lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(C)cc1
InChIKey: JVZFFWGDNCFCIS-UKTHLTGXSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 303.28, ALogP 0.7, HBA 8, HBD 1, PSA 128.2, QED 0.49
Compound (SMILES): COC(=O)c1ccc(C2Nc3ccc(/C(C)=N/NC(=O)C(OC)c4ccccc4)cc3C3C=CCC32)cc1
InChIKey: BKAIZLBGUQUUEI-HNSNBQBZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 509.61, ALogP 5.53, HBA 6, HBD 2, PSA 89.02, QED 0.19
Compound (SMILES): Cc1cc(C)n(CCC(=O)N/N=C/c2c(O)ccc3ccccc23)n1
InChIKey: IOCGUKOUGPGNMV-UDWIEESQSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 336.4, ALogP 2.9, HBA 5, HBD 2, PSA 79.51, QED 0.56
Compound (SMILES): CC(C)c1ccc(/C=N/N2CCN(c3ccccn3)CC2)cc1
InChIKey: VYAOOOPDXHONER-RCCKNPSSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.43, ALogP 3.36, HBA 4, HBD 0, PSA 31.73, QED 0.81
Compound (SMILES): Sc1nnc(-c2ccncc2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: VIPPXOKBHLPGHE-VULFUBBASA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 457.95, ALogP 5.02, HBA 8, HBD 1, PSA 73.78, QED 0.3
Compound (SMILES): COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1
InChIKey: RDCSKINXPSIXCK-AJBULDERSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 475.55, ALogP 5.21, HBA 6, HBD 1, PSA 79.18, QED 0.29
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2)n1
InChIKey: AYTYJXVNZZYPMI-NTEUORMPSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 226.28, ALogP 2.54, HBA 4, HBD 1, PSA 50.17, QED 0.65
Compound (SMILES): CCC1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O
InChIKey: OLXFRYCORSVBQP-XDOYNYLZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.53, ALogP 3.2, HBA 5, HBD 1, PSA 82.08, QED 0.77
Compound (SMILES): CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIKey: QPNATJLXVLEULU-JZJYNLBNSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 368.39, ALogP 1.68, HBA 7, HBD 0, PSA 95.03, QED 0.52
Compound (SMILES): COc1ccc(C/N=C\c2c(O)[nH]c3ccccc23)cc1
InChIKey: FQMWFLQACHRCLT-WQRHYEAKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 280.33, ALogP 3.5, HBA 3, HBD 2, PSA 57.61, QED 0.72
Compound (SMILES): CCOC(=O)c1c(CC(C)C)csc1/N=C/C1C(=O)CC(C)(C)CC1=O
InChIKey: DDTSGEAYBAKTKP-UFFVCSGVSA-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 377.51, ALogP 4.4, HBA 6, HBD 0, PSA 72.8, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1[N+](=O)[O-]
InChIKey: MPJBPWFCWDGQDX-OVCLIPMQSA-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 380.34, ALogP 1.83, HBA 8, HBD 2, PSA 165.04, QED 0.44
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1
InChIKey: WAIOMIGUMKFHBV-TURZUDJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 569.71, ALogP 3.03, HBA 8, HBD 2, PSA 104.73, QED 0.25
Compound (SMILES): CCc1ccc2[nH]c3nc(N/N=C/c4ccc(O)cc4O)nnc3c2c1
InChIKey: MMZJENFLNKIQJL-DJKKODMXSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 348.37, ALogP 2.93, HBA 7, HBD 4, PSA 119.31, QED 0.33
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2nccnc12
InChIKey: DSOZIFRJKPWNTI-VXLYETTFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 288.31, ALogP 2.95, HBA 5, HBD 2, PSA 78.85, QED 0.45
Compound (SMILES): O=C(Cn1cncn1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: XATIRSXRTZVQLA-YIXHJXPBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 290.24, ALogP 0.04, HBA 8, HBD 2, PSA 135.54, QED 0.45
Compound (SMILES): CC(/C=N/n1c(S)nnc1-c1ccc(Cl)cc1)=C\c1ccco1
InChIKey: KZFXDCIAPZVLPN-SLCIPMMZSA-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 344.83, ALogP 4.42, HBA 6, HBD 1, PSA 56.21, QED 0.56
Compound (SMILES): O=[N+]([O-])c1cc(/C=N/O)ccc1Oc1ccccc1Cl
InChIKey: YBOPKSXAQGYWPU-OVCLIPMQSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 2863 nM (pChEMBL 5.539999961853027)
Descriptors: MW 292.68, ALogP 3.85, HBA 5, HBD 1, PSA 84.96, QED 0.4
Compound (SMILES): Sc1nc(-c2ccccc2)cn1/N=C/c1cccc2ccccc12
InChIKey: MUEJPLOMHIPDET-FYJGNVAPSA-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 329.43, ALogP 4.87, HBA 4, HBD 1, PSA 30.18, QED 0.42
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2cccc(O)c2)c1
InChIKey: FLDNJAIKKISQOB-CMDGGOBGSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 269.3, ALogP 3.21, HBA 4, HBD 2, PSA 58.56, QED 0.65
Compound (SMILES): CC1=C(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(C)(C)CCC1
InChIKey: ONVAZOFSMZWKGM-LICLKQGHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.36, ALogP 4.43, HBA 6, HBD 1, PSA 110.67, QED 0.49
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccc(C(=O)O)cc2)cc1OC.O=S(=O)(O)O
InChIKey: GVCIXEIHDAUBCZ-NWBUNABESA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): C(=N/n1cncn1)\c1ccc(N2CCOCC2)cc1
InChIKey: AZPJXZMRNIYUPF-OQLLNIDSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 257.3, ALogP 1, HBA 6, HBD 0, PSA 55.54, QED 0.77
Compound (SMILES): FC(F)Oc1ccc(/C=N/n2c(S)nnc2Cc2ccc(Br)cc2)cc1
InChIKey: MTOLHBJBDYZERN-UFFVCSGVSA-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 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 439.29, ALogP 4.4, HBA 6, HBD 1, PSA 52.3, QED 0.46
Compound (SMILES): COc1ccc(/C=N/c2ccc3[nH]ncc3c2)c(O)c1
InChIKey: MKWJEACOGUULPU-LZYBPNLTSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  35330 nM (pChEMBL 4.452000141143799)
Descriptors: MW 267.29, ALogP 3.03, HBA 4, HBD 2, PSA 70.5, QED 0.72
Compound (SMILES): COc1ccc(/C=N/NC(N)=S)cc1OC(=O)c1cccc2ccccc12
InChIKey: PYAMNADAQIAPDC-WSDLNYQXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.44, ALogP 3.23, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): O=C(CNC(=O)c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: GFXCXLANLQRORB-LZYBPNLTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.34, ALogP 1.54, HBA 6, HBD 2, PSA 113.7, QED 0.47
Compound (SMILES): CN(C(=O)/C(=N/Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F)c1ccccc1
InChIKey: NBFUTRHFZTUZSC-VULFUBBASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 417.31, ALogP 4.27, HBA 4, HBD 1, PSA 61.77, QED 0.34
Compound (SMILES): Oc1c(/C=N/c2cccc3cccnc23)sc2ccccc12
InChIKey: KMCISLJBVNPREM-RGVLZGJSSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 304.37, ALogP 4.91, HBA 4, HBD 1, PSA 45.48, QED 0.53
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc(-c3ccccc3)cc2)ccc1Cl
InChIKey: RGQSZFCJTLRELQ-LPYMAVHISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 350.81, ALogP 5.15, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): COc1cc(/C=N/Nc2snc(SC)c2C#N)cc(OC)c1OC
InChIKey: CCHKFOOWXZJJFO-CAOOACKPSA-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 364.45, ALogP 3.21, HBA 9, HBD 1, PSA 88.76, QED 0.46
Compound (SMILES): NC(=O)c1ccccc1/N=C/C=C(\O)c1ccco1
InChIKey: CATWVIZUGQQYCZ-PBEGFQAWSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 256.26, ALogP 2.68, HBA 4, HBD 2, PSA 88.82, QED 0.65
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccc(Cl)cc2)n1C
InChIKey: VXHDIPBISFRJKK-CXUHLZMHSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 294.81, ALogP 3.63, HBA 5, HBD 1, PSA 42.21, QED 0.52
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)[nH]n1
InChIKey: SAGUFNOYZLINCE-ZCPHBQKFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.39, ALogP 2.81, HBA 6, HBD 2, PSA 71.75, QED 0.57
Compound (SMILES): Cc1nnc(N/N=C/c2ccco2)n1N
InChIKey: AUOBAUTVMOQJMR-BJMVGYQFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.21, ALogP 0.34, HBA 7, HBD 2, PSA 94.26, QED 0.43
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(/C=N/c2ccc(OC)cc2)c1O
InChIKey: KXVREXUAKZRPPC-RQZCQDPDSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 302.33, ALogP 2.96, HBA 5, HBD 2, PSA 83.91, QED 0.66
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(F)cc2)c1O
InChIKey: AHZAJUMYTRKYHO-CNHKJKLMSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 334.38, ALogP 2.05, HBA 5, HBD 4, PSA 89.77, QED 0.39
Compound (SMILES): O=C(Cc1cc(O)n[nH]1)N/N=C/c1c(F)cccc1Cl
InChIKey: MCAZPIOGYKRBGC-GIDUJCDVSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 296.69, ALogP 1.6, HBA 4, HBD 3, PSA 90.37, QED 0.59
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: VCWSBOYDLOTCCC-RIYZIHGNSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/Nc1nccnc1Cl
InChIKey: SKFXGBGSVNETSS-VIZOYTHASA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.67, ALogP 2.48, HBA 6, HBD 1, PSA 93.31, QED 0.53
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(COc2ccccc2)cc1
InChIKey: RCGUBUHAAHJUQJ-LSDHQDQOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 332.4, ALogP 3.95, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: FTXDWPWWANNCPL-HZHRSRAPSA-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 452.49, ALogP 2.94, HBA 6, HBD 1, PSA 121.98, QED 0.3
Compound (SMILES): COc1cc(/N=C/c2c(CO)cnc(C)c2O)cc(OC)c1OC
InChIKey: PSIRHOWWDLODMR-UFWORHAWSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 30500 nM (pChEMBL 4.519999980926514)
Descriptors: MW 332.36, ALogP 2.36, HBA 7, HBD 2, PSA 93.4, QED 0.79
Compound (SMILES): COc1cc(/C=N/NC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1O
InChIKey: MVTPRRVVBKTNHH-RGVLZGJSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  54450 nM (pChEMBL 4.263999938964844)
Descriptors: MW 343.43, ALogP 3, HBA 4, HBD 3, PSA 82.95, QED 0.58
Compound (SMILES): COc1ccc(C/C(C)=N/NC(=O)c2ccc(Cl)cc2)cc1
InChIKey: IQYODERPOOIHFO-XDHOZWIPSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 316.79, ALogP 3.7, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): COc1ccccc1-c1cnnc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)n1
InChIKey: RCFJOTXEXWEBHO-FSJBWODESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 450.3, ALogP 5.02, HBA 7, HBD 1, PSA 85.43, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc3ccccc3[nH]2)c1
InChIKey: INTFNAOTAHTHOX-OVCLIPMQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 297.27, ALogP 2.62, HBA 6, HBD 3, PSA 116.44, QED 0.39
Compound (SMILES): Clc1ccc(/C=N/Nc2nc(Cl)nc3ccccc23)cc1
InChIKey: JMOVBXPAWPPNLK-GIJQJNRQSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 317.18, ALogP 4.38, HBA 4, HBD 1, PSA 50.17, QED 0.44
Compound (SMILES): O=C(N/N=C/c1cc(Br)c(O)c(Br)c1)c1cc2c(ccc3ccccc32)o1
InChIKey: IXMFDGKJBVOJRF-AUEPDCJTSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors of Hsp90. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007, AID434938]
Measurement: EC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 488.14, ALogP 5.58, HBA 4, HBD 2, PSA 74.83, QED 0.29
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc(OC)c1O
InChIKey: GZRLBTMNMOUIPL-WYMPLXKRSA-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 411.43, ALogP 3.72, HBA 6, HBD 2, PSA 85.08, QED 0.48
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=N/NC(=O)c1ccncc1
InChIKey: KNMLUVMHXDVGLJ-QGMBQPNBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.07, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(Br)o1
InChIKey: YMIVUKFBGBRZQS-CIAFOILYSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 399.24, ALogP 4.39, HBA 4, HBD 1, PSA 63.83, QED 0.49
Compound (SMILES): N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1
InChIKey: HWKSRYZZIQPFOK-CSKARUKUSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.18, ALogP 4.93, HBA 2, HBD 1, PSA 52.47, QED 0.68
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)cc1
InChIKey: RYVRPCQNGCQISY-HPNDGRJYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 460.51, ALogP 4.32, HBA 5, HBD 2, PSA 112.9, QED 0.57
Compound (SMILES): C=C(C)C1CC=C(C)/C(=N/Nc2ccccc2[N+](=O)[O-])C1
InChIKey: BLJLQRKYWHELPR-OBGWFSINSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 285.35, ALogP 4.3, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1/N=C/C=C(/O)c1ccco1
InChIKey: DBIANFQUPCKYFW-MYWVIAIHSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.26, ALogP 3.8, HBA 5, HBD 1, PSA 88.87, QED 0.4
Compound (SMILES): CCCN1C(=O)/C(=C/c2ccco2)S/C1=N/c1ccc(OC)cc1
InChIKey: PJISWKBBHQWKMQ-MPOVVXLQSA-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 342.42, ALogP 4.3, HBA 5, HBD 0, PSA 55.04, QED 0.76
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(F)cc2)c2cccc3cccnc23)cc1
InChIKey: HYXIGUAUIYZRCA-LQKURTRISA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 476.53, ALogP 4.03, HBA 5, HBD 1, PSA 91.73, QED 0.32
Compound (SMILES): COc1cccc(/C=N/Nc2ncnc(N)c2[N+](=O)[O-])c1OC
InChIKey: GPJLJTOXKYVIPJ-UBKPWBPPSA-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 318.29, ALogP 1.43, HBA 9, HBD 2, PSA 137.79, QED 0.46
Compound (SMILES): O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/C=C/c1ccco1
InChIKey: UOBUXBNSIUGAKV-MOPJDAFUSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 416.55, ALogP 4.33, HBA 8, HBD 1, PSA 80.38, QED 0.32
Compound (SMILES): Clc1ccccc1COc1ccc(/C=N/n2cnnc2)cc1
InChIKey: GOQHIFKAVZWOII-AWQFTUOYSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 312.76, ALogP 3.39, HBA 5, HBD 0, PSA 52.3, QED 0.68
Compound (SMILES): O=C(N/N=C/c1cccc(Br)c1)c1ccc(Br)cc1
InChIKey: WSCPIIKPPACVIG-RQZCQDPDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 382.06, ALogP 3.98, HBA 2, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): C/C(=N\NC(=O)C(=O)N/N=C(\C)c1cccc(O)c1)c1cccc(O)c1
InChIKey: CRQYGHDOMCMKLL-AYKLPDECSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 354.37, ALogP 1.48, HBA 6, HBD 4, PSA 123.38, QED 0.38
Compound (SMILES): CCCN(CCC)Cc1c(C(=O)N/N=C/c2c[nH]c3ccccc23)nnn1-c1nonc1N
InChIKey: HQWKXTOANKDROA-WYMPLXKRSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: Image-based HTS for Selective Agonists of GPR55. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1965, AID2338, AID2339, AID2340, AID2341, AID2347, AID2843, AID2844, AID434922, AID434924, AID434925, AID434928, AID434929, AID463192, AID485279]
Measurement: EC50 = 905.42 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.51, ALogP 2.1, HBA 10, HBD 3, PSA 156.14, QED 0.24
Compound (SMILES): CC(C)NC(=S)N/N=C/c1c[nH]c2ccccc12
InChIKey: NCHIYFHYEBZJQW-OVCLIPMQSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.37, ALogP 2.37, HBA 2, HBD 3, PSA 52.21, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(COc2cccc3cccnc23)cc1
InChIKey: UIPIRPSFXHQIOT-AFUMVMLFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.41, ALogP 3.91, HBA 4, HBD 2, PSA 79.37, QED 0.4
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: QKBVQLQYPZQKGR-CPNJWEJPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.84, ALogP 2.83, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIKey: LYZYSDXWWKZWHH-WYMPLXKRSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 406.37, ALogP 3.54, HBA 6, HBD 1, PSA 86.22, QED 0.3
Compound (SMILES): COc1c(Cl)cc(Cl)cc1/C=N/n1cnnc1
InChIKey: MLPFDRVYCKZVEL-SYZQJQIISA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 271.11, ALogP 2.48, HBA 5, HBD 0, PSA 52.3, QED 0.81
Compound (SMILES): C/C(CC(=O)NC(C)(C)C)=N\NC(=O)c1ccccc1N
InChIKey: VBCAVOJJTNJKOG-VCHYOVAHSA-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 290.37, ALogP 1.68, HBA 4, HBD 3, PSA 96.58, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/n2cnnc2S)cc1
InChIKey: VIICNTOGPGVCNL-VZUCSPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 249.26, ALogP 1.36, HBA 7, HBD 1, PSA 86.21, QED 0.38
Compound (SMILES): C/C(=N\NC1=NC(=O)C(CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C
InChIKey: CMMOEVIGAOHBPR-SSDVNMTOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.93, ALogP 3.99, HBA 5, HBD 2, PSA 82.92, QED 0.6
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1
InChIKey: HJXMYWYCENPIDN-RPPGKUMJSA-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 401.39, ALogP 4.84, HBA 4, HBD 2, PSA 66.63, QED 0.46
Compound (SMILES): Oc1ccc(/C=N\Nc2cnnc(O)c2Cl)c(O)c1
InChIKey: FEYWOMLXNOVYFL-PQMHYQBVSA-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 = 2492.7 nM (pChEMBL 5.599999904632568)
Descriptors: MW 280.67, ALogP 1.69, HBA 7, HBD 4, PSA 110.86, QED 0.5
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N/N=C/c1cccc2cccnc12
InChIKey: HXEQCFJCNGNYNK-QPNANDPSSA-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 368.44, ALogP 3.08, HBA 5, HBD 1, PSA 83.89, QED 0.67
Compound (SMILES): COc1ccc(C/C(C)=N/Nc2nc(C)cc(O)n2)cc1
InChIKey: BTFSTYQHKDKRCA-WOJGMQOQSA-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 = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.34, ALogP 2.53, HBA 6, HBD 2, PSA 79.63, QED 0.65
Compound (SMILES): COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1
InChIKey: LCUBSUMPOWCHHE-OVCLIPMQSA-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 294.76, ALogP 3.17, HBA 4, HBD 1, PSA 50.69, QED 0.7
Compound (SMILES): Cc1cc(-c2ccc(/C=N/n3cnnc3)o2)c([N+](=O)[O-])cc1C
InChIKey: HLAFEYIEKYZTEB-CNHKJKLMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 311.3, ALogP 2.95, HBA 7, HBD 0, PSA 99.35, QED 0.42
Compound (SMILES): O=C(Oc1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: RBWFMAZMPCMMDJ-JVCXMKTPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 531.48, ALogP 5.41, HBA 10, HBD 1, PSA 149.81, QED 0.14
Compound (SMILES): O=C(N/N=C1\CC2CC=CC12)c1ccc(O)cc1
InChIKey: IRZLLOQNQDTOFR-FYWRMAATSA-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 242.28, ALogP 2.07, HBA 3, HBD 2, PSA 61.69, QED 0.62
Compound (SMILES): C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CNc2ccccc2OC)C1
InChIKey: LCNFAOVEZAENHQ-OSGFXRFRSA-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 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 327.43, ALogP 3.51, HBA 4, HBD 2, PSA 62.72, QED 0.62
Compound (SMILES): COc1ccc(NCC(=O)N/N=C(\C)c2cc3ccccc3o2)cc1
InChIKey: TZRKIMMKWJCKMZ-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.38, ALogP 3.39, HBA 5, HBD 2, PSA 75.86, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)CN(c1ccccc1)S(C)(=O)=O)c1ccccc1O
InChIKey: CAWJVIUCVHQNOI-QGOAFFKASA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.42, ALogP 1.7, HBA 5, HBD 2, PSA 99.07, QED 0.6
Compound (SMILES): N/C(=N\N=C\c1ccc2c(c1)OCO2)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: BFJZKGUURAWRPN-LSFURLLWSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 440.44, ALogP 1.83, HBA 8, HBD 2, PSA 143.88, QED 0.31
Compound (SMILES): CCOc1cc(/C=N/NC(=O)c2cccs2)cc([N+](=O)[O-])c1O
InChIKey: FXFFYZQCTRNTHS-OVCLIPMQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.34, ALogP 2.52, HBA 7, HBD 2, PSA 114.06, QED 0.48
Compound (SMILES): CC(/C=N/Nc1nc2ccccc2[nH]1)=C\c1ccccc1
InChIKey: MJFYHRZGUJYCJC-GTSFMQCKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 276.34, ALogP 4.06, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)s1
InChIKey: IIKSNYJHBPELFK-OQLLNIDSSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.46, ALogP 3.87, HBA 6, HBD 1, PSA 43.07, QED 0.69
Compound (SMILES): COC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1
InChIKey: DXOCXLQDKQTJNK-FRKPEAEDSA-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 313.14, ALogP 3.94, HBA 4, HBD 1, PSA 63.83, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1ccc2[nH]cnc2c1)c1cccs1
InChIKey: SPLVKFWDZYZSKR-MFOYZWKCSA-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 284.34, ALogP 2.78, HBA 4, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccc(Br)c3)nc2n1
InChIKey: JTADNKXPMRXHMA-QGMBQPNBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 419.31, ALogP 2.75, HBA 7, HBD 1, PSA 84.54, QED 0.39
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: UJCXWNVXRNXTAK-YDZHTSKRSA-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 372.45, ALogP 4.43, HBA 5, HBD 1, PSA 67.24, QED 0.43