: ZREQUJLVCUBZKW-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 339.38, ALogP 3, HBA 6, HBD 1, PSA 81.18, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C2C3=C(O)OCC3=Nc3cc4c(cc32)OCO4)c1
InChIKey: GQXPISYBJOLKKZ-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 367.36, ALogP 3.45, HBA 7, HBD 1, PSA 78.74, QED 0.9
Compound (SMILES): CS(=O)(=O)N(CC(=O)Nc1cc(Cl)ccc1Cl)c1ccccc1Cl
InChIKey: NQFLYAOFEUVUQL-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 = 141.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.71, ALogP 4.05, HBA 3, HBD 1, PSA 66.48, QED 0.81
Compound (SMILES): CCOC(=O)c1sc(-c2ccccc2)cc1NC(=O)Nc1ccccc1
InChIKey: VPSVJLJRICXYCN-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 366.44, ALogP 5.24, HBA 4, HBD 2, PSA 67.43, QED 0.61
Compound (SMILES): Cc1cc(C(=O)OCC(=O)NCc2ccc(Cl)cc2)c(C)o1
InChIKey: IIOAGLXDHAWAOX-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.76, ALogP 3.02, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): Cc1cc2c(c(=O)n1CCc1ccccc1)C(C(C)C)C(C#N)=C(N)O2
InChIKey: KUPVBGDOEINQAG-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 349.43, ALogP 3.23, HBA 5, HBD 1, PSA 81.04, QED 0.92
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VQLQAWVTLLYPRG-HWKANZROSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 381.43, ALogP 3.15, HBA 6, HBD 0, PSA 68.08, QED 0.57
Compound (SMILES): CC(=O)Cn1c(CN2CC(C)CC(C)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: LYRLWQRDYNGJHD-UHFFFAOYSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 361.45, ALogP 0.5, HBA 8, HBD 0, PSA 82.13, QED 0.79
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc34)CC2)c1
InChIKey: NDBPTHZQTYFHDX-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 498.59, ALogP 4.46, HBA 8, HBD 1, PSA 102.24, QED 0.39
Compound (SMILES): Cc1ccccc1CNC(=O)Cc1cccs1
InChIKey: NDLIYRZNDMHSAJ-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 245.35, ALogP 2.92, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(CSc2ncnc3ccccc23)cc1
InChIKey: ASJHYRFMIAWWIV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 266.37, ALogP 4.23, HBA 3, HBD 0, PSA 25.78, QED 0.52
Compound (SMILES): CCN(C(=O)CSc1nc2ccccc2n1CCc1ccccc1)C1CCS(=O)(=O)C1
InChIKey: SFRHFUIMKPUUHP-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 457.62, ALogP 3.41, HBA 6, HBD 0, PSA 72.27, QED 0.48
Compound (SMILES): COc1ccc(Cl)cc1C(=O)NCCS(=O)(=O)N1CCN(c2ccccc2OC)CC1
InChIKey: HXEIKTUTYPJIKG-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.98, ALogP 2.24, HBA 6, HBD 1, PSA 88.18, QED 0.64
Compound (SMILES): Cc1cc2cc(C(c3nnnn3Cc3ccccc3)N3CCc4ccccc43)c(O)nc2cc1C
InChIKey: IUPBQNFCRDZGMN-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 462.56, ALogP 4.74, HBA 7, HBD 1, PSA 79.96, QED 0.41
Compound (SMILES): Cc1ccc(CN2CCSc3ccc(C(=O)Nc4cc(C)cc(C)c4)cc32)cc1
InChIKey: PDDJZTXWKNHKGA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.56, ALogP 5.98, HBA 3, HBD 1, PSA 32.34, QED 0.58
Compound (SMILES): COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)NCC3CCCO3)c2)cc1
InChIKey: WFMYJTVBTDDCOW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 404.49, ALogP 2.43, HBA 5, HBD 1, PSA 84.94, QED 0.77
Compound (SMILES): O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccco1
InChIKey: OWALJILDGUWVSG-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 331.4, ALogP 2.24, HBA 5, HBD 2, PSA 66.74, QED 0.84
Compound (SMILES): Cc1ccn2cc(CSc3ccccc3N)nc2c1
InChIKey: NQKWSEYPMQDGSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 269.37, ALogP 3.52, HBA 4, HBD 1, PSA 43.32, QED 0.58
Compound (SMILES): CCCc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1
InChIKey: XHYJWQYODXHYBK-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 283.33, ALogP 2.51, HBA 4, HBD 1, PSA 77.57, QED 0.4
Compound (SMILES): Nc1cc(O)nc(SCc2nnnn2-c2ccc(Cl)cc2)n1
InChIKey: ZLNNDOVKLAIOPC-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 335.78, ALogP 1.69, HBA 9, HBD 2, PSA 115.63, QED 0.55
Compound (SMILES): CCCCOc1ccccc1Cn1c(=O)sc2ccccc21
InChIKey: NHCGYZFKPZYTDY-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 313.42, ALogP 4.29, HBA 4, HBD 0, PSA 31.23, QED 0.64
Compound (SMILES): CCCNC(=O)C[S+]([O-])Cc1nc(-c2ccc(OC)cc2)oc1C
InChIKey: PMYPTYKRLZGYCX-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.44, ALogP 2.43, HBA 5, HBD 1, PSA 87.42, QED 0.74
Compound (SMILES): CC(C)CCNC(=O)C1C2C=CC3(CN(Cc4ccccc4Cl)C(=O)C13)O2
InChIKey: LJJDMVUTPBDCCC-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 388.9, ALogP 2.78, HBA 3, HBD 1, PSA 58.64, QED 0.76
Compound (SMILES): COC(=O)c1ccc(Oc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
InChIKey: NDYUJMGUQAHBAG-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.39, ALogP 1.35, HBA 9, HBD 0, PSA 89.91, QED 0.73
Compound (SMILES): COc1ccc(CNc2nc(-c3ccc(C(=O)N(C)C)cc3)nc3ccccc23)c(OC)c1
InChIKey: LATAUOIADSTLRG-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 442.52, ALogP 4.63, HBA 6, HBD 1, PSA 76.58, QED 0.45
Compound (SMILES): CCc1ccccc1Nc1nn2c(=O)c3ccc(C(=O)NCc4cccs4)cc3nc2s1
InChIKey: NJBSCOBITBTGDQ-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 461.57, ALogP 4.6, HBA 8, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): CC1CCC(NC(=O)CNC(=O)c2cccs2)CC1
InChIKey: ZEWBBMFZUPEMKQ-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 280.39, ALogP 2.17, HBA 3, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): CC(=O)c1ccc(N=C2C(=O)Nc3ccccc32)cc1
InChIKey: FCWMWSGRELKPLH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1966, AID2569]
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 264.28, ALogP 2.96, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): COc1cccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1
InChIKey: DYMPFKAJGNBRJR-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 398.5, ALogP 4.55, HBA 5, HBD 1, PSA 80.67, QED 0.75
Compound (SMILES): CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1ccccn1
InChIKey: WHUYWPIBTXQTOE-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 410.52, ALogP 1.87, HBA 5, HBD 1, PSA 74.77, QED 0.68
Compound (SMILES): CN1CCN(C(=O)c2cnn(-c3cccc(F)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIKey: RCTGDEPBJGHDKR-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 471.58, ALogP 3.51, HBA 6, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C2NC(=O)NC(C)=C2C(=O)OC)cc1
InChIKey: SPURACWMXDMKDS-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 460.53, ALogP 4.52, HBA 6, HBD 2, PSA 94.48, QED 0.38
Compound (SMILES): CCn1c(SCC(=O)N=Nc2c(O)[nH]c3ccccc23)nc2ccccc21
InChIKey: AFUXHFILVWPRCB-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 379.45, ALogP 4.65, HBA 6, HBD 2, PSA 95.63, QED 0.39
Compound (SMILES): CCC(=O)c1ccc(OCC(=O)OCC(=O)c2cc(C)n(C)c2C)cc1
InChIKey: ITBKFKCCVXVEBO-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 357.41, ALogP 3.04, HBA 6, HBD 0, PSA 74.6, QED 0.54
Compound (SMILES): COc1cc2c(cc1NC(=O)C(C)OC(=O)/C=C/c1ccc(OC(F)F)cc1)oc1ccccc12
InChIKey: CKDXYSAQOXRATD-FMIVXFBMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 481.45, ALogP 5.78, HBA 6, HBD 1, PSA 87, QED 0.25
Compound (SMILES): Nc1cccnc1Sc1ccc([N+](=O)[O-])cn1
InChIKey: JVOKFXMOTGUTFQ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 248.27, ALogP 2.12, HBA 6, HBD 1, PSA 94.94, QED 0.66
Compound (SMILES): Cn1ncc(Cl)c1C(=O)Nc1cccc(Cl)c1
InChIKey: IUOVROCELBMJTJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 270.12, ALogP 2.98, HBA 3, HBD 1, PSA 46.92, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2nnc(-c3ccc(C(C)(C)C)cc3)s2)c1
InChIKey: MATLLOFWKDJLHC-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 351.48, ALogP 5.06, HBA 4, HBD 1, PSA 54.88, QED 0.72
Compound (SMILES): Cc1ccc(-c2noc(-c3ccccc3C(=O)NCC3CCCO3)n2)cc1
InChIKey: GLQZRHCNYAPSCY-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 363.42, ALogP 3.62, HBA 5, HBD 1, PSA 77.25, QED 0.75