lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(N2C(=O)CC(Sc3nc4c(cc3C#N)CCC4)C2=O)cc1
InChIKey: VGRHNEINHUPZEI-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 379.44, ALogP 2.87, HBA 6, HBD 0, PSA 83.29, QED 0.76
Compound (SMILES): Cc1cc(C)c2oc(-c3ccc(Cl)c(NC(=O)c4ccc(C#N)cc4F)c3)nc2c1
InChIKey: GKWCANPIMTZTSK-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 419.84, ALogP 6.03, HBA 4, HBD 1, PSA 78.92, QED 0.44
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(NC2CCCc3ccccc32)nc1
InChIKey: GQBLQOSTFOGIEI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.5, ALogP 3.6, HBA 4, HBD 1, PSA 62.3, QED 0.86
Compound (SMILES): Cc1cccc(-n2c(/C=C/c3c[nH]c4ccccc34)nc3ccccc3c2=O)c1
InChIKey: NRCIVLRXSIPAOZ-BUHFOSPRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 377.45, ALogP 5.35, HBA 3, HBD 1, PSA 50.68, QED 0.46
Compound (SMILES): CCc1ccc(N2CCN(CCNC(=O)Nc3ccccc3)CC2)cc1
InChIKey: TWJWBUDEEJXINF-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 352.48, ALogP 3.19, HBA 3, HBD 2, PSA 47.61, QED 0.84
Compound (SMILES): Cc1ccc(C)c(-n2c(SCC(=O)NCC3CCCO3)nnc2-c2ccoc2C)c1
InChIKey: GSHATTGVICZJAR-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 426.54, ALogP 3.84, HBA 7, HBD 1, PSA 82.18, QED 0.58
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C(C)=O)c2)cc(OC)c1OC
InChIKey: XCFJXRYOUFYJBT-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1722 nM (pChEMBL 5.760000228881836)
Descriptors: MW 344.37, ALogP 3.56, HBA 5, HBD 2, PSA 85.89, QED 0.78
Compound (SMILES): Cc1cc(Br)ccc1SCC(=O)OCC(=O)NC1CC1
InChIKey: YDDDDCBUUUQKSF-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 358.26, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.63
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)c1[nH]nc2ccccc12
InChIKey: LJGKSOUQOFWWST-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 299.76, ALogP 3.19, HBA 2, HBD 2, PSA 57.78, QED 0.78
Compound (SMILES): CC1Cn2c(nnc2-c2cc3ccccc3cc2O)S1
InChIKey: QTSVSHZDVQRJCV-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.36, ALogP 3.3, HBA 5, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): Cc1ccc2nc(NC(=S)NC(=O)c3ccc(OC(C)C)cc3)sc2c1
InChIKey: FZOGMIULPUVPDY-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 385.51, ALogP 4.52, HBA 5, HBD 2, PSA 63.25, QED 0.65
Compound (SMILES): Cc1cccn2cc(COc3ccc(-c4ccccc4)cc3)nc12
InChIKey: VWKSSDHHKFBLKY-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 314.39, ALogP 4.89, HBA 3, HBD 0, PSA 26.53, QED 0.54
Compound (SMILES): CN(C)S(=O)(=O)c1cc(NC(=O)CN2CCc3ccccc32)ccc1Cl
InChIKey: HUFUOZVFTVNIOT-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 393.9, ALogP 2.59, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)N4CCOCC4)CC3)CC2)c1C
InChIKey: ZWWMRKUCKBRQOQ-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 450.61, ALogP 1.24, HBA 5, HBD 0, PSA 73.4, QED 0.69
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)N2C(=O)CSC2=N1
InChIKey: JJFSAPVMKYCMBQ-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 381.46, ALogP 3.8, HBA 5, HBD 1, PSA 74.91, QED 0.88
Compound (SMILES): Cc1cccn2c(=O)c(/C=C(\C#N)C(N)=O)c(Oc3ccccc3)nc12
InChIKey: DGNBKSFUEBKGSH-JLHYYAGUSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 346.35, ALogP 2.19, HBA 6, HBD 1, PSA 110.48, QED 0.57
Compound (SMILES): COc1ccc(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c2ccccc12
InChIKey: LXHCRNLYOQJFHB-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 410.47, ALogP 4.1, HBA 6, HBD 1, PSA 82.82, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc1
InChIKey: YKEDMQDSYPPBBG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.54, ALogP 3.85, HBA 4, HBD 0, PSA 74.76, QED 0.57
Compound (SMILES): CCCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCCO3)c(O)cc1OC
InChIKey: JAZVZEZDLADSQO-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 380.44, ALogP 4.57, HBA 5, HBD 2, PSA 76.6, QED 0.68
Compound (SMILES): COc1cccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)c1
InChIKey: XKEMWIBTCZNUST-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 386.5, ALogP 3.96, HBA 7, HBD 1, PSA 77, QED 0.65
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)cc1
InChIKey: UAMQDUVSZJLGLY-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.39, ALogP 2.66, HBA 3, HBD 1, PSA 70.24, QED 0.8
Compound (SMILES): Cc1c(Cl)cccc1Nc1nc(N)nc(CN2CCCCCC2)n1
InChIKey: KRBFPDJJGKQQAD-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 346.87, ALogP 3.54, HBA 6, HBD 2, PSA 79.96, QED 0.88
Compound (SMILES): CCOC(=O)c1c(CCl)nc2ccccc2c1C.Cl
InChIKey: KUKUZNRWSWRIKY-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 263.72, ALogP 3.46, HBA 3, HBD 0, PSA 39.19, QED 0.63
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Br)c1)c1cccc(F)c1
InChIKey: MLXPZXPPRLGORZ-GRSHGNNSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 = 7713 nM (pChEMBL 5.110000133514404)
Descriptors: MW 452.28, ALogP 5.93, HBA 3, HBD 1, PSA 70.32, QED 0.37
Compound (SMILES): Cc1cc(N2C(=O)c3ccc(C(=O)NCc4ccccc4)cc3C2=O)no1
InChIKey: HFJDLXAEFQXFFD-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 18610 nM (pChEMBL 4.730000019073486)
Descriptors: MW 361.36, ALogP 2.71, HBA 5, HBD 1, PSA 92.51, QED 0.72
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)N2Cc3ccccc3C2)c1
InChIKey: PMISBRGEZDFBQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 overexpressed in human HCT116 cells assessed as inhibition of PR-104A conversion to hydroxylamine after 2 hrs by spectrophotometric analysis
Measurement: IC50 = 884 nM (pChEMBL 6.050000190734863)
Descriptors: MW 303.34, ALogP 2.09, HBA 3, HBD 1, PSA 74.68, QED 0.94
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2sc(C(=O)c3ccc(F)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1
InChIKey: YWWAYCHHAHHAMJ-NLRVBDNBSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.54, ALogP 5.53, HBA 8, HBD 2, PSA 111.21, QED 0.26
Compound (SMILES): CCOc1ccccc1N1CC(c2nc3ccccc3n2CCOc2ccccc2)CC1=O
InChIKey: MYKYUPZYUSCLKH-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 441.53, ALogP 5.03, HBA 5, HBD 0, PSA 56.59, QED 0.38
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(C)cc2)nc2nc(SC)nc(O)c12
InChIKey: RRYWVMDJPIAOJK-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 355.42, ALogP 3.6, HBA 7, HBD 1, PSA 85.2, QED 0.43
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(NC(=O)Nc3ccc(C)cc3)CC2)cc1
InChIKey: CBGQJPNBESKLTF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.5, ALogP 2.98, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): COc1ccc(-c2noc(CSc3nnc(-c4ccncc4)n3-c3ccccc3)n2)cc1
InChIKey: UEZTYAHOVXOBEC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of GST-tagged TNKS2P catalytic domain autoPARsylation measuring nicotinamide concentration after 2 hrs by LC-MS analysis
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 442.5, ALogP 4.68, HBA 9, HBD 0, PSA 91.75, QED 0.34
Compound (SMILES): CCc1ccc2[nH]c(O)c(N=NC3=NC(=O)CS3)c2c1
InChIKey: YVNAJGWKCNICPF-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.33, ALogP 3.15, HBA 5, HBD 2, PSA 90.17, QED 0.83
Compound (SMILES): Cc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1[N+](=O)[O-]
InChIKey: FUMNLCOHMGSPJE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 312.33, ALogP 2.6, HBA 4, HBD 0, PSA 80.52, QED 0.36
Compound (SMILES): CC1=C(C(=O)OCc2ccccc2)C(/C=C/c2ccccc2)N2C(=O)CCSC2=N1
InChIKey: RDWJTHCUDAZDME-OUKQBFOZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.52, ALogP 4.42, HBA 5, HBD 0, PSA 58.97, QED 0.67
Compound (SMILES): COc1ccccc1N(CC(=O)NC1CCCC1)C(=O)CCC(=O)Nc1cc(C)on1
InChIKey: QKINVQLPTQPRPB-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 428.49, ALogP 2.8, HBA 6, HBD 2, PSA 113.77, QED 0.63
Compound (SMILES): CC1CCc2c(nc3ncnn3c2NCCc2ccccc2F)C1
InChIKey: BLQTVYRFEYBFMO-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 325.39, ALogP 3.04, HBA 5, HBD 1, PSA 55.11, QED 0.8
Compound (SMILES): CN1CCN(c2ccc(NC(=O)c3cccs3)cc2)CC1
InChIKey: RDESGHCWCBCERU-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 301.42, ALogP 2.75, HBA 4, HBD 1, PSA 35.58, QED 0.95
Compound (SMILES): COc1ccccc1OCCCOc1ccc([N+](=O)[O-])cc1Cl
InChIKey: JNAVDENGXQNECA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 337.76, ALogP 4.1, HBA 5, HBD 0, PSA 70.83, QED 0.41
Compound (SMILES): COc1ccccc1CNC(=O)c1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12
InChIKey: TWLUTHNOGHJNOM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Dose Response Cell Based Assay for Agonists of the S1P2 Receptor. (Class of assay: confirmatory) [Related pubchem assays: 729, 736, 843 ]
Measurement: EC50 = 3897 nM (pChEMBL 5.409999847412109)
Descriptors: MW 474.57, ALogP 2.83, HBA 8, HBD 2, PSA 107.53, QED 0.4
Compound (SMILES): CC(C)c1ccc(NC(=O)c2sccc2-n2cccc2)cc1
InChIKey: DNJTUHNORWLHBQ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.42, ALogP 4.91, HBA 3, HBD 1, PSA 34.03, QED 0.73
Compound (SMILES): CCCCNc1c(-c2ccc(-c3cccc(Cl)c3)cc2)nc2ccccn12.O=C(O)C(F)(F)F
InChIKey: FOTOWCIHSPZMDZ-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 375.9, ALogP 6.53, HBA 3, HBD 1, PSA 29.33, QED 0.39
Compound (SMILES): CC/C(NCc1cccnc1)=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O
InChIKey: ZZTGNNZVIKVYFP-WUKNDPDISA-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 364.4, ALogP 2.11, HBA 5, HBD 2, PSA 91.4, QED 0.61
Compound (SMILES): Cc1ccc(C)n1-n1c(C)nc2scc(-c3cccs3)c2c1=O
InChIKey: HDJWKLBSKCRFGX-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 341.46, ALogP 4.22, HBA 6, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1
InChIKey: AXEUGPWKZYBBST-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.41, ALogP 2.42, HBA 7, HBD 0, PSA 88.34, QED 0.58
Compound (SMILES): N#CC1=C(N)N(c2ccccc2C#N)C2=C(C(=O)CCC2)C1c1ccsc1
InChIKey: BIGUCKFIBBSIFQ-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 372.45, ALogP 3.92, HBA 6, HBD 1, PSA 93.91, QED 0.86
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC
InChIKey: TYZQXUXJOMQTEB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.4, ALogP 2.46, HBA 5, HBD 2, PSA 93.73, QED 0.83
Compound (SMILES): CC(=O)c1cccc(OCC(O)CNCC2COc3ccccc3O2)c1.O=C(O)C(=O)O
InChIKey: RLWBKZWEGNCQEQ-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 357.41, ALogP 2.06, HBA 6, HBD 2, PSA 77.02, QED 0.7
Compound (SMILES): CNc1nc(-c2c(C)noc2C)nc2ccccc12
InChIKey: CMHQQCUXPLMIIQ-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.29, ALogP 2.94, HBA 5, HBD 1, PSA 63.84, QED 0.76
Compound (SMILES): CSc1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: DBKMWWQREFCJMQ-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 368.46, ALogP 2.81, HBA 4, HBD 1, PSA 66.48, QED 0.8
Compound (SMILES): Cc1ccc(Cl)cc1NC(=O)C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1.[Cl-]
InChIKey: FVJHXVPGEKBRDD-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 396.85, ALogP 4.07, HBA 3, HBD 1, PSA 76.12, QED 0.39
Compound (SMILES): O=C(Nc1nccs1)c1ccc(COc2ccccc2Cl)o1
InChIKey: MXJRBSHPGJZFBQ-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 334.78, ALogP 4.22, HBA 5, HBD 1, PSA 64.36, QED 0.76
Compound (SMILES): c1cnc2ccc(C(c3nnnn3C3CCCC3)N3CCN4CCCC4C3)cc2c1
InChIKey: JBCMRQFLVJQMFH-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 403.53, ALogP 3.21, HBA 7, HBD 0, PSA 62.97, QED 0.67
Compound (SMILES): C#CCSc1nc(-c2ccccc2)cc(C(F)(F)F)c1C#N
InChIKey: XDAFUBHJZCUZNA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 318.32, ALogP 4.36, HBA 3, HBD 0, PSA 36.68, QED 0.62
Compound (SMILES): Br.Cn1c(=N)n(CC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: QZSMOUNFTFTJOO-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.31, ALogP 2.48, HBA 4, HBD 1, PSA 50.78, QED 0.74
Compound (SMILES): NNc1nc(N)c2c(n1)-c1ccccc1CC21CCCC1
InChIKey: HETNULADYNEXJW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 3211 nM (pChEMBL 5.489999771118164)
Descriptors: MW 281.36, ALogP 2.38, HBA 5, HBD 3, PSA 89.85, QED 0.55
Compound (SMILES): CC(C)C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
InChIKey: VYZGYTFGJHUTJT-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 451.94, ALogP 3.9, HBA 7, HBD 0, PSA 79.4, QED 0.6
Compound (SMILES): FC(F)(F)c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1
InChIKey: NERUVBRBFXAXAL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 369.31, ALogP 3.2, HBA 7, HBD 0, PSA 82.27, QED 0.55
Compound (SMILES): COC(=O)CSC1=NP(=S)(SCC(=O)OC)N2CCCC2=C1C#N
InChIKey: JFKDOYIPVZAYFW-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 405.46, ALogP 2.31, HBA 8, HBD 0, PSA 91.99, QED 0.5
Compound (SMILES): CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Br)cc1
InChIKey: UIULJVGMQCHPNS-DHDCSXOGSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.26, ALogP 3.08, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): CCc1c(C)sc(NC(=O)C2CCCO2)c1C#N
InChIKey: LMLNXBLUAMUFNZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 264.35, ALogP 2.61, HBA 4, HBD 1, PSA 62.12, QED 0.91
Compound (SMILES): N#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1
InChIKey: LFHFGDBWULBCLF-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.35, ALogP 3.64, HBA 5, HBD 0, PSA 62.29, QED 0.86
Compound (SMILES): CCN(CCNC(=O)CS(=O)(=O)Cc1nc(-c2cccc(OC)c2)oc1C)c1ccccc1
InChIKey: XJQZTSTVBAKKPI-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 471.58, ALogP 3.22, HBA 7, HBD 1, PSA 101.74, QED 0.46
Compound (SMILES): COc1ccccc1NC(=O)C(=O)Nc1ccccn1
InChIKey: YVBPBKAVNCZJPD-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 271.28, ALogP 1.67, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccco1)C2=O
InChIKey: KCJLWGAOJIQURZ-PDGQHHTCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 373.41, ALogP 2.7, HBA 7, HBD 1, PSA 81.37, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2
InChIKey: NTSCNXBLLONPBI-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 296.37, ALogP 3.81, HBA 3, HBD 1, PSA 45.48, QED 0.92
Compound (SMILES): CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(OC)c1
InChIKey: NQEHBXAILJFVIJ-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.54, ALogP 3.7, HBA 8, HBD 1, PSA 78.27, QED 0.53
Compound (SMILES): CCCCc1nc2sc3c(c2c(=O)n1NC(=O)c1ccco1)CC(C)(C)OC3
InChIKey: QZFJIKWTHBZXNU-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 42760 nM (pChEMBL 4.369999885559082)
Descriptors: MW 401.49, ALogP 3.63, HBA 7, HBD 1, PSA 86.36, QED 0.71
Compound (SMILES): O=S(=O)(NCc1ccccn1)c1ccccn1
InChIKey: FIMBACCQNCEWEO-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 249.3, ALogP 0.96, HBA 4, HBD 1, PSA 71.95, QED 0.88
Compound (SMILES): CCC/C=C(\CCC)C(NC(=O)c1ccccc1)c1ccccc1
InChIKey: GSDWJGJPENVAPG-QGOAFFKASA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 5.68, HBA 1, HBD 1, PSA 29.1, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(S(=O)(=O)c3ccc(C)cc3)c(NCc3ccco3)s2)cc1
InChIKey: XULGRQVUOKLRQM-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 488.61, ALogP 4.63, HBA 8, HBD 1, PSA 106.34, QED 0.4
Compound (SMILES): C=CCc1ccc(OCC(O)CN2CCCCC2C)c(OC)c1.Cl
InChIKey: UBISLTRHTJZHTI-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 319.45, ALogP 3.04, HBA 4, HBD 1, PSA 41.93, QED 0.75
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4c(c3)OCO4)n(CC(=O)Nc3cccc(C)c3C)c2=O)c(OC)c1
InChIKey: DXKYMUBHAFERAG-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 = 125892.5 nM (pChEMBL 3.9000000953674316)
Descriptors: MW 501.54, ALogP 4.31, HBA 8, HBD 1, PSA 92.95, QED 0.41
Compound (SMILES): COc1ccc(C(=O)CCN2CCN(c3ccccc3OC)CC2)cc1.Cl
InChIKey: RNBYCVPDUUQZOF-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 354.45, ALogP 3.1, HBA 5, HBD 0, PSA 42.01, QED 0.71
Compound (SMILES): CCCCN1CCC[C@@H]1CNC(=O)c1cc(C#N)c2ccccc2c1OC
InChIKey: IDZASIQMRGPBCQ-QGZVFWFLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 365.48, ALogP 3.71, HBA 4, HBD 1, PSA 65.36, QED 0.81
Compound (SMILES): CC(=O)c1ccc2c(c1)c(C#N)c1ccccc1[n+]2[O-]
InChIKey: KXCIDRGPJGHSRV-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 = 88800 nM (pChEMBL 4.050000190734863)
Descriptors: MW 262.27, ALogP 2.7, HBA 3, HBD 0, PSA 67.8, QED 0.29
Compound (SMILES): Cl.c1ccc(CCn2nnnc2CN2CCN(C3CCCC3)CC2)cc1
InChIKey: WCZCLHLEKSSTQZ-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 340.48, ALogP 1.98, HBA 6, HBD 0, PSA 50.08, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CCC(C)CC4)c23)cc1Cl
InChIKey: SBGIUSDIIXYEGS-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 442.94, ALogP 5.59, HBA 5, HBD 2, PSA 74.94, QED 0.54
Compound (SMILES): Cc1ccc(N=Nc2ccc(O)cc2)c(Br)c1
InChIKey: YIDMWLUFNVJJHD-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 291.15, ALogP 4.88, HBA 3, HBD 1, PSA 44.95, QED 0.79
Compound (SMILES): CCCCCCCCCCCCCC(=O)OC1C(C)[C@@]2(O)C(C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O
InChIKey: PHEDXBVPIONUQT-UPFNNVICSA-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 616.84, ALogP 5.75, HBA 8, HBD 3, PSA 130.36, QED 0.12
Compound (SMILES): COC(=O)CN(C#N)c1nc(NC(C)C)nc(OC)n1
InChIKey: XLESRFVZAIUXSE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 0.16, HBA 9, HBD 1, PSA 113.26, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(N2CC(=O)C(c3nc(O)c4ccccc4n3)=C2N)cc1
InChIKey: KWBFCIXYDGLRJK-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 390.4, ALogP 2.23, HBA 8, HBD 2, PSA 118.64, QED 0.65
Compound (SMILES): CCOc1ccccc1-n1c(SCC(=O)NC2CCCC2)nnc1-c1ccoc1C
InChIKey: YRXJWPMYFPYCSI-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.54, ALogP 4.39, HBA 7, HBD 1, PSA 82.18, QED 0.54
Compound (SMILES): COCCn1c(=O)c(-c2ccc(F)cc2)nc2cnc(OC)nc21
InChIKey: NUSTWBUTTRRTFY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.32, ALogP 1.65, HBA 7, HBD 0, PSA 79.13, QED 0.71
Compound (SMILES): CN(C)c1cccc(N=C2C=C(N3CCOCC3)CC(C)(C)C2)c1.I
InChIKey: YYMLTCSGZRYOSJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 327.47, ALogP 3.86, HBA 4, HBD 0, PSA 28.07, QED 0.84
Compound (SMILES): O=C(NC(=O)c1ccccc1O)c1ccc2c(c1)CCO2
InChIKey: UJHGHNWTOKTBFN-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 283.28, ALogP 1.9, HBA 4, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CN(C)CCC(=O)c1ccc(Cl)cc1.Cl
InChIKey: MQURAWQCJQTMJM-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 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 211.69, ALogP 2.47, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CC(Nc1ncccc1C#N)c1ccccc1
InChIKey: VOECJRQTKLYAPR-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 223.28, ALogP 3.13, HBA 3, HBD 1, PSA 48.71, QED 0.87
Compound (SMILES): COc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)coc2c1
InChIKey: VKNVOGBMAVWVOZ-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 430.48, ALogP 2.64, HBA 6, HBD 1, PSA 98.08, QED 0.65
Compound (SMILES): C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O
InChIKey: NLBYRERHXBTBBR-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 328.49, ALogP 4.14, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): COc1ccc(C2Nc3ccccc3C(=O)N2C2CCCCC2)cc1
InChIKey: LXTHSKYCMOLNLE-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.44, ALogP 4.59, HBA 3, HBD 1, PSA 41.57, QED 0.89