lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(-c2ccco2)[nH]n1
InChIKey: PCXZMSLUXJTINS-FKDPSPLQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 385.22, ALogP 3.82, HBA 4, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2sccc2C)cc1
InChIKey: MGXIWSRXKAFNPA-WRHQLWEMSA-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 419.51, ALogP 3.99, HBA 5, HBD 2, PSA 79.79, QED 0.35
Compound (SMILES): Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O
InChIKey: NHFDRBXTEDBWCZ-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=c1cc(CSc2ccccn2)nc2ccccn12
InChIKey: RBVUZPJJZDEZPE-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 67580 nM (pChEMBL 4.170000076293945)
Descriptors: MW 269.33, ALogP 2.38, HBA 5, HBD 0, PSA 47.26, QED 0.68
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCO)c2)n1
InChIKey: PCJHPHMTYUXSBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 485.59, ALogP 5.08, HBA 5, HBD 4, PSA 108.28, QED 0.27
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ncc(Br)cn2n1
InChIKey: LAMURUZNHUMPKL-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 331.17, ALogP 2.42, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: UMJYWCAHEYFAMO-UUILKARUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 315.76, ALogP 2.44, HBA 6, HBD 0, PSA 75.81, QED 0.37
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3[N+](=O)[O-])c2=O)cc1
InChIKey: HHYJMJKLYYJENU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  1410 nM (pChEMBL 5.85099983215332)
Descriptors: MW 387.78, ALogP 3.65, HBA 7, HBD 0, PSA 96.49, QED 0.47
Compound (SMILES): C#CCn1cc(/C=N/Nc2nc3ccccc3[nH]2)c2ccccc21
InChIKey: NPAVTJZLYJPBCP-UDWIEESQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.36, ALogP 3.6, HBA 4, HBD 2, PSA 58, QED 0.34
Compound (SMILES): CSCCC(NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccccc1
InChIKey: BZRLUNMUKBEJMD-PXLXIMEGSA-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 369.49, ALogP 3.08, HBA 4, HBD 2, PSA 70.56, QED 0.55
Compound (SMILES): Nc1nc(=O)[nH]c2sccc12
InChIKey: WWKWWGIKNDEUJE-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 167.19, ALogP 0.57, HBA 4, HBD 2, PSA 71.77, QED 0.6
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1/C=C/c1ccccc1
InChIKey: SKCGRONYIUHFHF-UKRGKPDNSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 327.38, ALogP 3.65, HBA 5, HBD 1, PSA 68.12, QED 0.68
Compound (SMILES): O=C(Nc1ccc(-c2ccc(=O)[nH]n2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: JISZKDFLHFISOW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 374.32, ALogP 4.1, HBA 3, HBD 3, PSA 86.88, QED 0.65
Compound (SMILES): O=C1NC(=O)C(Nc2ccccc2)=C1Cl
InChIKey: HHZQTBBGRKAUIJ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 222.63, ALogP 1.21, HBA 3, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CCC(N2CCCC2)CC1
InChIKey: DJOJKIGNNDWGRS-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.64, ALogP 6.15, HBA 6, HBD 1, PSA 69.2, QED 0.36
Compound (SMILES): C/C(=N\Nc1nc2ccccc2s1)c1ccc2c(c1)OCO2
InChIKey: ILTZFGLQVVJAHO-VCHYOVAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.37, ALogP 3.86, HBA 6, HBD 1, PSA 55.74, QED 0.59
Compound (SMILES): O=C(NC(Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc(Br)cc1)c1cccs1
InChIKey: OHFBWJDDFOHHKS-LGJNPRDNSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 495.4, ALogP 4.48, HBA 4, HBD 3, PSA 86.35, QED 0.26
Compound (SMILES): O=C(O)c1ccc(-n2cccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1
InChIKey: SIFPICQLVICEFD-FMCGGJTJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 452.26, ALogP 4.45, HBA 5, HBD 2, PSA 96.83, QED 0.35
Compound (SMILES): C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: DVLVRLUCOKAWQB-HPZLHHMCSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 25755 nM (pChEMBL 4.590000152587891)
Descriptors: MW 359.38, ALogP 2.89, HBA 7, HBD 3, PSA 90.34, QED 0.5
Compound (SMILES): Cc1ccccc1/C=N/c1ccccc1C(N)=O
InChIKey: LREKXPVIMOJRAM-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 238.29, ALogP 2.84, HBA 2, HBD 1, PSA 55.45, QED 0.82
Compound (SMILES): N/C(=N\N=C\c1cccc(O)c1)c1nonc1N
InChIKey: QCVAKZIXZJYURU-WLRTZDKTSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 246.23, ALogP 0.1, HBA 7, HBD 3, PSA 135.91, QED 0.4
Compound (SMILES): CC/C(=N\c1ccccc1OC)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: QRBCKJATBNSBEN-HAVVHWLPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 349.43, ALogP 5.14, HBA 4, HBD 1, PSA 58.89, QED 0.76
Compound (SMILES): COc1ccc(C(C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: HVMUYGQUZIFGKV-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  131 nM (pChEMBL 6.882999897003174)
Descriptors: MW 460.33, ALogP 4.87, HBA 5, HBD 0, PSA 67.91, QED 0.43
Compound (SMILES): Cc1ccccc1/C=N\NC(=O)c1csnn1
InChIKey: DCHJBOSLQRMIFB-SDQBBNPISA-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 246.29, ALogP 1.61, HBA 5, HBD 1, PSA 67.24, QED 0.66
Compound (SMILES): O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cc([N+](=O)[O-])ccc1O
InChIKey: ALXSTFKKYVMBAO-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 37650.5 nM (pChEMBL 4.420000076293945)
Descriptors: MW 367.33, ALogP 1.1, HBA 9, HBD 2, PSA 148.43, QED 0.38
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1cccnc1
InChIKey: JIMLXYXCMRNIKK-YBFXNURJSA-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 272.31, ALogP 3.25, HBA 4, HBD 1, PSA 49.64, QED 0.57
Compound (SMILES): CCNC(=O)Nc1ccccn1
InChIKey: IYRCTNBKKJBHRT-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of ATPase activity in Staphylococcus aureus GyrB tetramer in presence of Escherichia coli GyrA by ammonium molybdate/malachite green-based absorbance assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 165.2, ALogP 1.22, HBA 2, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cc1cc(O)nc(N/N=C/c2cccc(Br)c2)n1
InChIKey: MOCMQCINVUJEHG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 307.15, ALogP 2.7, HBA 5, HBD 2, PSA 70.4, QED 0.68
Compound (SMILES): Cc1ccn2c(Cc3ccccc3)c(-c3ccc(Br)cc3)nc2c1
InChIKey: MHNBPCQJUCCGIH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1): repression of SF-1 (NR5A1) activated StAR promoter by full-length DAX-1. (Class of assay: confirmatory) 
Measurement: IC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 377.29, ALogP 5.66, HBA 2, HBD 0, PSA 17.3, QED 0.45
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc(OCCCn4cccc4)c4[nH]nc(N)c34)cc2)c1
InChIKey: AYXVSCVVQIADBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 498.56, ALogP 6.17, HBA 5, HBD 4, PSA 109.99, QED 0.19
Compound (SMILES): Oc1ccc(/C=N/NC(=S)N/N=C/c2ccc(O)cc2)cc1
InChIKey: UHYBPVHQQAQPBP-CZCYGEDCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.37, ALogP 1.93, HBA 5, HBD 4, PSA 89.24, QED 0.39
Compound (SMILES): COc1ccc(OC)c(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1
InChIKey: LNNTYPLBGWNTSG-ZROIWOOFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 2.44, HBA 8, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): Cc1ccc(N/C=C/C(=O)c2ccco2)c(O)c1
InChIKey: HVQOEVKOACZOJQ-VOTSOKGWSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 243.26, ALogP 3.1, HBA 4, HBD 2, PSA 62.47, QED 0.49
Compound (SMILES): CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VAMDLIMJLAPZGX-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 360.46, ALogP 5.03, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1
InChIKey: OQNMVFPLSUVOOM-OVCLIPMQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 259.33, ALogP 2.42, HBA 3, HBD 2, PSA 63.55, QED 0.5
Compound (SMILES): CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1cc(O)cc(O)c1
InChIKey: ZUKFYYGDSLMVIU-ZVHZXABRSA-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  20186 nM (pChEMBL 4.695000171661377)
Descriptors: MW 521.62, ALogP 2.79, HBA 9, HBD 3, PSA 154.61, QED 0.29
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(O)c3)n2)cc1
InChIKey: RITMRJDYCKPQEK-GIJQJNRQSA-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 337.34, ALogP 2.4, HBA 8, HBD 3, PSA 112.75, QED 0.37
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)O)c2=O)cc1
InChIKey: MUKHQLMXRYBHJI-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.69, ALogP 1.78, HBA 6, HBD 1, PSA 90.65, QED 0.9
Compound (SMILES): CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)C1c1coc2ccccc2c1=O
InChIKey: AAUGCZOLWOMGOC-HIXSDJFHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 439.53, ALogP 4.9, HBA 7, HBD 1, PSA 89.1, QED 0.51
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccccc3c2)c1
InChIKey: YZWREPOHKIXFCY-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 247.3, ALogP 4.1, HBA 2, HBD 0, PSA 29.96, QED 0.64
Compound (SMILES): CC(C)(C)NC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIKey: AQFNICVBXIOIHZ-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.25, ALogP 3.59, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): N#C/C(=C(/O)COC(=O)c1ccc2c(c1)OCCO2)c1nc2ccccc2[nH]1
InChIKey: VSDWMKLTYYHUMZ-SSZFMOIBSA-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 377.36, ALogP 2.98, HBA 7, HBD 2, PSA 117.46, QED 0.41
Compound (SMILES): Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O
InChIKey: XDFUBIPWNGJDHS-CXUHLZMHSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 301.37, ALogP 2.73, HBA 4, HBD 4, PSA 76.88, QED 0.4
Compound (SMILES): CNc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: YNJWXJNPKHJFBE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.48, ALogP 3.46, HBA 8, HBD 3, PSA 100.26, QED 0.42
Compound (SMILES): CC#Cc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: JOZIXEURKWTTSA-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 370.33, ALogP 4.66, HBA 3, HBD 2, PSA 66.91, QED 0.64
Compound (SMILES): Cc1c(Cc2ccccc2)sc(/N=C/c2ccc3ccccc3c2)c1C(N)=O
InChIKey: GEAGDHRIXNWKKF-CVKSISIWSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 384.5, ALogP 5.65, HBA 3, HBD 1, PSA 55.45, QED 0.44
Compound (SMILES): Oc1ccc(/C=N/Nc2ncnc3c2ncn3Cc2ccccc2)cc1O
InChIKey: FCDDGJOIBPAXKD-NUGSKGIGSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 360.38, ALogP 2.73, HBA 8, HBD 3, PSA 108.45, QED 0.29
Compound (SMILES): CCOC(=O)c1c(C)n[nH]c1N/N=C/c1cccnc1
InChIKey: VDWGVUCUZZNYKV-OVCLIPMQSA-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 273.3, ALogP 1.74, HBA 6, HBD 2, PSA 92.26, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1cc2ccccc2o1
InChIKey: WUUOLLZBVMMRJL-RGVLZGJSSA-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 290.33, ALogP 4.15, HBA 4, HBD 2, PSA 66.21, QED 0.44
Compound (SMILES): CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1cccc([N+](=O)[O-])c1
InChIKey: DXUCADGRSCDIFY-ZZEZOPTASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 369.45, ALogP 4.12, HBA 5, HBD 0, PSA 75.81, QED 0.6
Compound (SMILES): C/C(CC(c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: IALFUBDCXMVSMN-CVKSISIWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 488.46, ALogP 5.33, HBA 9, HBD 2, PSA 161.11, QED 0.19
Compound (SMILES): CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)n[nH]1
InChIKey: LBVKEEFIPBQIMD-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 391.84, ALogP 4.09, HBA 7, HBD 3, PSA 100.64, QED 0.56
Compound (SMILES): Cc1nnsc1C(=O)N/N=C/c1ccc2ccccc2c1O
InChIKey: WPHMUUAOLOLBMV-LZYBPNLTSA-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 Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 312.35, ALogP 2.47, HBA 6, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): CCOc1cc(/C=N/N=C(/N)c2nonc2N)cc(Br)c1OCc1ccc(Cl)cc1
InChIKey: HAULVVWXOGVAOG-PGGKNCGUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 493.75, ALogP 3.78, HBA 8, HBD 2, PSA 134.14, QED 0.28
Compound (SMILES): Cn1cccc1/C=N/N1CCN(Cc2ccccc2Cl)CC1
InChIKey: WAPTVQITJCEQMB-CPNJWEJPSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.84, ALogP 2.83, HBA 4, HBD 0, PSA 23.77, QED 0.81
Compound (SMILES): N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccccc1
InChIKey: OACSOFKENCAAQU-XMHGGMMESA-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 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): CC(=N\NC(=O)c1ccccc1)/C(=N/O)C(=O)Nc1ccccc1
InChIKey: FPMHXDGNWBRUIK-XUUFOINRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 324.34, ALogP 2.26, HBA 5, HBD 3, PSA 103.15, QED 0.45
Compound (SMILES): CCCCNc1nc(N)c(C(=O)c2ccccc2)s1
InChIKey: JGBCLJZMLUMHOO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 275.38, ALogP 3.17, HBA 5, HBD 2, PSA 68.01, QED 0.63
Compound (SMILES): COc1ccc(-c2nnc(SCC(=O)c3cccc(Br)c3)[nH]2)cc1
InChIKey: VNGXHPKWCDARCH-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 404.29, ALogP 4.22, HBA 5, HBD 1, PSA 67.87, QED 0.49
Compound (SMILES): CC(=O)O.N=C(N)N/N=C/c1ccccc1OC(F)F
InChIKey: SJULAEZFENGSPF-OCSIRBNJSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 228.2, ALogP 1.1, HBA 3, HBD 3, PSA 83.49, QED 0.41
Compound (SMILES): C=C(C)CNC(=S)N/N=C(\C)c1cccc(NC(C)=O)c1
InChIKey: JZDMLTIYYYGIQQ-WOJGMQOQSA-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 304.42, ALogP 2.41, HBA 3, HBD 3, PSA 65.52, QED 0.34
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1cccs1
InChIKey: DCJHNCHHNUNCPX-XNTDXEJSSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.45, ALogP 3.27, HBA 3, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1n[nH]c(=S)n(/N=C/c2cccs2)c1=O
InChIKey: AEIJIVSLBHKEDO-BJMVGYQFSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 252.32, ALogP 1.55, HBA 6, HBD 1, PSA 63.04, QED 0.65
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3sccc3n2)cc1
InChIKey: FTKWFHKMPQIDLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 409.44, ALogP 4.55, HBA 6, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: URNZTLZSAVLTIZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 245.67, ALogP 2.26, HBA 4, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): O=c1[nH]c2sc3c(c2c2nc(-c4ccccc4)nn12)CCCC3
InChIKey: ZVGVJHARPQUYQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 3.18, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1
InChIKey: PBVQJXWLMSSUSI-BRJLIKDPSA-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 448.47, ALogP 5, HBA 6, HBD 2, PSA 75.61, QED 0.38
Compound (SMILES): O/N=C/c1ccc2cccc(O)c2n1
InChIKey: QTVCYMRHAGWXMB-IZZDOVSWSA-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 188.19, ALogP 1.75, HBA 4, HBD 2, PSA 65.71, QED 0.41
Compound (SMILES): Cc1cc(-c2ccccc2)n(-c2cc(N/N=C/c3ccccc3O)ncn2)n1
InChIKey: PEPONRUNOJOGCB-ZMOGYAJESA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 370.42, ALogP 3.79, HBA 7, HBD 2, PSA 88.22, QED 0.41
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(F)cc12
InChIKey: AMVPASHAQNNOFN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.28, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Fc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIKey: FNCJFPLQBSHHID-QGMBQPNBSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 309.32, ALogP 3.42, HBA 2, HBD 2, PSA 36.42, QED 0.52
Compound (SMILES): CN(C)c1n/c(=N/Cc2cccs2)ss1
InChIKey: VNHQMMKCMKFVIK-NTMALXAHSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of N-terminal His-tagged human recombinant VISTA (1 to 161 residues) transfected in human Expi293 cells incubated for 60 mins by ELISA analysis
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 257.41, ALogP 2.43, HBA 6, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2
InChIKey: UKCBMHDZLYYTMI-WDEREUQCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 284.79, ALogP 4.47, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CP(=O)(O)O)cc2CP(=O)(O)O)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(CP(=O)(O)O)cc4CP(=O)(O)O)ccc3C)c2)c1
InChIKey: GLXWGWWJSZLHRS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of FXIa (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 1092.82
Compound (SMILES): Cc1cc(NCCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1
InChIKey: HGSBWBMDTHBWMP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 456.64, ALogP 6.43, HBA 6, HBD 4, PSA 101.88, QED 0.15
Compound (SMILES): CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)c(Cl)c3)[C@H]1C2
InChIKey: SSPWSCFMVXPMNL-QFUIWUJGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to sigma receptor of guinea pig brain
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 402.32, ALogP 5.09, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Oc1c(CN2CCOCC2)ccc2cccnc12
InChIKey: MNLWSYVFKKLRKO-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 244.29, ALogP 1.77, HBA 4, HBD 1, PSA 45.59, QED 0.87
Compound (SMILES): c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12
InChIKey: YVTIEXKHDRKBSM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14867
Assay: Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 258.28, ALogP 3.75, HBA 2, HBD 2, PSA 57.36, QED 0.44
Compound (SMILES): CC1(C)CC(=O)C/C(=N/NC(=O)c2ccc(-c3ccccc3)cc2)C1
InChIKey: BKHPNBVBEOHKGR-PYCFMQQDSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 334.42, ALogP 4.22, HBA 3, HBD 1, PSA 58.53, QED 0.85
Compound (SMILES): COc1cccc(-c2c(C(=O)N/N=C/c3sccc3C)nnn2-c2nonc2N)c1
InChIKey: DMRNXAQDSFKBTJ-AWQFTUOYSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 424.45, ALogP 2.04, HBA 11, HBD 2, PSA 146.34, QED 0.35
Compound (SMILES): Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1
InChIKey: HCZJUQSIPQYTBZ-RCCKNPSSSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16). (Class of assay: confirmatory) 
Measurement: IC50  5911 nM (pChEMBL 5.228000164031982)
Descriptors: MW 382.47, ALogP 1.9, HBA 8, HBD 1, PSA 75.11, QED 0.63
Compound (SMILES): CN(C)S(=O)(=O)c1ccccc1-c1ccc2c(c1)Nc1ccccc1NC2=O
InChIKey: IUKCXNRQUQFXJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.47, ALogP 3.91, HBA 4, HBD 2, PSA 78.51, QED 0.71
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)c(O)c1
InChIKey: CKIOJDUWQFQBBL-XQNSMLJCSA-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 425.54, ALogP 3.49, HBA 9, HBD 3, PSA 110, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cn2ccc3ccccc3c2n1
InChIKey: YGERYYKGJZEUGN-GIJQJNRQSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 349.31, ALogP 2.75, HBA 7, HBD 1, PSA 115.04, QED 0.35
Compound (SMILES): COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC
InChIKey: YKDNXGXKUQJLBT-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 318.37, ALogP 2.78, HBA 5, HBD 1, PSA 69.15, QED 0.5
Compound (SMILES): CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
InChIKey: PIMQWRZWLQKKBJ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 396.5, ALogP 2.28, HBA 7, HBD 2, PSA 92.63, QED 0.47
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1
InChIKey: ITGQRXDFZKKNJK-KOEQRZSOSA-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 476.54, ALogP 4.47, HBA 10, HBD 1, PSA 125.82, QED 0.3
Compound (SMILES): Cn1ccc2ccc(Oc3c(Cl)cnn(Cc4cccc5ccccc45)c3=O)cc21
InChIKey: XOZAPQKMPBXEMJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  3190 nM (pChEMBL 5.495999813079834)
Descriptors: MW 415.88, ALogP 5.38, HBA 5, HBD 0, PSA 49.05, QED 0.4
Compound (SMILES): N#CC(c1cccc(Cl)c1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: ZAGKNPYDHGJGOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 420.3, ALogP 5.41, HBA 4, HBD 0, PSA 58.68, QED 0.44
Compound (SMILES): N/C(=N\OC(=O)c1ccc2ncsc2c1)c1ccc(Cl)cc1Cl
InChIKey: WOLCAJVNDVWFDZ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 50670 nM (pChEMBL 4.289999961853027)
Descriptors: MW 366.23, ALogP 4.08, HBA 5, HBD 1, PSA 77.57, QED 0.33
Compound (SMILES): O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1)c1c(F)cccc1F
InChIKey: SRUYMJRFVGLQDV-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 607.65, ALogP 6.92, HBA 8, HBD 2, PSA 104.52, QED 0.2
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c1O
InChIKey: KAJLYXCAZZNDCI-OEAKJJBVSA-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 421.41, ALogP 2.7, HBA 7, HBD 3, PSA 134.29, QED 0.31
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccncc2)C(C)(C)c2ccccc21
InChIKey: XRJPFVMZCZCLPP-ZOCHUNCGSA-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 320.4, ALogP 3.11, HBA 4, HBD 1, PSA 57.59, QED 0.7
Compound (SMILES): O=c1[nH]cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(=O)[nH]1
InChIKey: HMBQGXAQNZFODB-LZWSPWQCSA-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 300.1, ALogP 1.83, HBA 4, HBD 3, PSA 98.31, QED 0.74
Compound (SMILES): Fc1ccccc1/C=N/Nc1ncnc2ccccc12
InChIKey: SGOWWQCVOISXNM-DJKKODMXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 266.28, ALogP 3.21, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): COc1ccc(Cc2c(C(C)(C)C)nc3c(C)cc(Br)cn23)c(C)c1
InChIKey: POEUTIQNUQHJNT-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 52680 nM (pChEMBL 4.28000020980835)
Descriptors: MW 401.35, ALogP 5.61, HBA 3, HBD 0, PSA 26.53, QED 0.57
Compound (SMILES): C/C(=N\NC(=O)c1cccc(Cl)c1)C1C(=O)c2ccccc2C1=O
InChIKey: DRCBFIKLMBTUCD-KEBDBYFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 340.77, ALogP 3.14, HBA 4, HBD 1, PSA 75.6, QED 0.53
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)cc1
InChIKey: UJBJWYNPUOLFIZ-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 392.39, ALogP 3.82, HBA 5, HBD 4, PSA 94.73, QED 0.49
Compound (SMILES): COc1ccccc1NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: PEGDUPMZZIMNQZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61