lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1NCC(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: UUSJWLDMBJMRQS-WSDLNYQXSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 349.39, ALogP 3.12, HBA 5, HBD 3, PSA 82.95, QED 0.47
Compound (SMILES): O=C(CSCc1cccc(Br)c1)N/N=C/c1ccc2c(c1)OCO2
InChIKey: ISXZCSNFKOBHHY-UFWORHAWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 407.29, ALogP 3.56, HBA 5, HBD 1, PSA 59.92, QED 0.59
Compound (SMILES): COc1ccc(/N=C(\C)C2=C(O)SCC2=O)cc1
InChIKey: RFVLMUYUFUIKDD-RIYZIHGNSA-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 263.32, ALogP 2.87, HBA 5, HBD 1, PSA 58.89, QED 0.85
Compound (SMILES): CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1ccccc1
InChIKey: POMGHDAMKWRHBJ-LDTXJDIMSA-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 308.34, ALogP 3.23, HBA 4, HBD 1, PSA 59.92, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)cc1
InChIKey: DMRFMQUSNOVOIX-HZHRSRAPSA-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 376.46, ALogP 4.26, HBA 5, HBD 1, PSA 70.73, QED 0.49
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc(OC)c1O
InChIKey: OOBPZXCFGNUKJD-ZMOGYAJESA-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 417.42, ALogP 3.98, HBA 7, HBD 2, PSA 106.18, QED 0.36
Compound (SMILES): CCOC(=O)c1cc(CC)sc1/N=C/c1c(O)ccc2ccccc12
InChIKey: WCVNBBDGDTULRC-CIAFOILYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 353.44, ALogP 5.1, HBA 5, HBD 1, PSA 58.89, QED 0.51
Compound (SMILES): C/C(CC1CC(COCCC(C)C)OC1=O)=N\NC(N)=S
InChIKey: DHJWXOMBAMDTBA-MHWRWJLKSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 315.44, ALogP 1.58, HBA 5, HBD 2, PSA 85.94, QED 0.23
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1cc([N+](=O)[O-])c(O)cc1O)C1C=CC2C12CC2
InChIKey: RFANXZJDXURZHL-FBCYGCLPSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 369.33, ALogP 1.54, HBA 7, HBD 2, PSA 133.34, QED 0.27
Compound (SMILES): Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1
InChIKey: PBLILUKPLMWFEG-YDZHTSKRSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 417.45, ALogP 3.47, HBA 8, HBD 1, PSA 116.37, QED 0.45
Compound (SMILES): C/C(CCc1ccco1)=N\NC(=O)CNc1c(Br)cc(Br)cc1Br
InChIKey: VQGKYIFYJKCEHU-UFFVCSGVSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 522.04, ALogP 5.1, HBA 4, HBD 2, PSA 66.63, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIKey: MXJCNQHJGIFCAA-DJKKODMXSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 441.12, ALogP 3.75, HBA 4, HBD 2, PSA 64.93, QED 0.56
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NCCc2ccccc2)s1
InChIKey: AWEXBSKWBSDLTD-GZTJUZNOSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 303.46, ALogP 3.1, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): CCC(C)c1ccc(OCCn2cc(/C=N/NC(=O)CSc3nnc(C)s3)c3ccccc32)cc1
InChIKey: HJBYJERZLJQOFQ-JFLMPSFJSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 507.69, ALogP 5.64, HBA 8, HBD 1, PSA 81.4, QED 0.16
Compound (SMILES): CCC/C=N/Nc1nnc(Cc2ccccc2)c(O)n1
InChIKey: PMEAYXFHZZBDEQ-OQLLNIDSSA-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 271.32, ALogP 2.37, HBA 6, HBD 2, PSA 83.29, QED 0.62
Compound (SMILES): CNc1c(N)c(=O)oc2ccccc12
InChIKey: VUGQMTSDCGZIHF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 190.2, ALogP 1.42, HBA 4, HBD 2, PSA 68.26, QED 0.67
Compound (SMILES): Cc1ccn2c(C(=O)N/N=C\c3cccs3)c(C)nc2c1
InChIKey: VZZUVBBCDDRMGD-SXGWCWSVSA-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 298.37, ALogP 2.78, HBA 5, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1
InChIKey: LLLQTDSSHZREGW-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 501.05, ALogP 4.68, HBA 5, HBD 1, PSA 70.08, QED 0.41
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1ccc(O)cc1O
InChIKey: OWVRDNXXFQEPHI-DJKKODMXSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.34, ALogP 0.74, HBA 6, HBD 4, PSA 120.25, QED 0.44
Compound (SMILES): CC/N=C1\S/C(=C\c2cc(OCC)c(O)cc2Br)C(=O)N1CC
InChIKey: GZSFHLWVIMNVMW-ABTZFFQLSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.31, ALogP 3.87, HBA 5, HBD 1, PSA 62.13, QED 0.76
Compound (SMILES): CC(/C=N/Nc1nc(C)cc(O)n1)=C\c1ccccc1
InChIKey: DVHWAWBKZIAYLA-AIEDVMPDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 268.32, ALogP 2.99, HBA 5, HBD 2, PSA 70.4, QED 0.66
Compound (SMILES): CCC/C(=N/NC(=O)c1cccc(Cl)c1)c1ccccc1
InChIKey: WVVDZNSMZFCITH-MNDPQUGUSA-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 300.79, ALogP 4.27, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): Brc1ccc(N/N=C(/N=Nc2nn[nH]n2)c2ccccc2)cc1
InChIKey: DAXFTEHLGLQKMU-BRAXBSALSA-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 = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.2, ALogP 3.52, HBA 6, HBD 2, PSA 103.57, QED 0.32
Compound (SMILES): C/C(=N\NC(=O)c1[nH]c2c([N+](=O)[O-])cc(C)cc2c1-c1ccccc1)c1cccnc1
InChIKey: FUDUJVQLOHZCQO-CVKSISIWSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 413.44, ALogP 4.6, HBA 5, HBD 2, PSA 113.28, QED 0.28
Compound (SMILES): CCOC(=O)c1c(/N=C/N(C)C)c2cc([N+](=O)[O-])cnc2n1C
InChIKey: QYWIWLBZTHXNOY-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.32, ALogP 1.88, HBA 7, HBD 0, PSA 102.86, QED 0.27
Compound (SMILES): CCC1S/C(=N/N=C/c2ccco2)N(Cc2ccccc2)C1=O
InChIKey: FQRPOUBLXAAISR-HIIRIOHQSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 327.41, ALogP 3.52, HBA 5, HBD 0, PSA 58.17, QED 0.62
Compound (SMILES): CCOc1cc(/C=N/Nc2cccc(C(=O)O)c2)ccc1OC(=O)c1ccccc1
InChIKey: MPGVZRQJFBDTLE-BUVRLJJBSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 404.42, ALogP 4.45, HBA 6, HBD 2, PSA 97.22, QED 0.25
Compound (SMILES): COc1ccc(Br)cc1/C(C)=N/NC1=NCCN1.Cl
InChIKey: CNJHKQNTLWNNIH-OHGISNTKSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.18, ALogP 1.73, HBA 5, HBD 2, PSA 58.01, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc(OC)c1OC
InChIKey: HRFJQIOKKUYKAI-WGOQTCKBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.49, ALogP 4.36, HBA 6, HBD 1, PSA 74.08, QED 0.33
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(N)=O)cc(Br)c1O
InChIKey: WGCFOSRAWHJGDQ-LHHJGKSTSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.14, ALogP 0.49, HBA 5, HBD 3, PSA 114.01, QED 0.42
Compound (SMILES): COc1ccc(Oc2ccccc2/C=N/O)cc1
InChIKey: VQIZBHKIVMCESZ-XNTDXEJSSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 243.26, ALogP 3.3, HBA 4, HBD 1, PSA 51.05, QED 0.51
Compound (SMILES): O=[N+]([O-])c1c(O)oc2ccccc2/c1=N\c1cccc2ccccc12
InChIKey: ODNUWHHKSQVTMO-LVZFUZTISA-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 332.32, ALogP 4.43, HBA 5, HBD 1, PSA 88.87, QED 0.43
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2ccc(N3CCCC3=O)cc2)c1
InChIKey: GJXKCNUCLWWCRU-UDWIEESQSA-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 353.38, ALogP 2.29, HBA 5, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): CCOc1ccc(-c2c(C(=O)N/N=C(\C)c3ccco3)nnn2-c2nonc2N)cc1
InChIKey: MWDAJIIMBJNWMK-SRZZPIQSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 422.41, ALogP 2.05, HBA 11, HBD 2, PSA 159.48, QED 0.34
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1/C=N/NC(=O)CNC(=O)c1cccc(F)c1
InChIKey: ZZYHEWDRAJIITC-AWQFTUOYSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.33, ALogP 1.62, HBA 6, HBD 2, PSA 122.93, QED 0.43
Compound (SMILES): O=C(Cn1nc2ccccc2n1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: LAHSQHUSUVZVHG-LZYBPNLTSA-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 = 35397.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.3, ALogP 1.2, HBA 8, HBD 2, PSA 135.54, QED 0.41
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CN3C(=O)c4cccc5cccc3c45)cc2)cc1O
InChIKey: CRDOCDKYXPCHRG-RWPZCVJISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 451.48, ALogP 4.48, HBA 5, HBD 2, PSA 91.23, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1cc(C)[nH]n1)C(C)(C)C
InChIKey: RRCQXKXYASCIBU-MDWZMJQESA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 222.29, ALogP 1.87, HBA 3, HBD 2, PSA 70.14, QED 0.59
Compound (SMILES): CC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1Cl
InChIKey: LVQFLXDTNBWCLE-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 316.79, ALogP 3.89, HBA 3, HBD 1, PSA 50.69, QED 0.67
Compound (SMILES): COc1ccc(C(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)cc1
InChIKey: MVTRHYVYPOLGPZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 328.29, ALogP 2.5, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/C=C/c3ccccc3[N+](=O)[O-])CC2)cc1
InChIKey: PXQDVFXXMVKPRB-MDWZQWPHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 364.45, ALogP 3.72, HBA 5, HBD 0, PSA 61.98, QED 0.45
Compound (SMILES): CN1CCc2c(sc(/N=C/c3ccco3)c2C(N)=O)C1
InChIKey: ZWBYFQRXQGXFRE-FRKPEAEDSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 289.36, ALogP 2.18, HBA 5, HBD 1, PSA 71.83, QED 0.88
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)Nc1ccccc1
InChIKey: LXYULBFYHDEHCX-WOJGMQOQSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.34, ALogP 3.63, HBA 2, HBD 3, PSA 69.28, QED 0.5
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccc(OC)c(CSc3ccccn3)c2)cc1
InChIKey: AVRUSNQJCTZOCI-ZVHZXABRSA-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 407.5, ALogP 4.16, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): O=C(N/N=C/c1cnc(N2CCOCC2)s1)c1ccccc1
InChIKey: WCGWNZWYEZQGNK-GZTJUZNOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 316.39, ALogP 1.74, HBA 6, HBD 1, PSA 66.82, QED 0.69
Compound (SMILES): COc1cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)ccc1O
InChIKey: ABURDUMLEUCKOY-LABBUYSVSA-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 459.46, ALogP 3.05, HBA 7, HBD 3, PSA 118.48, QED 0.28
Compound (SMILES): Nc1nnnn1/N=C/c1ccccn1
InChIKey: FPNUEHDMQDJNTF-BJMVGYQFSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 189.18, ALogP -0.47, HBA 7, HBD 1, PSA 94.87, QED 0.64
Compound (SMILES): O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIKey: NHMKIIPNISJRES-LFVJCYFKSA-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 423.49, ALogP 2.69, HBA 5, HBD 2, PSA 96.86, QED 0.41
Compound (SMILES): O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C/c1ccccc1C(=O)O
InChIKey: XBAHMULXXIBZKP-WGOQTCKBSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 544.43, ALogP 3.53, HBA 5, HBD 2, PSA 116.14, QED 0.3
Compound (SMILES): ClC(/C=N/n1cnnc1)=C/c1ccccc1
InChIKey: DQFZMCBEFYMOEH-WURNTEHJSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 232.67, ALogP 2.39, HBA 4, HBD 0, PSA 43.07, QED 0.76
Compound (SMILES): C/C(=N\NC(=O)C1COc2ccccc2O1)c1ccc(C)o1
InChIKey: QRPNGGYJOQLDMM-GZTJUZNOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.31, ALogP 2.27, HBA 5, HBD 1, PSA 73.06, QED 0.7
Compound (SMILES): C=CCn1/c(=N/C(=O)CN2C(=O)CCC2=O)sc2cc(S(N)(=O)=O)ccc21
InChIKey: BMTLTZBRLFXUJM-VLGSPTGOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.46, ALogP 0.11, HBA 7, HBD 1, PSA 131.9, QED 0.55
Compound (SMILES): C/N=C/c1nc(-c2ccccc2)oc1O
InChIKey: NHBUZJDSBIXEPC-KPKJPENVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 202.21, ALogP 2.1, HBA 4, HBD 1, PSA 58.62, QED 0.76
Compound (SMILES): O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: OOFFMUXXDWVAEX-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 374.33, ALogP 2.31, HBA 6, HBD 3, PSA 133.93, QED 0.39
Compound (SMILES): C/C(=N\NC(=O)c1c(C)nc2ccccn12)c1ccccc1F
InChIKey: BFJCUCVUDSRTJL-RGVLZGJSSA-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 310.33, ALogP 2.94, HBA 4, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1)C(=O)N1CCCCCC1
InChIKey: ATGKBKDXOLFGOO-GZTJUZNOSA-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 = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.78, ALogP 2.19, HBA 3, HBD 1, PSA 61.77, QED 0.52
Compound (SMILES): Cc1cccc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(Cl)nc2)c1
InChIKey: HJKVNICCYXDOJN-HIXSDJFHSA-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 361.83, ALogP 4.65, HBA 2, HBD 0, PSA 45.56, QED 0.62
Compound (SMILES): COc1cccc(/C=N/Nc2c(Cl)cncc2Cl)c1O
InChIKey: ZFTYDHSJKFOZCC-YAXRCOADSA-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 = 19800.3 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.16, ALogP 3.55, HBA 5, HBD 2, PSA 66.74, QED 0.67
Compound (SMILES): C/C(=N\NC(=O)C(C)Sc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: FJULINUQVYPAJA-LDADJPATSA-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 343.41, ALogP 3.62, HBA 5, HBD 1, PSA 84.6, QED 0.38
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/n1cnnc1
InChIKey: VBMNRCQDVFQBDJ-GIDUJCDVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 225.25, ALogP 1.95, HBA 4, HBD 1, PSA 58.86, QED 0.68
Compound (SMILES): CC(/C=C/c1ccco1)=N/NC(=O)c1ccccc1Cl
InChIKey: TYURSFSDLASZDN-JMAVEDQASA-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 288.73, ALogP 3.75, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(Cl)c(/C=N/n2c(S)nnc2-c2ccncc2)c1
InChIKey: BXBCXXVNSZKXCV-CAOOACKPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 360.79, ALogP 3.07, HBA 8, HBD 1, PSA 99.1, QED 0.33
Compound (SMILES): COC(=O)c1nn(-c2ccccc2)c(Cl)c1/C=N/OCc1ccc(Cl)cc1Cl
InChIKey: DXLGNPSSIAYASH-AUEPDCJTSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 438.7, ALogP 5.17, HBA 6, HBD 0, PSA 65.71, QED 0.3
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2(O)c3ccccc3-c3ccccc32)cc1
InChIKey: VLZQJBMQHZZCTR-BUVRLJJBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.42, ALogP 3.45, HBA 4, HBD 2, PSA 70.92, QED 0.53
Compound (SMILES): Cc1ccc(Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: GLCAXWJIIVJWAB-FSJBWODESA-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 403.45, ALogP 1.63, HBA 9, HBD 1, PSA 99.1, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIKey: KFIYVEUYHJJSNG-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.79, ALogP 2.87, HBA 5, HBD 1, PSA 101.67, QED 0.51
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccs2)n(C)c1C
InChIKey: UWHDIVYSYWNAEV-YPKPFQOOSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 310.4, ALogP 2.37, HBA 6, HBD 0, PSA 60.66, QED 0.82
Compound (SMILES): CCn1c(SCC(=O)N/N=C/C=C/c2ccco2)nnc1-c1ccccc1
InChIKey: PVVBAGUAIVBWBE-UPINRHINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.46, ALogP 3.47, HBA 7, HBD 1, PSA 85.31, QED 0.37
Compound (SMILES): CO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YHCKWXPMSRPEKF-JXAWBTAJSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.34, ALogP 0.69, HBA 9, HBD 1, PSA 136.15, QED 0.37
Compound (SMILES): Cn1c(=O)c(/C(=N/c2ccccc2C(C)(C)C)c2nn[nH]n2)c(O)c2ccccc21
InChIKey: XTQNBYRLHKTGPL-NKFKGCMQSA-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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.46, ALogP 3.22, HBA 7, HBD 2, PSA 109.05, QED 0.51
Compound (SMILES): C=CCn1cc/c(=N\C=C(C#N)C#N)c2ccccc21
InChIKey: BKTRLKZUZALVQY-XDJHFCHBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 260.3, ALogP 2.66, HBA 4, HBD 0, PSA 64.87, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=N/n1c(S)nnc1C(F)(F)F
InChIKey: ZEYNACLITBLICX-LHHJGKSTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 317.25, ALogP 2.38, HBA 7, HBD 1, PSA 86.21, QED 0.41
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1C
InChIKey: YCSNRPBNJIJNDF-SQFISAMPSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: PUBCHEM_BIOASSAY: Dose response cell-based high-throughput screening assay to measure PERK inhibition. (Class of assay: confirmatory) [Related pubchem assays: 1416 ]
Measurement: EC50 > 55700 nM (pChEMBL 4.254000186920166)
Descriptors: MW 295.34, ALogP 1.71, HBA 4, HBD 1, PSA 61.77, QED 0.92
Compound (SMILES): CCOc1cc(/C=N/NC(=O)C(C)Sc2ccccn2)ccc1O
InChIKey: DGEVAJSNMOTKHT-YBFXNURJSA-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  39830 nM (pChEMBL 4.400000095367432)
Descriptors: MW 345.42, ALogP 2.82, HBA 6, HBD 2, PSA 83.81, QED 0.46
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)c(OC)c1
InChIKey: YXYBNAMSWOQJQG-OPEKNORGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 436.82, ALogP 5.28, HBA 6, HBD 1, PSA 68.63, QED 0.42
Compound (SMILES): Cc1ccc(/C=N/NC(=S)NC2CCS(=O)(=O)C2)cc1
InChIKey: JJLWWHJFQGMBSJ-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 0.98, HBA 4, HBD 2, PSA 70.56, QED 0.49
Compound (SMILES): CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1
InChIKey: RXBNZFDFXOIVLY-YBFXNURJSA-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 330.45, ALogP 4.31, HBA 4, HBD 1, PSA 50.69, QED 0.47
Compound (SMILES): CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(C(C)C)=CC1=O
InChIKey: JOAZFEQBMGEEKE-BMRADRMJSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.38, ALogP 2.93, HBA 3, HBD 0, PSA 63.57, QED 0.81
Compound (SMILES): COc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(C)s2)c2ccccc2n1
InChIKey: NNHCIFIEOHNHGT-ZVHZXABRSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 401.49, ALogP 5.04, HBA 5, HBD 1, PSA 63.58, QED 0.38
Compound (SMILES): Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1
InChIKey: DICKQDCOOVAMTH-LDADJPATSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 309.39, ALogP 3.61, HBA 4, HBD 1, PSA 46.39, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/Nc2cnnc(O)n2)o1
InChIKey: VKRGPDJCPFGKHB-ONNFQVAWSA-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 = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 219.2, ALogP 0.92, HBA 7, HBD 2, PSA 96.43, QED 0.59
Compound (SMILES): COc1ccc(/C=c2\s/c(=C\C(=O)C(C)(C)C)[nH]c2=O)cc1O
InChIKey: QGGLCGBRBYFWPB-GBUMRVLUSA-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 333.41, ALogP 1.38, HBA 5, HBD 2, PSA 79.39, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C(\Sc2ccccc2)c2ccccc2)cc1
InChIKey: HSJMOYSGKJQCOK-MRCUWXFGSA-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 367.5, ALogP 4.92, HBA 3, HBD 0, PSA 46.5, QED 0.37
Compound (SMILES): Cc1ccccc1N/N=C/c1sc(=O)n(Cc2cccc(C(=O)O)c2)c1Cl
InChIKey: ACWIYMILUIVTKE-UFFVCSGVSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 401.88, ALogP 4.06, HBA 6, HBD 2, PSA 83.69, QED 0.48
Compound (SMILES): O=C(COc1ccccc1)NCC(=O)N/N=C/c1cccs1
InChIKey: OUFIWFMTINSGQF-RQZCQDPDSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 1.39, HBA 5, HBD 2, PSA 79.79, QED 0.6
Compound (SMILES): O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl
InChIKey: MQLUGEONUXSZBB-GIDUJCDVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 283.11, ALogP 3.35, HBA 3, HBD 1, PSA 54.6, QED 0.69
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: MUHDGRAISUTDPG-WYMPLXKRSA-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 393.37, ALogP 3.85, HBA 4, HBD 2, PSA 79.79, QED 0.58
Compound (SMILES): CC1(C)CC(=O)C(/C=N/c2ccccc2)=C(O)C1
InChIKey: WUDXQKBKKYVSNS-MHWRWJLKSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 243.31, ALogP 3.59, HBA 3, HBD 1, PSA 49.66, QED 0.81
Compound (SMILES): C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1CN(C)c1ccccc1)c1ccccc1O
InChIKey: QPDAZSCVOUSMJN-YDZHTSKRSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2752 nM (pChEMBL 5.559999942779541)
Descriptors: MW 447.46, ALogP 1.73, HBA 11, HBD 3, PSA 160.58, QED 0.28
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: YTMLAHVESOYMAZ-WOJGMQOQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 324.41, ALogP 3.34, HBA 6, HBD 1, PSA 52.3, QED 0.58
Compound (SMILES): Cl.Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1
InChIKey: YAGPIZQYDVZNIF-PGCULMPHSA-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 381.42, ALogP 3.78, HBA 8, HBD 2, PSA 91.47, QED 0.5
Compound (SMILES): O/N=C1/CCCSc2ccccc21
InChIKey: VFJJDUKSHZJVKP-LUAWRHEFSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 193.27, ALogP 2.75, HBA 3, HBD 1, PSA 32.59, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: SKSCSNDPYURYTK-AFUMVMLFSA-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 430.85, ALogP 5.23, HBA 5, HBD 1, PSA 97.49, QED 0.27
Compound (SMILES): CCSc1ncc(/C=N/Nc2ccccc2)n1C
InChIKey: KDANUBQYZCPYAK-XNTDXEJSSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.37, ALogP 2.98, HBA 5, HBD 1, PSA 42.21, QED 0.51