lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N2CCOCC2)c(/C=N/OC(=O)c2ccc(F)cc2)c2ccccc21
InChIKey: WDPAIMDQTHEXQA-OEAKJJBVSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  15916.2 nM (pChEMBL 4.797999858856201)
Descriptors: MW 381.41, ALogP 3.34, HBA 6, HBD 0, PSA 56.06, QED 0.4
Compound (SMILES): O=C(N/N=C1\CCCc2ccccc21)c1cccc([N+](=O)[O-])c1
InChIKey: MLEGORDDOBPMNL-FBMGVBCBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 309.33, ALogP 3.07, HBA 4, HBD 1, PSA 84.6, QED 0.7
Compound (SMILES): CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: MPJRSUYLJWQZAW-HKOYGPOVSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 445.93, ALogP 4.22, HBA 9, HBD 1, PSA 90.63, QED 0.2
Compound (SMILES): Cc1nn(-c2ccc(Br)cc2)c(O)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: ZTGNFYVLOOTPJA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 518.42, ALogP 4.66, HBA 8, HBD 2, PSA 109.47, QED 0.36
Compound (SMILES): COc1ccc(/C(C)=N/OCC(=O)Nc2nc3ccccc3s2)cc1OC
InChIKey: TVXOACPEUGGILI-WSDLNYQXSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 385.45, ALogP 3.69, HBA 7, HBD 1, PSA 82.04, QED 0.5
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(N)=S
InChIKey: DRJBDRCQFSHYKM-QGOAFFKASA-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 351.46, ALogP 1.44, HBA 6, HBD 2, PSA 111.58, QED 0.47
Compound (SMILES): CCOC(=O)c1csc(N/N=C2\CCCc3ccccc32)n1
InChIKey: RRFSWCVRYKTYKK-QGOAFFKASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.4, ALogP 3.47, HBA 6, HBD 1, PSA 63.58, QED 0.69
Compound (SMILES): CC(=O)/C=C1\Nc2ccccc2OC1=O
InChIKey: WEAVOYWFPUXBBO-TWGQIWQCSA-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 203.2, ALogP 1.49, HBA 4, HBD 1, PSA 55.4, QED 0.43
Compound (SMILES): COc1cc(/C=N/NC(=O)CC23CC4CC(CC(C4)C2)C3)cc(Br)c1OCC(=O)N(C)C
InChIKey: FFMLUEJVMJRPCG-LGJNPRDNSA-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 506.44, ALogP 3.98, HBA 5, HBD 1, PSA 80.23, QED 0.43
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1
InChIKey: ZFHNLUYENHZKDV-AORWUECESA-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 460.56, ALogP 5.21, HBA 6, HBD 0, PSA 58.89, QED 0.47
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(O)(c1ccccc1)c1ccccc1
InChIKey: IOHFIRRZCKLFOM-HYARGMPZSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 391.38, ALogP 2.69, HBA 6, HBD 3, PSA 125.06, QED 0.34
Compound (SMILES): C/C(=N\NC(=O)c1ccc2c(c1)OCO2)c1ccc(O)cc1
InChIKey: UQXBBUGVXOBMPE-LICLKQGHSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 298.3, ALogP 2.27, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(Br)cc1
InChIKey: AXKLWJOPUQVVIY-OVCLIPMQSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 367.16, ALogP 1.75, HBA 7, HBD 1, PSA 115.31, QED 0.49
Compound (SMILES): CCOC(=O)NC(=O)/C(C#N)=N/Nc1ccc(F)cc1
InChIKey: JIIDPSPQDAXAGC-LICLKQGHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 278.24, ALogP 1.39, HBA 6, HBD 2, PSA 103.58, QED 0.64
Compound (SMILES): CN(C)/C=N/c1cnc(C(=O)c2ccc(Cl)cc2)n1C
InChIKey: ZVWPLEKSOVGPEQ-RQZCQDPDSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 290.75, ALogP 2.53, HBA 4, HBD 0, PSA 50.49, QED 0.49
Compound (SMILES): CC1(C)SC(=S)N(/N=C/c2ccccc2)C1N(O)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: SGDBRDHHOBNKQF-UDWIEESQSA-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 445.53, ALogP 4.29, HBA 7, HBD 2, PSA 111.31, QED 0.23
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1ccccc1F
InChIKey: QVEYSWPEIDVNNI-ODCIPOBUSA-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 369.36, ALogP 2.96, HBA 8, HBD 2, PSA 124.26, QED 0.4
Compound (SMILES): Cc1nn(Cc2ccccc2)c(C)c1/C=N/NC(=O)CNc1cccc(C(F)(F)F)c1
InChIKey: IZJQBJTYQNGIIN-KKMKTNMSSA-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 429.45, ALogP 4.13, HBA 5, HBD 2, PSA 71.31, QED 0.44
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1ccc(N3CCCCC3)o1)C1C=CC2C12CC2
InChIKey: WIMVPYBEPMZMEC-WSDLNYQXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 365.43, ALogP 2.8, HBA 5, HBD 0, PSA 66.12, QED 0.47
Compound (SMILES): COc1ccc(/N=c2\cc(-c3ccc(O)cc3)oc3ccccc23)cc1.Cl
InChIKey: YZQNGERGMLEABN-NMSJBYGBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 343.38, ALogP 5.05, HBA 4, HBD 1, PSA 54.96, QED 0.57
Compound (SMILES): C/C(=N\c1ccc(O)cc1)c1sc2ccccc2c1O
InChIKey: YQOVLZRFLVGMEZ-LICLKQGHSA-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 283.35, ALogP 4.45, HBA 4, HBD 2, PSA 52.82, QED 0.68
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]
InChIKey: VRAYFUBETQWEMJ-SPJXWURQSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 381.42, ALogP 3.38, HBA 6, HBD 2, PSA 113.28, QED 0.28
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(C#N)cc1
InChIKey: PAMHYPGSRUZDHY-XDHOZWIPSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.43, ALogP 3.08, HBA 3, HBD 2, PSA 60.21, QED 0.51
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Cc1cn2ccsc2n1
InChIKey: MTBGZKVOFYWVRS-VCHYOVAHSA-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 307.38, ALogP 3.87, HBA 5, HBD 1, PSA 49.89, QED 0.58
Compound (SMILES): Cc1ccccc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: UYSWFMBILFYPLU-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 360.45, ALogP 3.81, HBA 6, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(N/N=C/c2cccnc2)nc1
InChIKey: HAVWRJODFKXHEU-CNHKJKLMSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 266.23, ALogP 2.94, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): N/N=C(/Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1
InChIKey: AMVMHMQCRKGFDC-RGEXLXHISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 295.3, ALogP 2.38, HBA 5, HBD 2, PSA 110.2, QED 0.33
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=O)c1ccccc1NS(=O)(=O)c1cccs1
InChIKey: QTHRGBBTGNWMTN-ZVHZXABRSA-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 500.01, ALogP 4.46, HBA 7, HBD 2, PSA 105.45, QED 0.29
Compound (SMILES): O=C(CCc1ccccc1)N/N=C/c1cc(Br)ccc1O
InChIKey: FJXZOKDMWBWBQU-WOJGMQOQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.21, ALogP 3.24, HBA 3, HBD 2, PSA 61.69, QED 0.64
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1ccc(O)cc1O
InChIKey: STXWTIMHPXCLLH-FYJGNVAPSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 348.36, ALogP 3.65, HBA 5, HBD 3, PSA 91.15, QED 0.48
Compound (SMILES): CO/C(O)=C1\C(C)=NC=C([N+](=O)[O-])C1c1ccc(OC)cc1
InChIKey: RDFNJEXJLPGJKS-FYWRMAATSA-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 304.3, ALogP 2.79, HBA 6, HBD 1, PSA 94.19, QED 0.52
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cccc(Cl)c2C)o1
InChIKey: OPBIMLKPPZEZLP-FBMGVBCBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 390.89, ALogP 5.1, HBA 4, HBD 2, PSA 66.99, QED 0.56
Compound (SMILES): COc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OCC#N
InChIKey: SUUOLUJIIWXWFO-FYJGNVAPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 354.44, ALogP 2.6, HBA 5, HBD 2, PSA 78.67, QED 0.45
Compound (SMILES): CC/C(Cc1ccccc1)=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIKey: HUWTWECFQWYGBZ-NBVRZTHBSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 356.34, ALogP 3.24, HBA 6, HBD 1, PSA 127.74, QED 0.46
Compound (SMILES): O=C(O)CC/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChIKey: IMDKLYJCEIONCX-OBGWFSINSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 313.31, ALogP 3.28, HBA 5, HBD 2, PSA 104.83, QED 0.46
Compound (SMILES): Cc1ccc(/C=N\NC(=O)c2csnn2)cc1
InChIKey: XMHHSQNYJUQVNF-SDQBBNPISA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(C)Nc2cccc(C)c2)c1O
InChIKey: KXLJKBITUDJTMG-VXLYETTFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.38, ALogP 2.57, HBA 7, HBD 3, PSA 126.09, QED 0.39
Compound (SMILES): CC/C(=N/Nc1ccccc1)c1cnnc(SC)n1
InChIKey: RAHANAMVJZKKSK-BOPFTXTBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 273.37, ALogP 2.82, HBA 6, HBD 1, PSA 63.06, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cccc(OC(=O)c2ccco2)c1)c1ccc(F)cc1
InChIKey: LCCZBUPTAWMEEA-CIAFOILYSA-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 352.32, ALogP 3.4, HBA 5, HBD 1, PSA 80.9, QED 0.33
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N\NC(=O)Cn1nnc(-c2ccccc2)n1
InChIKey: JUBPMWRYJPVPBN-JAIQZWGSSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 359.39, ALogP 2.28, HBA 6, HBD 2, PSA 100.85, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCCCC1
InChIKey: TXMJZKWDRVHXHI-ZTKZIYFRSA-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 526.11, ALogP 5.75, HBA 6, HBD 0, PSA 70.8, QED 0.38
Compound (SMILES): S=C(N/N=C/c1cccc2ccccc12)Nc1cccc(Cl)c1
InChIKey: MNXLAXFHOLZSDT-UDWIEESQSA-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 339.85, ALogP 4.81, HBA 2, HBD 2, PSA 36.42, QED 0.41
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CSc2ccccn2)c1O
InChIKey: ACJWIASIYBEPTR-CAOOACKPSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 362.37, ALogP 1.95, HBA 8, HBD 2, PSA 126.95, QED 0.33
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Br)cc1
InChIKey: SCFYGKJRFQUEST-REZTVBANSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 345.02, ALogP 5.21, HBA 2, HBD 1, PSA 32.59, QED 0.74
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2\CC3CC=CC23)c(C)c1
InChIKey: AVLRAPXDMAWMOO-OBGWFSINSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 285.42, ALogP 3.54, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): Cc1ccc(C)c(-n2c(-c3ccc(Br)cc3)cs/c2=N\C(=O)c2ccccc2F)c1
InChIKey: GVWMBCLHJIYYIV-PNHLSOANSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 481.39, ALogP 6.47, HBA 3, HBD 0, PSA 34.36, QED 0.33
Compound (SMILES): COc1ccc(/C(C)=N/Nc2cccc(C(=O)O)c2)cc1OC
InChIKey: WZQDNFBUWQZOFB-WOJGMQOQSA-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 314.34, ALogP 3.24, HBA 5, HBD 2, PSA 80.15, QED 0.63
Compound (SMILES): FC(F)(F)c1cccc(/C=N/NC(=S)NC2CCCCC2)c1
InChIKey: RHLOQESKFBCAFB-VXLYETTFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 329.39, ALogP 3.84, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)ccc1O
InChIKey: AHFXHGCNLMFGPU-UDWIEESQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.38, ALogP 2.29, HBA 5, HBD 2, PSA 91.23, QED 0.64
Compound (SMILES): O=C1CCC/C(=N/Nc2ccc(Cl)cc2)C1
InChIKey: JXNOLRGMLTVKMK-PTNGSMBKSA-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 236.7, ALogP 3.25, HBA 3, HBD 1, PSA 41.46, QED 0.8
Compound (SMILES): Oc1cnnc(N/N=C/c2c[nH]c3ccccc23)n1
InChIKey: LULXBGHNTHTVLP-MKMNVTDBSA-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 254.25, ALogP 1.5, HBA 6, HBD 3, PSA 99.08, QED 0.49
Compound (SMILES): C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1
InChIKey: GSRBRNVBHRBNOC-MOSHPQCFSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  6967 nM (pChEMBL 5.1570000648498535)
Descriptors: MW 295.39, ALogP 3.53, HBA 3, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): CCOc1ccc(C(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: AYZSUTXQDSXZBC-FYJGNVAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 319.36, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): O/N=C(/c1ccccc1)c1noc(O)n1
InChIKey: LRQOVIQEWUSODA-XFFZJAGNSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 205.17, ALogP 1, HBA 6, HBD 2, PSA 91.74, QED 0.43
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/Nc1cccc(C(=O)O)c1
InChIKey: RXBGKSWOEJIJHG-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 293.33, ALogP 3.62, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CCOC(=O)c1c(NC=C2C(=O)CCCC2=O)sc2c1CCCC2
InChIKey: XMVOYKOXAMVGDR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 347.44, ALogP 3.42, HBA 6, HBD 1, PSA 72.47, QED 0.51
Compound (SMILES): Cc1cccc(N2CCC(/N=C/N(C)C)=N2)c1
InChIKey: WNLWQXPSPUDQGA-GXDHUFHOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 230.31, ALogP 2.11, HBA 3, HBD 0, PSA 31.2, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: XPROMGDXJNSRLM-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 315.35, ALogP 1.77, HBA 5, HBD 1, PSA 80.12, QED 0.69
Compound (SMILES): COc1cc(/C=N\NC(=O)C(C)(C)O)ccc1OC/C=C/c1ccccc1
InChIKey: JTFVNFPXFCXMPB-DOVHKXGHSA-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 368.43, ALogP 3.01, HBA 5, HBD 2, PSA 80.15, QED 0.55
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ncc(Cl)cc2Cl)c(O)c1
InChIKey: JFRITTGVEMYYGO-QGMBQPNBSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.18, ALogP 3.94, HBA 5, HBD 2, PSA 66.74, QED 0.66
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccs1
InChIKey: OWKAHRHEDRVZBK-MDWZMJQESA-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 242.31, ALogP 3.07, HBA 4, HBD 2, PSA 53.07, QED 0.55
Compound (SMILES): C/C(=N\NC(=O)CC#N)c1cc2ccc(O)cc2oc1=O
InChIKey: HNDALWSMSPYTAU-LZYBPNLTSA-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 285.26, ALogP 1.25, HBA 6, HBD 2, PSA 115.69, QED 0.5
Compound (SMILES): Cc1ccc(NCC(=O)N/N=C\C(Br)=C\c2ccccc2)cc1
InChIKey: DWCOIGMVUKIFQY-UZNBDGRHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.27, ALogP 3.94, HBA 3, HBD 2, PSA 53.49, QED 0.6
Compound (SMILES): O=C1C(/C=N/Cc2ccccn2)=C(O)c2ccccc21
InChIKey: WZDNFWUKIVZYKH-LICLKQGHSA-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 264.28, ALogP 2.82, HBA 4, HBD 1, PSA 62.55, QED 0.87
Compound (SMILES): Cc1ccc(-n2nc(C)c(/C=N/n3c(C)nnc3S)c2Cl)cc1
InChIKey: JEOLTHPUTVBPRV-CAOOACKPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 346.85, ALogP 3.21, HBA 7, HBD 1, PSA 60.89, QED 0.58
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccccc1[N+](=O)[O-])c1csc(Nc2ccccc2)n1
InChIKey: UXFFJBKIDMSYSC-QJOMJCCJSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.44, ALogP 4.17, HBA 9, HBD 2, PSA 118.75, QED 0.25
Compound (SMILES): COc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2cccc([N+](=O)[O-])c2)cc1
InChIKey: PNNWIGBZTXOBMC-FYJGNVAPSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 400.39, ALogP 2.5, HBA 7, HBD 2, PSA 132.16, QED 0.38
Compound (SMILES): CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1
InChIKey: KYSFXQOZNRWVLN-MSUUIHNZSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 296.35, ALogP 3.34, HBA 4, HBD 0, PSA 49.74, QED 0.8
Compound (SMILES): CCOc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)cc1
InChIKey: YHYDTWDUSXRFQC-LDADJPATSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.46, ALogP 3.9, HBA 6, HBD 1, PSA 52.3, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccccc2)[nH]n1
InChIKey: NLHDKZVAHFTNKC-CIAFOILYSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 329.36, ALogP 3.32, HBA 3, HBD 3, PSA 85.93, QED 0.4
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: KDRGIKMPAHJJKV-XDJHFCHBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1ccc(Br)o1
InChIKey: PEYBDTARUCNLSQ-VGOFMYFVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 294.11, ALogP 2.2, HBA 4, HBD 1, PSA 67.49, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nn[nH]n2)cc1
InChIKey: UPIXXZNPLPKAND-UKTHLTGXSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 259.32, ALogP 1.49, HBA 6, HBD 2, PSA 82.09, QED 0.61
Compound (SMILES): NC(=O)c1ccccc1N/C=C/C(=O)c1ccc(Cl)cc1
InChIKey: WANZGLAKGVXPBT-MDZDMXLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 300.75, ALogP 3.25, HBA 3, HBD 2, PSA 72.19, QED 0.66
Compound (SMILES): Cc1cc(N/N=C/c2ccccc2Br)nc2ccccc12
InChIKey: IUCDOPHSJXCCHP-YBFXNURJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 340.22, ALogP 4.75, HBA 3, HBD 1, PSA 37.28, QED 0.55
Compound (SMILES): Oc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1O
InChIKey: GKLQFLINJRNJOX-PCLIKHOPSA-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 385.47, ALogP 3.82, HBA 5, HBD 2, PSA 59.3, QED 0.53
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccc(O)cc1O
InChIKey: CEZFJYJQIFRFBR-VULFUBBASA-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 398.42, ALogP 3.86, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)c1cc2ccccc2o1
InChIKey: GRIGWBIWQDASMQ-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 323.42, ALogP 4.45, HBA 3, HBD 2, PSA 49.56, QED 0.42
Compound (SMILES): CC(=O)/C(=N/Nc1ccc(Br)cc1)Sc1cccc2cccnc12
InChIKey: CEYLDTRPOARDMD-PYCFMQQDSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.3, ALogP 5.1, HBA 5, HBD 1, PSA 54.35, QED 0.29
Compound (SMILES): Cc1cc(/C=N/Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1
InChIKey: LJWUIXMRDMSGFT-KTZMUZOWSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 419.37, ALogP 3.84, HBA 8, HBD 2, PSA 124.26, QED 0.37
Compound (SMILES): CC(/C=N/NC(=O)c1ccncc1)=C\c1ccco1
InChIKey: AJOVEAPHFJYXPO-VZNDOJKJSA-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 = 6294.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 255.28, ALogP 2.49, HBA 4, HBD 1, PSA 67.49, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1
InChIKey: WCQWKYOHCHYXTQ-LICLKQGHSA-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 p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 82.17, QED 0.51
Compound (SMILES): C/C(=N\NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccco1
InChIKey: UXMPVTIAOZIAGQ-RIYZIHGNSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 318.25, ALogP 2.25, HBA 7, HBD 1, PSA 140.88, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C
InChIKey: IFSMERQLJTUMLB-HKOYGPOVSA-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 445.93, ALogP 4.22, HBA 9, HBD 1, PSA 90.63, QED 0.2
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(C)s1
InChIKey: SKSPBAZWFAGUKN-XSFVSMFZSA-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 342.46, ALogP 4.53, HBA 4, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Oc1ccccc1/C=N/c1c(-c2ccco2)nc2ccccn12
InChIKey: DBHUVHSADUHVTP-XDHOZWIPSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 303.32, ALogP 4.05, HBA 5, HBD 1, PSA 63.03, QED 0.58
Compound (SMILES): Cc1ccsc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIKey: LUBQPUOHTYPTKP-RIYZIHGNSA-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 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): COc1cccc(/N=C/C2=C(O)OC(C)(C)OC2=O)c1
InChIKey: HJHANUGWSSSVNC-OVCLIPMQSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.28, ALogP 2.48, HBA 6, HBD 1, PSA 77.35, QED 0.68
Compound (SMILES): CCc1nnc(N/N=C/c2ccccc2F)n1N.Cl
InChIKey: ZWPXNMRDLGPTCX-FJUODKGNSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 248.26, ALogP 1.14, HBA 6, HBD 2, PSA 81.12, QED 0.48
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CC1CCCO1)c(O)c1ccccc12
InChIKey: QLBYRCZIIIFQSB-FSJBWODESA-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 381.43, ALogP 4.37, HBA 6, HBD 1, PSA 81.26, QED 0.52
Compound (SMILES): O=C(O)c1cc(N/N=C/c2ccc3c(c2)OCO3)ccc1Cl
InChIKey: YASVCSIUJMAYMV-REZTVBANSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 318.72, ALogP 3.21, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1
InChIKey: VWIHTOXTIOGLND-NUGSKGIGSA-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 388.85, ALogP 5.38, HBA 5, HBD 0, PSA 51.55, QED 0.31
Compound (SMILES): CO/C(O)=C1\C(C)=Nc2nnnn2C1c1cccs1
InChIKey: FOQWBRHXYXISFR-CSKARUKUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 277.31, ALogP 1.85, HBA 8, HBD 1, PSA 85.42, QED 0.85
Compound (SMILES): CN(C)c1ccc(/C=N\NC(=S)SCN2C(=O)C3CCC(C)(C2=O)C3(C)C)cc1
InChIKey: CMIXUZVPVQMZSS-UUYOSTAYSA-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 432.62, ALogP 3.46, HBA 6, HBD 1, PSA 65.01, QED 0.33
Compound (SMILES): CC(O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: HVBWWUQWSQXHJO-ZVHZXABRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 483.49, ALogP 2.69, HBA 7, HBD 1, PSA 106.53, QED 0.43
Compound (SMILES): Fc1ccc(CO/N=C/C2=C(Cl)c3ccccc3CC2)cc1
InChIKey: FRQLUQOXNGOXFP-SRZZPIQSSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 315.78, ALogP 4.92, HBA 2, HBD 0, PSA 21.59, QED 0.58
Compound (SMILES): FC(F)(F)c1nc2ccccc2nc1N/N=C/c1ccc(Cl)cc1
InChIKey: LYBUTWOQULQQLO-ZVBGSRNCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 350.73, ALogP 4.75, HBA 4, HBD 1, PSA 50.17, QED 0.55