lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(Cl)c(N2C(=O)C(Cl)=C(Cl)C2=O)c1Cl
InChIKey: SOFIANAGPMORIU-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.98, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): Cc1ccc(N)cc1Cl
InChIKey: RQKFYFNZSHWXAW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 141.6, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.55
Compound (SMILES): Cc1ccc2nc3c(c(Nc4ccc(O)cc4)c2c1)CCC3.Cl
InChIKey: RJIVFNLWIKPYDF-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  38980 nM (pChEMBL 4.408999919891357)
Descriptors: MW 290.37, ALogP 4.48, HBA 3, HBD 2, PSA 45.15, QED 0.68
Compound (SMILES): O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)N1CCN(c2ccccc2)CC1
InChIKey: ZXJXOZVXUNFEKP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 541.65, ALogP 4.85, HBA 6, HBD 0, PSA 68.58, QED 0.45
Compound (SMILES): O=C1C(Cl)=C(N2CCOCC2)C(=O)N1c1ccccc1F
InChIKey: BZJAXBJYQYDDTI-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 310.71, ALogP 1.48, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN(c1ccc(C(=O)Nc2nccs2)cc1)S(=O)(=O)c1ccccc1
InChIKey: LJZYYSIPPKMYER-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ]
Measurement: IC50 = 46920 nM (pChEMBL 4.329999923706055)
Descriptors: MW 373.46, ALogP 3.22, HBA 5, HBD 1, PSA 79.37, QED 0.74
Compound (SMILES): O=C(NNc1ccccc1[N+](=O)[O-])NC1CCCCC1
InChIKey: MQHLNORRFJSWRK-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 278.31, ALogP 2.55, HBA 4, HBD 3, PSA 96.3, QED 0.58
Compound (SMILES): CN(C)c1ncnc2ccc(-c3ccoc3)cc12
InChIKey: RXFCRZSBAMHUMY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 239.28, ALogP 2.96, HBA 4, HBD 0, PSA 42.16, QED 0.69
Compound (SMILES): N#CCSc1sc(C#N)c(NC(=O)C2CC2)c1-c1ccccc1
InChIKey: HYWXJPIEFHSGNB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 339.45, ALogP 4.25, HBA 5, HBD 1, PSA 76.68, QED 0.83
Compound (SMILES): Cc1ccc(Nc2nc(N)nc(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)n2)cc1Cl
InChIKey: GCAQITKQIFCUJH-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 467.96, ALogP 3.21, HBA 9, HBD 2, PSA 101.66, QED 0.57
Compound (SMILES): CC(O)/C=C/c1cccc[n+]1C.[I-]
InChIKey: OZOUGNRGRPGZJG-UHDJGPCESA-M
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 164.23, ALogP 0.91, HBA 1, HBD 1, PSA 24.11, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1CCCCc1ccccc1
InChIKey: FFWJGCZSJMMGEI-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 273.38, ALogP 1.69, HBA 5, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CCCc1nn(-c2cc(Cl)ccc2OC)c2c1C(=O)CC(C)(C)C2
InChIKey: IVWWDZVJBBHMPU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 346.86, ALogP 4.64, HBA 4, HBD 0, PSA 44.12, QED 0.81
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2)cc1
InChIKey: BZNPZORSSGQUPW-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 305.36, ALogP 2.16, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): Fc1ccc(-n2nnc(-c3cnc4ccccc4c3)n2)cc1
InChIKey: ISVBADRGPSRSQJ-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 291.29, ALogP 3.02, HBA 5, HBD 0, PSA 56.49, QED 0.57
Compound (SMILES): COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)ccc1OCc1ccc(C(=O)O)cc1
InChIKey: XJWSSQDYOWIMML-MOSHPQCFSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 428.44, ALogP 4.52, HBA 5, HBD 2, PSA 108.65, QED 0.4
Compound (SMILES): COc1cccc2c1[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@H](C(=O)O)[C@@H]([C@@H]1C2)N3C
InChIKey: YGWHMSNGVVTUIT-ZOTZHQQFSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 357.41, ALogP 0.63, HBA 6, HBD 2, PSA 97.03, QED 0.82
Compound (SMILES): CNC(=O)c1sc(SC)cc1-c1ccc(Cl)cc1
InChIKey: KWZHBTHVHGVQHG-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 297.83, ALogP 4.15, HBA 3, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1
InChIKey: MAFMQEKGGFWBAB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 603.75, ALogP 2.83, HBA 12, HBD 1, PSA 121.4, QED 0.1
Compound (SMILES): COc1ccc2nc(Nc3nc(O)cc(CSc4nc5ccccc5[nH]4)n3)nc(C)c2c1
InChIKey: XWSYQZVZZMFGFW-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 445.51, ALogP 4.35, HBA 9, HBD 3, PSA 121.73, QED 0.33
Compound (SMILES): CCOC(=O)C1=C(CSc2nc3c(cc2C#N)CN(C)CC3)OC(N)=C(C#N)C1c1ccncc1
InChIKey: IINDGZZTWBXFNN-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 488.57, ALogP 2.75, HBA 10, HBD 1, PSA 138.15, QED 0.48
Compound (SMILES): COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1
InChIKey: ULBWRFXUHUOWPV-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 323.33, ALogP 3.97, HBA 5, HBD 1, PSA 71.08, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1)c1ccco1
InChIKey: ZJZLUSTYWAHDRA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 381.82, ALogP 4.61, HBA 5, HBD 1, PSA 69.29, QED 0.53
Compound (SMILES): NC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)n1CC1CCCO1
InChIKey: SCUOWPFVYWLNCR-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 451.57, ALogP 1.49, HBA 8, HBD 1, PSA 120.41, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)O)c3n2)cc1
InChIKey: MQXCBBAIUVFEKM-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.26, ALogP 3.42, HBA 4, HBD 1, PSA 67.49, QED 0.79
Compound (SMILES): O=C1[C@@H]2Cc3c([nH]c4ccccc34)C(c3cccc([N+](=O)[O-])c3)N2C(=O)CN1C1CCN(Cc2ccccc2)CC1
InChIKey: STHHMEFBLYHIME-NPHAVVRNSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  3184 nM (pChEMBL 5.497000217437744)
Descriptors: MW 549.63, ALogP 4.43, HBA 5, HBD 1, PSA 102.79, QED 0.29
Compound (SMILES): COc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIKey: CVJFAFVHCJXOOR-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 419.32, ALogP 3.49, HBA 4, HBD 0, PSA 42.01, QED 0.74
Compound (SMILES): CCOc1cc(/C=C\[N+](=O)[O-])ccc1OCC(=O)N1CCOCC1
InChIKey: LTTFPUGEFQUOCA-WAYWQWQTSA-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 336.34, ALogP 1.57, HBA 6, HBD 0, PSA 91.14, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccccc3)n2Cc2ccccc2)n(C)c1=O
InChIKey: RITMCBIAGVNBMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 389.46, ALogP 2.14, HBA 7, HBD 1, PSA 73.85, QED 0.55
Compound (SMILES): Cc1nc2ccc([N+](=O)[O-])cc2c(=O)n1Cc1ccc(Cl)cc1
InChIKey: WYQKJNYZIHBLLC-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  906 nM (pChEMBL 6.043000221252441)
Descriptors: MW 329.74, ALogP 3.31, HBA 5, HBD 0, PSA 78.03, QED 0.55
Compound (SMILES): Cc1cc(C(=O)NCc2cc(C)n(C)n2)sc1-c1ccccc1
InChIKey: ZEARHEKTDPWUDG-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 325.44, ALogP 3.7, HBA 4, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): CCN(C(=O)CSc1ncccc1C(=O)OC(C)C)c1cccc(C)c1
InChIKey: UKPIGHAZWKACNG-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.49, ALogP 4.1, HBA 5, HBD 0, PSA 59.5, QED 0.54
Compound (SMILES): CC(=O)c1ccccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: DVXWKHCUMHCUFT-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): CCOc1cc(C2c3c(C)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O
InChIKey: JZLRHKXCRQSFDX-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 428.29, ALogP 4.33, HBA 4, HBD 2, PSA 78.45, QED 0.65
Compound (SMILES): CCSC1=NC2(CCN(C(=O)NC3CCCCC3)CC2)N=C1c1ccc(OC)cc1
InChIKey: NOYAWIUHLLKCRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 428.6, ALogP 4.48, HBA 5, HBD 1, PSA 66.29, QED 0.77
Compound (SMILES): O=C(O)c1ccc(C(=O)O)cc1
InChIKey: KKEYFWRCBNTPAC-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 166.13, ALogP 1.08, HBA 2, HBD 2, PSA 74.6, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccncc4)ccc1c23
InChIKey: FXHWULXUHJDEOD-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 353.4, ALogP 3.02, HBA 4, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(C(C)C(=O)NCCC4=CCCCC4)nc(C)c3c2C)cc1
InChIKey: BBCFBLREBPKSGV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28464 nM (pChEMBL 4.546000003814697)
Descriptors: MW 433.56, ALogP 4.08, HBA 6, HBD 1, PSA 81.81, QED 0.59
Compound (SMILES): CCC(=O)OCN1C(=O)C=CC1=O
InChIKey: YXEWPGYLMHXLPS-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 183.16, ALogP -0.18, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COC(=O)c1ccc(C23CC4(C2)[C@H](CN(CC2CCCCC2)[C@@H]4c2ccccc2)C3c2ccccc2)cc1
InChIKey: RTXHEHJHOFHRFX-DHQHLYBYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 505.7, ALogP 7.54, HBA 3, HBD 0, PSA 29.54, QED 0.32
Compound (SMILES): CCOc1ccc(N2C(=O)CC(N3CCC(NC(=O)Nc4ccccc4)CC3)C2=O)cc1
InChIKey: WQWDKVAAXRGMOR-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 436.51, ALogP 3, HBA 5, HBD 2, PSA 90.98, QED 0.68
Compound (SMILES): CC(C)c1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccccn2)c2cccnc2)cc1
InChIKey: GERZZVKYSGVCQL-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 5.44, HBA 4, HBD 1, PSA 75.19, QED 0.51
Compound (SMILES): Cc1cc(C)cc(-n2c(=O)c3sccc3n(CC(=O)NCc3ccco3)c2=O)c1
InChIKey: FCISAZWXAPAOHT-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 409.47, ALogP 2.74, HBA 7, HBD 1, PSA 86.24, QED 0.55
Compound (SMILES): O=S(=O)(CCc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: QGFKKILHGCDHML-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 320.8, ALogP 3.23, HBA 3, HBD 1, PSA 62.82, QED 0.8
Compound (SMILES): O=C1CC(c2c[nH]c3ccccc23)C(=O)N1
InChIKey: VNQNEQQYAIPCAQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 214.22, ALogP 1.3, HBA 2, HBD 2, PSA 61.96, QED 0.7
Compound (SMILES): C[C@@H]1C(c2ccc(F)cc2)=NN(c2ccccc2)[C@H]1C(=O)N1CCOC1=O
InChIKey: DZCOYZZMNDSFMD-FZKQIMNGSA-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 367.38, ALogP 3.03, HBA 5, HBD 0, PSA 62.21, QED 0.84
Compound (SMILES): Cc1nn(Cc2ccc(C(=O)N3c4ccc(F)cc4CCC3C)o2)c(C)c1Br
InChIKey: CKTMCUVQVQQRMC-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 446.32, ALogP 5.02, HBA 4, HBD 0, PSA 51.27, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: WYFWERIPJKVISX-GQCTYLIASA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 277.28, ALogP 1.11, HBA 5, HBD 1, PSA 73.86, QED 0.64
Compound (SMILES): O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1[N+](=O)[O-]
InChIKey: KAIBGPKOQXJQPX-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 351.31, ALogP 3.41, HBA 6, HBD 0, PSA 99.65, QED 0.24
Compound (SMILES): CCOc1cccc(OCCCCn2ccnc2)c1
InChIKey: RSLYNSPZRITMBV-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 260.34, ALogP 3.14, HBA 4, HBD 0, PSA 36.28, QED 0.68
Compound (SMILES): Cc1cc(C)c(NC(=O)Cn2nnc(S(=O)(=O)c3ccc(C)c(C)c3)c2N)c(C)c1
InChIKey: SWRVDKGXKWNKFB-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 427.53, ALogP 2.87, HBA 7, HBD 2, PSA 119.97, QED 0.65
Compound (SMILES): Oc1cc(O)nc(SCc2ccc(Cl)cc2)n1
InChIKey: PIGOCPAMJGALOP-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 268.73, ALogP 2.83, HBA 5, HBD 2, PSA 66.24, QED 0.66
Compound (SMILES): CCn1c(SCC(=O)Nc2nc3ccc(C)cc3s2)nc2c(c1=O)SC(C)C2
InChIKey: CIRBSGKDXMXVRN-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 432.6, ALogP 3.95, HBA 8, HBD 1, PSA 76.88, QED 0.49
Compound (SMILES): N#Cc1ccc(OCc2nnc(SCC(=O)N3CCCc4ccccc43)n2-c2ccccc2)cc1
InChIKey: VUTFWHGHRQIFNE-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 481.58, ALogP 4.79, HBA 7, HBD 0, PSA 84.04, QED 0.35
Compound (SMILES): O=C1c2ccccc2-c2c1cccc2C(=O)N1CCN(C(=O)c2ccco2)CC1
InChIKey: PHNVPXGEIXCTCT-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 386.41, ALogP 3.09, HBA 4, HBD 0, PSA 70.83, QED 0.53
Compound (SMILES): S=C(NCCc1ccccc1)Nc1ccc(Cl)cc1Cl
InChIKey: QSPHYELBTCKGID-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.26, ALogP 4.52, HBA 1, HBD 2, PSA 24.06, QED 0.81
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccco1
InChIKey: HAMXCUKRWMKKRS-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 343.43, ALogP 5.74, HBA 3, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): Cc1ccc(-n2nc(C(=O)O)c3ccccc3c2=O)cc1C
InChIKey: ACAKETVNLPNBBN-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen for STAT1 inhibitors: cell-based high throughput assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1310, 1263, 862, 1303 ]
Measurement: IC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 294.31, ALogP 2.7, HBA 4, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1
InChIKey: ZZSZZRNJRUNDTK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 346.41, ALogP 3.36, HBA 5, HBD 2, PSA 80.57, QED 0.47
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)CCC(=O)NCCO)cc1
InChIKey: LWOFCXIYWOHPMN-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 293.32, ALogP 0.47, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): O=C(Nc1ccc(F)cc1)NC1CCN(Cc2nnnn2Cc2ccco2)CC1
InChIKey: DPICCLBQOGNHAX-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  3580 nM (pChEMBL 5.446000099182129)
Descriptors: MW 399.43, ALogP 2.24, HBA 7, HBD 2, PSA 101.11, QED 0.66
Compound (SMILES): CCCCOC(=O)c1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1
InChIKey: VCRWMKOXJCCNCQ-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.43, ALogP 2.56, HBA 7, HBD 1, PSA 90.29, QED 0.48
Compound (SMILES): O=C(NC(=S)Nc1cccc2ncccc12)c1ccccc1
InChIKey: ZMGIOHDRVGQVCU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.38, ALogP 3.36, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCC(C)C2
InChIKey: FOZWQDASVSXMSS-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 349.48, ALogP 3.9, HBA 5, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIKey: HRVJDGBVFQGLAE-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 499.5, ALogP 3.96, HBA 9, HBD 0, PSA 83.12, QED 0.41
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)NC3(CCCCC3)C2=O)cc1
InChIKey: ZJSOEFXABVVYCZ-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 316.36, ALogP 2.23, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2sc3nc4c(cc3c2N)N2CCC4CC2)cc1OC
InChIKey: VQWCSFAMSFVKOF-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 410.5, ALogP 3.85, HBA 7, HBD 2, PSA 89.71, QED 0.68
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc1OC
InChIKey: YHSHNVSFZSPPTP-PKNBQFBNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 364.45, ALogP 3.8, HBA 4, HBD 1, PSA 52.49, QED 0.65
Compound (SMILES): COc1ccc(Nc2ccc(NC(S)=NCc3ccco3)cc2)cc1
InChIKey: RSSWAHJYFRJZNK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.45, ALogP 4.93, HBA 4, HBD 3, PSA 58.79, QED 0.33
Compound (SMILES): CCc1ccc(C(=O)c2cn(CC(=O)Nc3cccc(OC)c3)c3ccc(OC)cc3c2=O)cc1
InChIKey: DVTPCRCVITUEFU-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 470.53, ALogP 4.45, HBA 6, HBD 1, PSA 86.63, QED 0.38
Compound (SMILES): O=C(COc1ccccc1)NCC(c1cccs1)N1CCOCC1
InChIKey: CRRRSQITUQIUHV-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 346.45, ALogP 2.32, HBA 5, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): O=C(NCc1cccnc1)C1CCCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)C1
InChIKey: HHGRKBSBKSWTSK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  1678.7 nM (pChEMBL 5.775000095367432)
Descriptors: MW 440.55, ALogP 3.59, HBA 6, HBD 1, PSA 67.98, QED 0.48
Compound (SMILES): NCc1ccccc1.O=C(O)NCc1ccccc1
InChIKey: CGABNMAUJREYGO-UHFFFAOYSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 258.32
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(CS(=O)(=O)c3ccccc3C)o2)cc1
InChIKey: DBWIHQYWZHBTRX-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 383.47, ALogP 3.8, HBA 4, HBD 1, PSA 76.38, QED 0.7
Compound (SMILES): C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
InChIKey: DLCVFIMWFKVRTM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.28, ALogP 2.27, HBA 4, HBD 1, PSA 63.6, QED 0.67
Compound (SMILES): CC(=O)Nc1nnc(SCC(=O)NCCOc2ccccc2)s1
InChIKey: PCXCUWFTNWHGTJ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.44, ALogP 1.78, HBA 7, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3cccnc3)n2)s1
InChIKey: CMUXJJAUJIUWNR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in CHO-K1 cells assessed as blockade of 1000 nM 4alphaPDD-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 288.4, ALogP 4.02, HBA 6, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCOc1cc(CNc2ccc(O)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: UCNYYAUURQUGHL-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 418.32, ALogP 6.29, HBA 4, HBD 2, PSA 50.72, QED 0.42
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccc(NC(=O)C(C)C)c1
InChIKey: GKUCSKIIVVLJSG-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 341.37, ALogP 3.75, HBA 4, HBD 2, PSA 101.34, QED 0.64
Compound (SMILES): O=C(c1ccccc1)c1nc2c(n1O)CCCCC2
InChIKey: MTUBOZOUYQCLOH-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 256.3, ALogP 2.62, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3Sc3cc4ccccc4cc32)CC1
InChIKey: JHWISLMTUJNEQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.52, ALogP 4.22, HBA 4, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): O=C(C[n+]1ccc(C(=O)NN=Cc2ccc(OCc3ccccc3)cc2)cc1)c1ccccc1.[Br-]
InChIKey: JPYJXUDFYCKUJJ-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 450.52, ALogP 4.2, HBA 4, HBD 1, PSA 71.64, QED 0.18
Compound (SMILES): Cc1ccc(Nc2nc(-c3c(C)nc4ncccn34)cs2)cc1
InChIKey: HLHPYEQIFQNYFU-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 321.41, ALogP 4.21, HBA 6, HBD 1, PSA 55.11, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(Oc2ccc(F)cc2Br)c2ccncc12
InChIKey: PRWWNFQBJDDXGF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 363.14, ALogP 4.84, HBA 4, HBD 0, PSA 65.26, QED 0.49
Compound (SMILES): O=C(c1ccc(COc2c(F)c(F)cc(F)c2F)o1)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: XMAYXHVNQZIAPN-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 468.83, ALogP 5.03, HBA 4, HBD 0, PSA 45.92, QED 0.39
Compound (SMILES): Cc1cc(C)[n+]2n1C([O-])=C(c1ccccc1)C2=O
InChIKey: CTAUHSQYRZEMDY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 240.26, ALogP 0.73, HBA 3, HBD 0, PSA 48.94, QED 0.69
Compound (SMILES): CC(C)Cn1c(N)c(C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)c(=O)n(C)c1=O
InChIKey: ABFGKTKVMVRAGW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.49, ALogP 2.63, HBA 10, HBD 1, PSA 139.42, QED 0.32
Compound (SMILES): O=C(O)CC(Cn1nnnc1S)c1ccccc1
InChIKey: XYIQNAQIJIAQFL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 264.31, ALogP 1.22, HBA 6, HBD 2, PSA 80.9, QED 0.79
Compound (SMILES): O=C(COc1ccc(Cl)cc1)OCC(=O)N1CCCc2ccccc21
InChIKey: JFOOMKAMRFQWNX-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 Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.81, ALogP 3.24, HBA 4, HBD 0, PSA 55.84, QED 0.77
Compound (SMILES): O=C(c1cccnc1)N1CCC(Oc2ccc(C(=O)N3CCCCO3)cc2)CC1
InChIKey: ZMMOTDVREPOELC-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 395.46, ALogP 2.93, HBA 5, HBD 0, PSA 71.97, QED 0.8