lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)c(C)c1
InChIKey: BHPDLYKFKFSVRA-JFLMPSFJSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 509.65, ALogP 4.14, HBA 6, HBD 1, PSA 88.07, QED 0.35
Compound (SMILES): CC1(C)OC(=O)C(/C=N/c2cccc(O)c2)=C(O)O1
InChIKey: BZYQCDGMTRUKJB-VGOFMYFVSA-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 263.25, ALogP 2.17, HBA 6, HBD 2, PSA 88.35, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(Br)s1
InChIKey: FNGRALDXWLETTI-WOJGMQOQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.28, ALogP 3.77, HBA 4, HBD 2, PSA 53.49, QED 0.63
Compound (SMILES): O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl
InChIKey: IMESQPDKYTXGCS-VGOFMYFVSA-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 280.74, ALogP 3.55, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): Clc1ccc(Sc2oc(/C=N/n3cnnc3)cc2Br)cc1
InChIKey: DWIMQCUOPJELQO-NGYBGAFCSA-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 383.66, ALogP 4.32, HBA 6, HBD 0, PSA 56.21, QED 0.63
Compound (SMILES): Nc1nnnn1/N=C/c1ccccc1OCc1ccccc1
InChIKey: IWKYJCSDMQVZEK-LICLKQGHSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 294.32, ALogP 1.72, HBA 7, HBD 1, PSA 91.21, QED 0.72
Compound (SMILES): COc1ccc(NS(=O)(=O)c2cccc(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3ccc(OC)cc3)c2)cc1
InChIKey: WMMVVGUCXPCWKK-UZWMFBFFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 581.65, ALogP 5.12, HBA 8, HBD 2, PSA 123.91, QED 0.17
Compound (SMILES): CNc1c(NC(=O)C2CCC(C)CC2)c(=O)oc2ccccc12
InChIKey: NSRKKCRQRUUMAK-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.39, ALogP 3.6, HBA 4, HBD 2, PSA 71.34, QED 0.85
Compound (SMILES): CCN(CC)c1ccc(O)c(/C=N/c2ccc(C)c(C)c2)c1
InChIKey: SAAHIVCJCKTMJS-DEDYPNTBSA-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 296.41, ALogP 4.61, HBA 3, HBD 1, PSA 35.83, QED 0.82
Compound (SMILES): O=C(CSc1cccc2cccnc12)N/N=C/c1ccc(F)cc1
InChIKey: BIOHSFDIXSBKQM-SRZZPIQSSA-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 339.4, ALogP 3.62, HBA 4, HBD 1, PSA 54.35, QED 0.44
Compound (SMILES): CC/N=C1\SC(CC(=O)Nc2sc(C)c(C)c2C(=O)OC)C(=O)N1CC
InChIKey: IYEGPQJGKMWXLX-ZCXUNETKSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 397.52, ALogP 2.82, HBA 7, HBD 1, PSA 88.07, QED 0.75
Compound (SMILES): CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1c[nH]c2ccccc12
InChIKey: SISIMAHJVLFCSU-BUVRLJJBSA-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 417.47, ALogP 4.58, HBA 6, HBD 2, PSA 109.34, QED 0.25
Compound (SMILES): COc1ccc(/N=C/c2c[nH]nc2O)cc1
InChIKey: YZUJFMPPQZKWNM-WUXMJOGZSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  17940 nM (pChEMBL 4.745999813079834)
Descriptors: MW 217.23, ALogP 1.87, HBA 4, HBD 2, PSA 70.5, QED 0.77
Compound (SMILES): CCn1ncc(/C=N\NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccccc2)c1C
InChIKey: AWGRCCCILXISOE-WGARJPEWSA-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 413.53, ALogP 4.6, HBA 5, HBD 1, PSA 64.21, QED 0.37
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: JTNFYGGEUVKDGT-UDWIEESQSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.35, ALogP 3.33, HBA 3, HBD 2, PSA 66.48, QED 0.56
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2ccco2)c(C)c1
InChIKey: YUQQLUGWWQQJEO-SXGWCWSVSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 272.3, ALogP 2.43, HBA 4, HBD 1, PSA 63.83, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(/C=N/Nc1ccc(C(=O)O)cc1)c(C)n2C
InChIKey: CKCMDODTVFNBLZ-RGVLZGJSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.38, ALogP 3.64, HBA 5, HBD 2, PSA 75.85, QED 0.55
Compound (SMILES): CCCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O
InChIKey: HFDHOXWNDFGXLZ-YBFXNURJSA-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 323.35, ALogP 2.64, HBA 6, HBD 2, PSA 87.71, QED 0.72
Compound (SMILES): C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccncc1
InChIKey: PXCQCBOGRVCHKF-NLRVBDNBSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 368.48, ALogP 4.19, HBA 4, HBD 0, PSA 31.73, QED 0.65
Compound (SMILES): Cc1cccc(/N=C/c2c(O)cc(C)oc2=O)c1
InChIKey: PHWCGUDNVRARSB-OVCLIPMQSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 243.26, ALogP 2.71, HBA 4, HBD 1, PSA 62.8, QED 0.82
Compound (SMILES): C(=N/n1cnnc1)\c1cn(Cc2ccccc2)c2ccccc12
InChIKey: BLLNHWPEWLAAOP-UFFVCSGVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 301.35, ALogP 3.16, HBA 5, HBD 0, PSA 48, QED 0.54
Compound (SMILES): COc1ccccc1/N=c1/sc2ccccc2n1C
InChIKey: BGHCZBZSYSWDOU-FOCLMDBBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 270.36, ALogP 3.48, HBA 4, HBD 0, PSA 26.52, QED 0.7
Compound (SMILES): CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(C)s2)cc1
InChIKey: FVWUEHALPKFUBT-UNOMPAQXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.43, ALogP 3.56, HBA 4, HBD 2, PSA 70.56, QED 0.65
Compound (SMILES): Cc1oc(/N=C/c2c(O)ccc3ccccc23)c(C#N)c1C
InChIKey: UVBLBJBYHJFOCM-KEBDBYFISA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 290.32, ALogP 4.38, HBA 4, HBD 1, PSA 69.52, QED 0.71
Compound (SMILES): COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1
InChIKey: RFIVYKZVAUBHIB-RGVLZGJSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 448.5, ALogP 2.56, HBA 8, HBD 0, PSA 79.12, QED 0.61
Compound (SMILES): C/C(=N/NC(=O)c1ccccc1)C(=O)O
InChIKey: MPSXVYIPEZYZCR-XFFZJAGNSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 206.2, ALogP 0.88, HBA 3, HBD 2, PSA 78.76, QED 0.57
Compound (SMILES): CC(C)(C)/N=C/c1cc(-c2ccccc2)sc1O
InChIKey: GUFHCOKEIXKVNS-MHWRWJLKSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 259.37, ALogP 4.34, HBA 3, HBD 1, PSA 32.59, QED 0.8
Compound (SMILES): C/C(=N\NC(N)=O)C1(C)CCCCC1
InChIKey: QAMNHMVIIKQELU-XYOKQWHBSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 197.28, ALogP 2, HBA 2, HBD 2, PSA 67.48, QED 0.52
Compound (SMILES): C=CCn1c(CC(=O)OC)cs/c1=N\c1ccc(C(C)=O)cc1
InChIKey: HOOUNZPUCSJEPP-ZCXUNETKSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 330.41, ALogP 2.89, HBA 6, HBD 0, PSA 60.66, QED 0.46
Compound (SMILES): C/C(CC(=O)Nc1ccccc1-c1ccccc1)=N\NC(=O)COc1ccc(C)cc1Br
InChIKey: MIQXUIJQLPUZKM-MTDXEUNCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 494.39, ALogP 5.32, HBA 4, HBD 2, PSA 79.79, QED 0.33
Compound (SMILES): CCn1c(/N=C/c2c[nH]c3ccccc23)nc2ccccc21
InChIKey: NMGRKPQJOARERV-UDWIEESQSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 288.35, ALogP 4.29, HBA 3, HBD 1, PSA 45.97, QED 0.56
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1-c1cccnc1
InChIKey: LPQRRMGQFKKRJM-CXUHLZMHSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3G DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493012, AID493028]
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 326.34, ALogP 2.42, HBA 8, HBD 1, PSA 99.1, QED 0.34
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N\N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: FXYVQEBSLLXIRR-JLPGSUDCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 393.92, ALogP 4.3, HBA 5, HBD 0, PSA 36.66, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cc2c(cc1Br)OCO2)C1COc2ccccc2O1
InChIKey: CPZGPLTYSLHMOH-FBCYGCLPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 405.2, ALogP 2.47, HBA 6, HBD 1, PSA 78.38, QED 0.63
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1
InChIKey: DJHAPWUHRSDCDF-SFQUDFHCSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 283.33, ALogP 3.24, HBA 3, HBD 2, PSA 62.72, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)CSc2nnc(CCCc3ccc(OC)c(C)c3)o2)cc1
InChIKey: WQNALPSIFCCBKQ-ZVHZXABRSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 454.55, ALogP 3.81, HBA 8, HBD 1, PSA 98.84, QED 0.27
Compound (SMILES): Fc1ccc(N/N=C/C=C/c2ccccc2)c(F)c1
InChIKey: QYWLVYZVXVHABE-UOMISXDJSA-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 258.27, ALogP 4.08, HBA 2, HBD 1, PSA 24.39, QED 0.65
Compound (SMILES): CO/C(=N\C1CCCC1)C(O)c1c[nH]c2ccccc12
InChIKey: RACJGTVHLBUZGH-VLGSPTGOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.35, ALogP 3.19, HBA 3, HBD 2, PSA 57.61, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2[nH]cnc3c4cc(C)ccc4nc2-3)c1OC
InChIKey: SDRSGGPDAMZASS-AUEPDCJTSA-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 361.41, ALogP 3.83, HBA 6, HBD 2, PSA 84.42, QED 0.42
Compound (SMILES): Oc1ccc(Cl)cc1/C=N/c1nccs1
InChIKey: WGZVLJUHCOVVHI-AWNIVKPZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 238.7, ALogP 3.25, HBA 4, HBD 1, PSA 45.48, QED 0.82
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)cc1O
InChIKey: VFKBXPADMYCZGJ-HYARGMPZSA-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 346.39, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): CC(=O)O/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIKey: YGJWIABZGUHXEO-HKWRFOASSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.79, ALogP 1.26, HBA 10, HBD 1, PSA 153.22, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cccc2cc[nH]c12
InChIKey: CKCOVVRZIBGGEZ-CXUHLZMHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.33, ALogP 2.99, HBA 3, HBD 2, PSA 57.25, QED 0.56
Compound (SMILES): COC(=O)c1ccc(/C=N\n2c(C)nnc2C)cc1
InChIKey: HRSXOELBGAQFIQ-ZSOIEALJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 258.28, ALogP 1.56, HBA 6, HBD 0, PSA 69.37, QED 0.62
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1/C(=N/O)CC(C)(C)C2
InChIKey: URGXVVUPNVVXMR-QGOAFFKASA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 3.33, HBA 4, HBD 1, PSA 50.41, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1cccc(C)c1)c1cccc(NC(=O)c2ccco2)c1
InChIKey: WVCSMTLPOVQQLI-HZHRSRAPSA-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 361.4, ALogP 3.99, HBA 4, HBD 2, PSA 83.7, QED 0.53
Compound (SMILES): CC/C(=N\O)c1c(O)c2c(n(-c3ccccc3)c1=O)CCCC2
InChIKey: WMFPWFUGAKYJDY-XMHGGMMESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 3.01, HBA 5, HBD 2, PSA 74.82, QED 0.52
Compound (SMILES): C/C(CC(=O)Nc1ccccn1)=N\NC(=O)c1ccncc1
InChIKey: YXUCIMZHJLSRJQ-YBFXNURJSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 297.32, ALogP 1.61, HBA 5, HBD 2, PSA 96.34, QED 0.65
Compound (SMILES): Cc1ccc(N/N=C2\CC(=O)c3ccccc32)cc1Cl
InChIKey: RDBCZDHFEAODBS-XDJHFCHBSA-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 = 7062.7 nM (pChEMBL 5.150000095367432)
Descriptors: MW 284.75, ALogP 4.05, HBA 3, HBD 1, PSA 41.46, QED 0.85
Compound (SMILES): CCOC(=O)c1oc2ccc(/C=N/O)c(Cl)c2c1C
InChIKey: UGYRFBUDURQYLG-GIDUJCDVSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 281.7, ALogP 3.38, HBA 5, HBD 1, PSA 72.03, QED 0.41
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: YUWHHJMWMQNBJL-CCVNUDIWSA-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 516.49, ALogP 2.88, HBA 11, HBD 1, PSA 125.65, QED 0.15
Compound (SMILES): Clc1ccc(/C=N/c2c(-c3ccc(Cl)cc3)nc3n2CCS3)cc1
InChIKey: MBXJVUOGGGNDKH-SRZZPIQSSA-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 374.3, ALogP 5.71, HBA 4, HBD 0, PSA 30.18, QED 0.55
Compound (SMILES): O=[N+]([O-])c1ccc(-n2nc(-c3ccccc3)c(/C=N/CC3CCCO3)c2O)cc1
InChIKey: ASFLXRNIIBFGSW-HYARGMPZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 392.42, ALogP 3.75, HBA 7, HBD 1, PSA 102.78, QED 0.39
Compound (SMILES): Clc1ccc(/N=C(\c2ccccc2)N2CCOCC2)cc1Cl
InChIKey: XIGRAOLFFCSXTG-LVZFUZTISA-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 = 2818.38 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.23, ALogP 4.4, HBA 2, HBD 0, PSA 24.83, QED 0.6
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)c(NC(C)=O)s2)cc1OC
InChIKey: HDGPPVFZLOSWLZ-WSDLNYQXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 410.5, ALogP 4.54, HBA 7, HBD 2, PSA 84.84, QED 0.44
Compound (SMILES): COc1ccc(/C(C)=N\Nc2nc(O)cc(-c3ccccc3)n2)cc1
InChIKey: VPCMZQHQQJKAHI-XKZIYDEJSA-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 334.38, ALogP 3.69, HBA 6, HBD 2, PSA 79.63, QED 0.55
Compound (SMILES): C(=N/n1cnnc1)\c1cn(-c2cccs2)nc1-c1ccccc1
InChIKey: SKOANANDXYLZNX-DJKKODMXSA-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 320.38, ALogP 3.07, HBA 7, HBD 0, PSA 60.89, QED 0.54
Compound (SMILES): Oc1ccc(/C=N/NC(=S)NCCN2CCOCC2)c(O)c1
InChIKey: CYBFZQOVBPAXGO-MHWRWJLKSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 324.41, ALogP 0.23, HBA 6, HBD 4, PSA 89.35, QED 0.35
Compound (SMILES): COC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnc(C(O)c2ccccc2)n1-c1ccccc1
InChIKey: CPVQHCRYMVLZRE-SLMZUGIISA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.98, ALogP 4.69, HBA 9, HBD 2, PSA 101.63, QED 0.13
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(F)cc1F
InChIKey: JLCLNTPILPKYCG-AWNIVKPZSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.2, ALogP 2.04, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WCAWQIWJPFFYGV-FSJBWODESA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 435.83, ALogP 4.46, HBA 7, HBD 1, PSA 115.56, QED 0.27
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCCO2)N/N=C/c1cccc(Br)c1
InChIKey: DTBXNIXIWQNENO-CVKSISIWSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 544.43, ALogP 3.56, HBA 6, HBD 1, PSA 97.3, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)nc1
InChIKey: RVCQFTIVJSAIDP-BHGWPJFGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 389.39, ALogP 4.58, HBA 6, HBD 1, PSA 85.35, QED 0.3
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21
InChIKey: DKJZLGBOWOGDDO-BYCLXTJYSA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 456.57, ALogP 5.4, HBA 5, HBD 1, PSA 66.7, QED 0.44
Compound (SMILES): Cc1ccsc1/C=N/n1cnc2sc(C)c(C)c2c1=O
InChIKey: JUTQLICAIRJKKZ-OMCISZLKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 303.41, ALogP 3.33, HBA 6, HBD 0, PSA 47.25, QED 0.68
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/N3CCN(C)CC3)cc2)cc1
InChIKey: YTAAOBRRHZTZRG-PXLXIMEGSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 367.45, ALogP 2.63, HBA 6, HBD 0, PSA 54.37, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)Cc3ccc([N+](=O)[O-])cc3)cc2)c1
InChIKey: OICGLRSLQPEING-BUVRLJJBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 417.42, ALogP 3.82, HBA 6, HBD 1, PSA 110.9, QED 0.21
Compound (SMILES): N#Cc1cc(-c2ccccc2)oc1/N=C/c1ccccc1O
InChIKey: YGKAPNHRYVQTIE-UDWIEESQSA-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 288.31, ALogP 4.27, HBA 4, HBD 1, PSA 69.52, QED 0.73
Compound (SMILES): CN1C(=O)N(C)C2(c3ccccc3)Nn3c(s/c(=C/c4ccco4)c3=O)=NC12c1ccccc1
InChIKey: DKVFGXRFHOVIDM-CAPFRKAQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 471.54, ALogP 2.21, HBA 7, HBD 1, PSA 83.08, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccco1)NCC(=O)N/N=C/c1ccc(Cl)cc1
InChIKey: VQRXCFFCFJVFSU-YYHUKBDKSA-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 331.76, ALogP 2.21, HBA 4, HBD 2, PSA 83.7, QED 0.48
Compound (SMILES): N#CCCn1cc(/C=N/O)c(-c2ccc(Cl)cc2)n1
InChIKey: VRSYZZVIYZANOY-LZYBPNLTSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 274.71, ALogP 2.93, HBA 5, HBD 1, PSA 74.2, QED 0.53
Compound (SMILES): CSc1ccc(/C=N/n2c(C)cc(C)cc2=O)cc1
InChIKey: DBAURJNZDHZJPD-MHWRWJLKSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 272.37, ALogP 3.07, HBA 4, HBD 0, PSA 34.36, QED 0.64
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C/c1c(Cl)cccc1Cl
InChIKey: MMWRPDZNOPFAAH-GZIVZEMBSA-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 385.18, ALogP 5.4, HBA 4, HBD 1, PSA 50.17, QED 0.49
Compound (SMILES): CN1CCN(/N=C/c2ccc(N(C)c3ccccc3)cc2)CC1
InChIKey: BNRPZBZQARCTKQ-CAPFRKAQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 308.43, ALogP 3.04, HBA 4, HBD 0, PSA 22.08, QED 0.81
Compound (SMILES): CCOC(=O)c1oc2c(c1C)/C(=N/O)CCC2
InChIKey: WSTPCWUDXYGPBZ-MDWZMJQESA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 237.25, ALogP 2.28, HBA 5, HBD 1, PSA 72.03, QED 0.49
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C\c2c(C)n(C)c3ccccc23)c([N+](=O)[O-])c1
InChIKey: MSAIPSIELQVLQK-NHDPSOOVSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  68040 nM (pChEMBL 4.166999816894531)
Descriptors: MW 380.4, ALogP 3.23, HBA 6, HBD 1, PSA 98.76, QED 0.4
Compound (SMILES): Fc1ccc(N/N=C2/CC(c3ccccc3)Oc3ccccc32)c(F)c1
InChIKey: QJCUPBLUJCFQMY-PLRJNAJWSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 350.37, ALogP 5.3, HBA 3, HBD 1, PSA 33.62, QED 0.65
Compound (SMILES): CCO/C(O)=C1\C(C)=Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C1c1ccc(C(=O)OC)cc1
InChIKey: JFQSXEJPYFBDCQ-NLRVBDNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 555.45, ALogP 6.15, HBA 8, HBD 2, PSA 111.21, QED 0.21
Compound (SMILES): O=S(=O)(c1ccc(-c2cs/c(=N\c3ccccc3)n2CCCN2CCOCC2)cc1)N1CCOCC1
InChIKey: NKLDKNRLVUDMKD-RQZHXJHFSA-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 528.7, ALogP 3.19, HBA 8, HBD 0, PSA 76.37, QED 0.45
Compound (SMILES): OC[C@@H](O)[C@H](O)C(/C=N/Nc1ccccc1)=N\Nc1ccccc1
InChIKey: IKUNLGFTFBMATL-BRCWCAAASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 328.37, ALogP 1.27, HBA 7, HBD 5, PSA 109.47, QED 0.37
Compound (SMILES): Cc1cccc(N/N=C(\C=O)C(=O)c2ccc(Br)cc2)c1
InChIKey: AFWHSCXDFCWFOK-XDJHFCHBSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.2, ALogP 3.61, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): CC(=O)Nc1cccc(C(=O)N/N=C/c2ccc(F)cc2)c1
InChIKey: RFHJQQUNGGTUOI-VCHYOVAHSA-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 299.31, ALogP 2.55, HBA 3, HBD 2, PSA 70.56, QED 0.67
Compound (SMILES): Oc1ccc(/C=N/NC2=NCCCCC2)cc1
InChIKey: HCDNHZJUSNQPBT-XNTDXEJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 231.3, ALogP 2.29, HBA 4, HBD 2, PSA 56.98, QED 0.61
Compound (SMILES): CCCc1nnc(SCC(=O)O)n1/N=C/c1ccc2c(c1)OCO2
InChIKey: OWEYTUHKEGDCQX-FRKPEAEDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 348.38, ALogP 2.02, HBA 8, HBD 1, PSA 98.83, QED 0.6
Compound (SMILES): COCCC/N=C/c1c(C)nn(-c2ccc(Br)c(C)c2)c1O
InChIKey: RJXYYAGWGKPDTM-VCHYOVAHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 366.26, ALogP 3.41, HBA 5, HBD 1, PSA 59.64, QED 0.63
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OC[C@@H](C)[C@H](OCc4ccccc4)C(C)C)[C@@H]3CC[C@H]2C1=O
InChIKey: WPTFVNOXPAVWDG-LGGPKWAASA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.64, ALogP 3.01, HBA 7, HBD 2, PSA 108.66, QED 0.4
Compound (SMILES): Cc1ccc(C)c(NC2=CC(=O)CC(C)(C)C2)c1C#N.Cl
InChIKey: HPVLIVXKBGHQFF-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 268.36, ALogP 3.86, HBA 3, HBD 1, PSA 52.89, QED 0.89
Compound (SMILES): CC(/C=N/NC(=O)c1ccc(Br)cc1)=C\c1ccccc1
InChIKey: LJOZANQOUBSLBE-SZFRVYISSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.22, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CC(C)c1ccc(/C=N\NC(=O)c2ccc(Cn3cccn3)o2)cc1
InChIKey: JTBKKYKPCFKEEJ-NDENLUEZSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 336.4, ALogP 3.41, HBA 5, HBD 1, PSA 72.42, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CNc1cccc(Cl)c1C)C1CC1
InChIKey: URJBUDLSJYDMEZ-LICLKQGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 279.77, ALogP 2.96, HBA 3, HBD 2, PSA 53.49, QED 0.64
Compound (SMILES): Clc1cccc(/C=N/Nc2nnc(Cl)c3ccccc23)c1
InChIKey: RKMAFNOHYOPCMP-GIJQJNRQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CCN1CCN(/C=N/c2nc(C)cs2)CC1
InChIKey: GCJKLLKTXJDCLZ-FMIVXFBMSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.36, ALogP 1.75, HBA 4, HBD 0, PSA 31.73, QED 0.59
Compound (SMILES): Sc1nncn1/N=C/c1ccccc1
InChIKey: SOJDFRMKXRGAEQ-IZZDOVSWSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 204.26, ALogP 1.45, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)c1
InChIKey: GJNJHDVQMQUESG-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 387.24, ALogP 3.18, HBA 5, HBD 1, PSA 67.99, QED 0.55