lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Brc1ccc(/C=C/C=N/Nc2nc3ccccc3s2)cc1
InChIKey: VZVXFHISDRFKJW-DKABEWEPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 358.26, ALogP 5.17, HBA 4, HBD 1, PSA 37.28, QED 0.52
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1ccccc1
InChIKey: GALNGBXIGPDSLA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 281.34, ALogP 2.51, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Cc1nc2ccccn2c1C(=O)N/N=C/c1cc(C)n(-c2ccc(Br)cc2)c1C
InChIKey: CLDNIYANXXMZBC-ZMOGYAJESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 450.34, ALogP 4.58, HBA 5, HBD 1, PSA 63.69, QED 0.37
Compound (SMILES): C/C(=N\NC(=O)CC(C)C)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O
InChIKey: CPRGVHNVBBZCNS-AUEPDCJTSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 425.44, ALogP 4.09, HBA 7, HBD 2, PSA 92.4, QED 0.48
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccncc2)cc1Cn1nc([N+](=O)[O-])c(Br)c1C
InChIKey: DRQUFWBBLXLIFZ-LSHDLFTRSA-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 473.29, ALogP 3.08, HBA 8, HBD 1, PSA 124.54, QED 0.32
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/c1ccccc1-c1nc2ccccc2[nH]1
InChIKey: HOCMMTZZDZSGGP-MFKUBSTISA-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 363.42, ALogP 5.84, HBA 3, HBD 2, PSA 61.27, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc2c(c1)Nc1ccccc1S2
InChIKey: ADFBGCZUZKLTKQ-YDZHTSKRSA-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 375.45, ALogP 4.75, HBA 5, HBD 3, PSA 73.72, QED 0.36
Compound (SMILES): CC(/C=C/c1ccccc1)=N\Nc1nc(C)cc(C)n1
InChIKey: LKNGYKNEBTZMJN-PAADAATBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.35, ALogP 3.59, HBA 4, HBD 1, PSA 50.17, QED 0.68
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(Br)c1OCC(=O)N(C)C
InChIKey: VBFFJWNXNVBUCF-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 446.31, ALogP 3.25, HBA 6, HBD 2, PSA 91.84, QED 0.43
Compound (SMILES): COc1cccc(OCCn2cc(/C=N/NC(=O)c3ccncc3)c3ccccc32)c1
InChIKey: LPCBGGNPTPHPAU-WGOQTCKBSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.47, ALogP 3.89, HBA 6, HBD 1, PSA 77.74, QED 0.35
Compound (SMILES): CN(C)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2cccc(Br)c2)cc1
InChIKey: VJYCAFVCJFOLHC-JVWAILMASA-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 490.36, ALogP 6.14, HBA 6, HBD 0, PSA 67.93, QED 0.24
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: LDMMCQDVWTUDJM-DHRITJCHSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 423.86, ALogP 4.16, HBA 5, HBD 4, PSA 111.02, QED 0.28
Compound (SMILES): O=C(NNC(=O)C(O)(c1ccccc1)c1ccccc1)/C(O)=C/C(=O)c1ccc(Cl)cc1
InChIKey: OCPVWURNPSDGLX-QNGOZBTKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.88, ALogP 3.05, HBA 5, HBD 4, PSA 115.73, QED 0.2
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccn(Cc2ccc(Cl)cc2)n1
InChIKey: RFMFFQQHSHUMAP-BHGWPJFGSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 456.73, ALogP 4.59, HBA 4, HBD 2, PSA 75.07, QED 0.34
Compound (SMILES): CCOc1cc(/C=N/NC(=O)CSc2cccc3cccnc23)ccc1O
InChIKey: GBIKYAYDJORKEC-WSDLNYQXSA-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  7450 nM (pChEMBL 5.127999782562256)
Descriptors: MW 381.46, ALogP 3.58, HBA 6, HBD 2, PSA 83.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccccc4Br)nn3c2=O)o1
InChIKey: BVUAQJINEZJNCE-JYRVWZFOSA-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 388.25, ALogP 3.03, HBA 6, HBD 0, PSA 60.4, QED 0.53
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1
InChIKey: QIKAXQVLNLCFNZ-AUEPDCJTSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2oc3c(c12)CCCC3
InChIKey: LPEZOVFEHBQZGJ-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 373.41, ALogP 3.92, HBA 6, HBD 1, PSA 80.62, QED 0.54
Compound (SMILES): C/C(N)=C(/C#N)C(=O)COC(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIKey: SFVIJKBSZIEJFW-JQIJEIRASA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 405.48, ALogP 1.65, HBA 7, HBD 1, PSA 130.56, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/n2cnc3ccccc32)c1
InChIKey: NWCCPXKNWSXKJM-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 282.26, ALogP 2.53, HBA 6, HBD 1, PSA 93.55, QED 0.45
Compound (SMILES): Cc1ccsc1/C=N\NC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: RZOPDLQPYCWIQT-NVNXTCNLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 2.84, HBA 4, HBD 2, PSA 70.14, QED 0.67
Compound (SMILES): C=CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1
InChIKey: VFQSWLOXLLXHME-ZVHZXABRSA-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 444.52, ALogP 4.47, HBA 9, HBD 2, PSA 109.31, QED 0.25
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(Cl)s2)n(C)c1C
InChIKey: SYMZLNUWBPNEIT-SQFISAMPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 344.85, ALogP 3.03, HBA 6, HBD 0, PSA 60.66, QED 0.8
Compound (SMILES): C(=N/Nc1nc2ccccc2s1)\c1cccs1
InChIKey: YHGVHRFSRANAMU-MDWZMJQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 259.36, ALogP 3.8, HBA 5, HBD 1, PSA 37.28, QED 0.57
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccs2)c(C)n1-c1ccccc1
InChIKey: DYWDCGDUMACISD-XDHOZWIPSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.42, ALogP 3.92, HBA 4, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): COc1ccccc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1CC1CCCO1
InChIKey: XTOAWMVAZOOIGP-BZZOAKBMSA-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 437.52, ALogP 3.97, HBA 7, HBD 1, PSA 74.08, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc3ccccc3nc2S)cc1
InChIKey: OTCHKWIOBAZAOG-YBFXNURJSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 337.4, ALogP 3.3, HBA 5, HBD 2, PSA 63.58, QED 0.44
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2cc(C)on2)=C(C#N)C1c1cccs1
InChIKey: QLUVKXOJOMCWIR-LVZFUZTISA-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 444.54, ALogP 4.52, HBA 9, HBD 2, PSA 120.74, QED 0.6
Compound (SMILES): Cc1c(/N=C2\C=CC(=O)c3ccccc32)c(=O)n(-c2ccccc2)n1C
InChIKey: BPCUUELBULRONU-RELWKKBWSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.39, ALogP 3.36, HBA 5, HBD 0, PSA 56.36, QED 0.72
Compound (SMILES): Cc1ccc(-c2nnc(S)n2/N=C/c2cccs2)cc1
InChIKey: MQDTWYIQCZOWAR-OQLLNIDSSA-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 300.41, ALogP 3.49, HBA 6, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): CCOc1ccc(/N=C(\c2nn[nH]n2)c2c(O)c3ccccc3n(C)c2=O)cc1
InChIKey: LEHNSRJVCJAIDA-FXBPSFAMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 390.4, ALogP 2.33, HBA 8, HBD 2, PSA 118.28, QED 0.51
Compound (SMILES): CCc1ccccc1/N=C1/S/C(=C/c2ccccc2OCC(=O)N2CCOCC2)C(=O)N1C
InChIKey: BMHOXMKUSSKJLV-SFFUPWIKSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 465.58, ALogP 3.72, HBA 6, HBD 0, PSA 71.44, QED 0.61
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CN2CCSCC2)c1
InChIKey: UWBUUMATAXXUJJ-MHWRWJLKSA-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 323.42, ALogP 1.2, HBA 6, HBD 1, PSA 63.16, QED 0.63
Compound (SMILES): Cc1cc(N/N=C/c2ccc(F)cc2)nc(NCc2ccccc2)n1
InChIKey: OFVWSWOGBFORDU-LPYMAVHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 335.39, ALogP 3.98, HBA 5, HBD 2, PSA 62.2, QED 0.53
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2=NNC(c3ccccc3)(c3ccccc3)C2)c(O)c1
InChIKey: ZTQOSHKVUPVEBA-PCLIKHOPSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 398.47, ALogP 3.44, HBA 5, HBD 3, PSA 86.08, QED 0.45
Compound (SMILES): CC(/C=N/NC(=O)Cc1cc(O)[nH]n1)=C\c1ccccc1
InChIKey: QKUNHPLRVLQSFK-PADWXVCOSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 284.32, ALogP 1.86, HBA 4, HBD 3, PSA 90.37, QED 0.58
Compound (SMILES): C/C(CC1CC(C)OC1=O)=N\NC(N)=S
InChIKey: SONUJDJSQFKHDW-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 229.31, ALogP 0.54, HBA 4, HBD 2, PSA 76.71, QED 0.32
Compound (SMILES): Oc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)cc1O
InChIKey: RKPVWVMSFURBEQ-DJKKODMXSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 313.74, ALogP 3.75, HBA 5, HBD 3, PSA 77.74, QED 0.39
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2ccc(C)cc2)n(C)c1C
InChIKey: PNLUJEMBRDLUML-MSUUIHNZSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 318.4, ALogP 2.62, HBA 5, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): O=C(N/N=C/c1ccco1)c1cccc(N2Cc3ccccc3C2)c1
InChIKey: LUYKEUCRTACKLG-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 331.38, ALogP 3.56, HBA 4, HBD 1, PSA 57.84, QED 0.59
Compound (SMILES): CCc1nnc(S)n1/N=C/c1cc(OC)cc([N+](=O)[O-])c1O
InChIKey: YRQYVFWFKBBXCV-AWNIVKPZSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 323.33, ALogP 1.63, HBA 9, HBD 2, PSA 115.67, QED 0.37
Compound (SMILES): CCOc1ccc(N2C(=O)CS/C2=N/NC(=O)COc2ccc3ccccc3c2)cc1
InChIKey: CGCVYHYEAGBORB-WJTDDFOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 435.51, ALogP 3.78, HBA 6, HBD 1, PSA 80.23, QED 0.57
Compound (SMILES): Cc1ccc(/C=N/Nc2ccnc3cc(Cl)ccc23)c(C)c1
InChIKey: RBKKKJWFRWVLQY-SRZZPIQSSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.8, ALogP 4.95, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): COCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12
InChIKey: SCEFRSOJJXXWMU-FSJBWODESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 408.49, ALogP 2.88, HBA 8, HBD 2, PSA 107.42, QED 0.36
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c([N+](=O)[O-])c1
InChIKey: MUXAWCSRHIYSPW-RGVLZGJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 366.33, ALogP 3.02, HBA 7, HBD 1, PSA 119.86, QED 0.41
Compound (SMILES): C(=N/Nc1ncnc2sc3c(c12)CCC3)\c1ccncc1
InChIKey: MZISCFVURKJKCP-UFWORHAWSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 295.37, ALogP 3.02, HBA 6, HBD 1, PSA 63.06, QED 0.6
Compound (SMILES): O=S(=O)(N/N=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccccc1
InChIKey: TYFHLNFSLBQEQI-HZHRSRAPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 389.48, ALogP 4, HBA 4, HBD 1, PSA 63.46, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccco1
InChIKey: IEDGEVHDGLKXIL-FYJGNVAPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 417.87, ALogP 3.89, HBA 5, HBD 2, PSA 100.77, QED 0.47
Compound (SMILES): CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1
InChIKey: ALJIEVIJBAJISI-NCELDCMTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 362.43, ALogP 2.97, HBA 5, HBD 2, PSA 96.91, QED 0.49
Compound (SMILES): CN(C)/C=N/c1c(C#N)cnn1-c1ncnc2sc(-c3ccccc3)cc12
InChIKey: FHLLSNOWUNQSQR-FSJBWODESA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.45, ALogP 3.64, HBA 7, HBD 0, PSA 82.99, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)CSc1nc2ccccc2s1)c1ccco1
InChIKey: QQTALBIAEVXTTG-LICLKQGHSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 331.42, ALogP 3.52, HBA 6, HBD 1, PSA 67.49, QED 0.44
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)/c1=N\C(=O)c1ccncc1
InChIKey: YLSZPMKQUAIYKM-QOMWVZHYSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 431.45, ALogP 2.54, HBA 8, HBD 0, PSA 107.92, QED 0.36
Compound (SMILES): CC1(C)CC(=O)C(=CNc2cc(/N=C/C3=C(O)CC(C)(C)CC3=O)ccc2O)C(=O)C1
InChIKey: LGKFUGGXIBXLDV-BRJLIKDPSA-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 424.5, ALogP 4.55, HBA 7, HBD 3, PSA 116.06, QED 0.28
Compound (SMILES): C/C(=C\C(=S)Nc1ccccc1)Nc1ccccc1
InChIKey: NDEYJZJJXSJYSF-OUKQBFOZSA-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 = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 268.39, ALogP 4.44, HBA 2, HBD 2, PSA 24.06, QED 0.63
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1OC
InChIKey: QBSFDYNRBULVDU-WPWMEQJKSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.49, ALogP 4.59, HBA 6, HBD 1, PSA 85.7, QED 0.34
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)[nH]n1
InChIKey: QXNPWACZJLYZLB-WLRTZDKTSA-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  91570 nM (pChEMBL 4.038000106811523)
Descriptors: MW 369.27, ALogP 2.97, HBA 7, HBD 2, PSA 71.75, QED 0.55
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccc(C)cc1
InChIKey: NKPNHVBFTBWXHW-DHRITJCHSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 418.45, ALogP 3.18, HBA 6, HBD 2, PSA 101.91, QED 0.43
Compound (SMILES): C/C(=N/OCC(=O)Nc1ccccc1)c1cccs1
InChIKey: CWLYHECOFXRVKJ-WJDWOHSUSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.35, ALogP 3.13, HBA 4, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): CCc1cccc2c(/C=N/NC(=O)c3cccc(S(=O)(=O)Nc4ccccc4Cl)c3)c[nH]c12
InChIKey: DXOBFIGSOKZMEU-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.98, ALogP 4.95, HBA 4, HBD 3, PSA 103.42, QED 0.26
Compound (SMILES): COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
InChIKey: KOXBMNHXCXHWIV-RQZCQDPDSA-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 400.25, ALogP 3.34, HBA 6, HBD 1, PSA 85.19, QED 0.36
Compound (SMILES): O=c1c2cn[nH]c2[nH]c(=S)n1-c1ccccc1F
InChIKey: APCDYVTZQMJLCR-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 262.27, ALogP 1.91, HBA 4, HBD 2, PSA 66.47, QED 0.66
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2ccc(C)cn2)cc1OC
InChIKey: PIFLDHHUVGCABF-CMDGGOBGSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 298.34, ALogP 3.22, HBA 5, HBD 1, PSA 60.45, QED 0.66
Compound (SMILES): CC(C)C(=O)Nc1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: NALXJECTZSGYJG-ZVBGSRNCSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 483.16, ALogP 4.28, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): Cc1cccc(NCC(=O)N/N=C\c2cccc(Oc3ccccc3)c2)c1
InChIKey: KKVRXZVXWOZFBU-IWIPYMOSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 359.43, ALogP 4.35, HBA 4, HBD 2, PSA 62.72, QED 0.49
Compound (SMILES): Fc1ccc(/N=c2\ssnc2Cl)c(F)c1
InChIKey: CFHBCHPPTGZOPK-WQLSENKSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.71, ALogP 3.37, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): CCN1/C(=N\N)c2cccc3cccc1c23
InChIKey: DFSVZXRNYAZIHU-SQFISAMPSA-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 = 9976.3 nM (pChEMBL 5)
Descriptors: MW 211.27, ALogP 2.3, HBA 2, HBD 1, PSA 41.62, QED 0.58
Compound (SMILES): COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C(=O)O)c1OC
InChIKey: MZOWRDVJTQNQLQ-IUXPMGMMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.31, ALogP 2.66, HBA 9, HBD 2, PSA 166.43, QED 0.39
Compound (SMILES): C/C(=N\N=C(c1ccccc1)c1ccccc1)c1cccs1
InChIKey: HULVSJVSDJNHLL-HMMYKYKNSA-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 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.42, ALogP 5.01, HBA 3, HBD 0, PSA 24.72, QED 0.48
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N\c1ccc(N(C)C)cc1
InChIKey: XNLDSALKXMOTER-JXAWBTAJSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 296.33, ALogP 1.66, HBA 5, HBD 0, PSA 76.77, QED 0.78
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)Nc1ccccc1
InChIKey: ABYDHFCNXZFOEE-MHWRWJLKSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.72, ALogP 3.5, HBA 2, HBD 2, PSA 53.49, QED 0.65
Compound (SMILES): C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccn1
InChIKey: ANVFTVYZRBNRQR-YBFXNURJSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 278.32, ALogP 2.72, HBA 3, HBD 2, PSA 70.14, QED 0.57
Compound (SMILES): CCOCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21
InChIKey: CNDMTAXTDFSRAZ-NCELDCMTSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 28894 nM (pChEMBL 4.539999961853027)
Descriptors: MW 433.49, ALogP 2.75, HBA 8, HBD 0, PSA 101.75, QED 0.34
Compound (SMILES): Cc1ccc(/C=N/Nc2cccc3cccnc23)c(O)c1
InChIKey: ZBJPAPFVFRJLEQ-YBFXNURJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 277.33, ALogP 3.69, HBA 4, HBD 2, PSA 57.51, QED 0.57
Compound (SMILES): CN(C)c1ccc(/C=N/N2C(=S)SC(C)(C)C2N(O)C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: VKAJUOOPAOQEJT-LPYMAVHISA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 488.6, ALogP 4.36, HBA 8, HBD 2, PSA 114.55, QED 0.2
Compound (SMILES): COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(C#N)cc1
InChIKey: DZFGVEKLYZAKQH-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.29, ALogP 2.44, HBA 5, HBD 2, PSA 98.47, QED 0.67
Compound (SMILES): CCOC(=O)Cn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: NDKMUDTYOJSADG-ICFOKQHNSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 370.43, ALogP 2.11, HBA 7, HBD 0, PSA 77.73, QED 0.75
Compound (SMILES): Cc1sc(N/N=C/c2cccs2)nc1-c1ccccc1
InChIKey: AWDSAJYBMPMVJZ-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.42, ALogP 4.63, HBA 5, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cccc(C(=O)O)c1
InChIKey: DUEWEVXFMNFKQJ-UFFVCSGVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8787 nM (pChEMBL 5.059999942779541)
Descriptors: MW 379.38, ALogP 3.54, HBA 7, HBD 2, PSA 122.65, QED 0.38
Compound (SMILES): Cc1ccc(N/N=C(\C=O)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: OYDUQZJWGLUISR-XDJHFCHBSA-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 = 8294 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.75, ALogP 3.5, HBA 4, HBD 1, PSA 58.53, QED 0.3
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccn1
InChIKey: DNFFPBKFHTVMKK-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): OCC/N=C1\CCCc2c1[nH]c1ccc(Br)cc21
InChIKey: MNATYKCMEKGHIG-DTQAZKPQSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 307.19, ALogP 3.05, HBA 2, HBD 2, PSA 48.38, QED 0.88
Compound (SMILES): COc1ccc(OC)c(/C=N/NC(=O)CC2C(=O)NN=C2C)c1
InChIKey: GMACEGSQYKZCFD-LZYBPNLTSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. FRET-based counterscreen for selective VIM-2 inhibitors: dose response biochemical high throughput screening assay to identify inhibitors of IMP-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 318.33, ALogP 0.67, HBA 6, HBD 2, PSA 101.38, QED 0.59
Compound (SMILES): COc1ccccc1N(CC(=O)N/N=C/c1c(O)ccc2ccccc12)S(C)(=O)=O
InChIKey: MSESHGTVOSFQNM-LPYMAVHISA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 427.48, ALogP 2.47, HBA 6, HBD 2, PSA 108.3, QED 0.44
Compound (SMILES): CN(/N=C/c1cc(Br)cs1)c1cnc2ccccc2n1
InChIKey: QSOMQODMIIEZAZ-REZTVBANSA-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 347.24, ALogP 3.92, HBA 5, HBD 0, PSA 41.38, QED 0.53
Compound (SMILES): C=CCOc1ccc(/C=C/C(C)=N\O)cc1
InChIKey: GZTPGORZSGFMCE-QFERZNBHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 217.27, ALogP 3.11, HBA 3, HBD 1, PSA 41.82, QED 0.36
Compound (SMILES): C/C(=N\NC(N)=S)C1(C)CCCCC1
InChIKey: AMNIXZXHVQGDCK-XYOKQWHBSA-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 213.35, ALogP 2.17, HBA 2, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): Oc1c(/C=N/c2cccnc2)sc2ccccc12
InChIKey: SGLVVBQJUSGTHI-CXUHLZMHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): C/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: HXZOSAQONOPWMH-FEQCYUNNSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.32, ALogP 1.39, HBA 7, HBD 3, PSA 90.34, QED 0.57
Compound (SMILES): CCN(CC)CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
InChIKey: FSSPFNPJPNQALE-BUVRLJJBSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: PUBCHEM_BIOASSAY: Trypsin Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 362.48, ALogP 3.62, HBA 5, HBD 0, PSA 60.45, QED 0.48
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1
InChIKey: UQXXCSADSBHOBJ-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 392.37, ALogP 2.93, HBA 6, HBD 2, PSA 110.36, QED 0.51
Compound (SMILES): Br.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIKey: DFBVSQDCDICOOO-ZIOFAICLSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 327.38, ALogP 3.86, HBA 5, HBD 1, PSA 45.98, QED 0.87
Compound (SMILES): O=C(N/N=C(\Cc1ncc[nH]1)c1ccccc1)c1ccncc1
InChIKey: RQBHYALYYSCIKB-RCCKNPSSSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 305.34, ALogP 2.18, HBA 4, HBD 2, PSA 83.03, QED 0.56
Compound (SMILES): CCC(C)/C(C)=N/NC(=O)c1ccc(CSc2nc3ccccc3s2)cc1
InChIKey: KCEULTKIUOAHCQ-HZHRSRAPSA-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 397.57, ALogP 5.74, HBA 5, HBD 1, PSA 54.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=S)NCc1ccccc1
InChIKey: GHWJEVFHHYJJAE-UDWIEESQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.44, ALogP 3.47, HBA 2, HBD 3, PSA 52.21, QED 0.39