lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Oc2c(CCl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: NGFDVEWTLVRXFK-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  2870 nM (pChEMBL 5.541999816894531)
Descriptors: MW 406.87, ALogP 4.98, HBA 5, HBD 0, PSA 53.35, QED 0.42
Compound (SMILES): CN(C)CC(C)(C)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: ZJAHDRFLBKWZPM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 419.51, ALogP 3.99, HBA 7, HBD 1, PSA 71.24, QED 0.49
Compound (SMILES): COc1ccc2c(C)cc(SCc3cc(=O)n4cc(C)ccc4n3)nc2c1
InChIKey: KYJWXSJNWXPDIN-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 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 66520 nM (pChEMBL 4.179999828338623)
Descriptors: MW 377.47, ALogP 4.16, HBA 6, HBD 0, PSA 56.49, QED 0.5
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1O
InChIKey: FIXNYJYEPZQCCQ-RGVLZGJSSA-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 351.36, ALogP 3.13, HBA 6, HBD 2, PSA 96.95, QED 0.54
Compound (SMILES): COc1cc(/C=N/NC(=O)CSc2ccccn2)ccc1OC(C)C
InChIKey: ZRBVRNAACVXKKM-RGVLZGJSSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.45, ALogP 3.12, HBA 6, HBD 1, PSA 72.81, QED 0.45
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccc(Br)cc2)cs1
InChIKey: VKHFATHQACURET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 399.27, ALogP 4.34, HBA 5, HBD 2, PSA 66.38, QED 0.64
Compound (SMILES): c1cc2cc(-c3ccc4cn[nH]c4c3)cnc2[nH]1
InChIKey: ZLVOTRRGLSDLPF-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 234.26, ALogP 3.11, HBA 2, HBD 2, PSA 57.36, QED 0.53
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1cccc(Br)c1c2=O
InChIKey: CSQQBGXAZRAXLV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.13, ALogP 2.6, HBA 6, HBD 0, PSA 95.1, QED 0.38
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3cccs3)sc2n1
InChIKey: XVVUWKWSRDRMEN-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 330.44, ALogP 3.32, HBA 6, HBD 2, PSA 80.37, QED 0.57
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1
InChIKey: GKQJYCBMMCLAOZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 405.24, ALogP 4.97, HBA 3, HBD 2, PSA 91.27, QED 0.47
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)c3ccccc3n2)c(OC)c1
InChIKey: WSOQBKLBJDKFQQ-AFUMVMLFSA-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 431.52, ALogP 5.05, HBA 6, HBD 1, PSA 72.81, QED 0.34
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1CSc1ccccn1
InChIKey: IIBYMSDLXTUELF-ZMOGYAJESA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 456.37, ALogP 4.91, HBA 5, HBD 1, PSA 63.58, QED 0.31
Compound (SMILES): Fc1ccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)cc1
InChIKey: CFRXOYUERWVQOJ-FSJBWODESA-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 343.37, ALogP 4.28, HBA 5, HBD 1, PSA 63.06, QED 0.44
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1
InChIKey: CBEHOFVPOBZZMW-YBFXNURJSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  77469 nM (pChEMBL 4.111000061035156)
Descriptors: MW 406.24, ALogP 3.65, HBA 6, HBD 1, PSA 88.2, QED 0.48
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4cccc(Br)c4)cc3)c12
InChIKey: RWEHAHIEUDLKGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 439.34, ALogP 5.95, HBA 4, HBD 3, PSA 80.04, QED 0.37
Compound (SMILES): Cc1occc1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: JLHFRTYOQNRVGP-HTJMLESZSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 333.19, ALogP 3.74, HBA 3, HBD 1, PSA 54.6, QED 0.68
Compound (SMILES): O=C(CSC1c2ccccc2-c2ccccc21)N/N=C/c1ccccc1O
InChIKey: XHXQTWZXDUIMFH-YDZHTSKRSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.47, ALogP 4.35, HBA 4, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1ccc2nc(NC(=O)C3CCCN3S(C)(=O)=O)sc2c1
InChIKey: QWTPCCPDBFJZPL-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 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 72560 nM (pChEMBL 4.139999866485596)
Descriptors: MW 339.44, ALogP 1.97, HBA 5, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cc1cs/c(=N\C(=O)c2ccccc2)n1C
InChIKey: RWCDQEQIQPRLCX-SEYXRHQNSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 232.31, ALogP 2.14, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): COc1cccc(C(CN)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIKey: VGNKOJURPOHWJF-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 347.42, ALogP 3.19, HBA 4, HBD 2, PSA 77.24, QED 0.72
Compound (SMILES): Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)s2)cc1
InChIKey: NDAZIRXWBBMQEI-DHRITJCHSA-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 508.7, ALogP 5.18, HBA 9, HBD 1, PSA 85.06, QED 0.19
Compound (SMILES): Cc1cc(-c2ccc3c(c2)CNC3=O)ccc1F
InChIKey: XRMGXJRAHPHLGH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.26, ALogP 3.04, HBA 1, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): C=CCc1cccc(/C=N/n2cnnc2)c1O
InChIKey: ILFORBNGCZVANP-VIZOYTHASA-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 228.25, ALogP 1.59, HBA 5, HBD 1, PSA 63.3, QED 0.64
Compound (SMILES): COC1(OC)C(/C=C/c2ccc(Cl)cc2)C(C#N)(C#N)C1(OC)OC
InChIKey: WTXBTYXCVPLYNX-JXMROGBWSA-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 362.81, ALogP 2.99, HBA 6, HBD 0, PSA 84.5, QED 0.72
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccccn1
InChIKey: GTASINNBHPKIED-CAOOACKPSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 281.15, ALogP 3.62, HBA 4, HBD 1, PSA 50.17, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/Nc2nc3ccccc3s2)c1O
InChIKey: KFQNDDKHOQLKBQ-FRKPEAEDSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 348.77, ALogP 4.01, HBA 7, HBD 2, PSA 100.65, QED 0.42
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1Cl)Sc1cccc2cccnc12
InChIKey: XPUVYFAZUFZFKC-PTGBLXJZSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 390.3, ALogP 5.65, HBA 5, HBD 1, PSA 54.35, QED 0.27
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4snc(N)c34)cc2)c1
InChIKey: CSMDANWISUYBHA-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.5, ALogP 5.81, HBA 4, HBD 3, PSA 80.04, QED 0.41
Compound (SMILES): O=C(c1cc(C2CC2)on1)N(C1CCCCCC1)C1CCCC1
InChIKey: NQYUDXFRHWJJPT-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 = 34150 nM (pChEMBL 4.46999979019165)
Descriptors: MW 316.45, ALogP 4.66, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): CC(C)(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)n(-c2ccccc2)n1
InChIKey: QBLFCHYNSXJTIQ-HYARGMPZSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 3.64, HBA 5, HBD 2, PSA 79.51, QED 0.55
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=S)cc1OC
InChIKey: GXYGKYDRUGRFRE-SRZZPIQSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 381.46, ALogP 2.72, HBA 6, HBD 2, PSA 86.69, QED 0.39
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccc(CO)cc3)cc1)cn2C1CCOC1
InChIKey: SBWCIJOOABLPME-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 402.45, ALogP 3.93, HBA 7, HBD 2, PSA 95.42, QED 0.53
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2c(ccc3ccccc32)o1
InChIKey: PWEDNWQJKBYQDJ-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 349.3, ALogP 3.85, HBA 6, HBD 1, PSA 110.88, QED 0.34
Compound (SMILES): C=CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2
InChIKey: PEYAGRSJMVASMD-NZMUFIEBSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 437.96, ALogP 2.62, HBA 7, HBD 0, PSA 76.5, QED 0.59
Compound (SMILES): Cc1cc(C(=O)NCCOCCOCCN)ccc1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: IEENGAUHBMOIFE-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.72, ALogP 5.73, HBA 6, HBD 4, PSA 135.9, QED 0.1
Compound (SMILES): Nc1nc2ccccc2n1/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: CYCOMQXXBZQCAG-VGOFMYFVSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 287.3, ALogP 2.47, HBA 7, HBD 1, PSA 99.34, QED 0.45
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1)Nc1cccc([N+](=O)[O-])c1
InChIKey: BXTAEPFPMRRMPH-YDZHTSKRSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 434.41, ALogP 3.08, HBA 7, HBD 3, PSA 143.16, QED 0.28
Compound (SMILES): CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12
InChIKey: TVLFEDKEAOXRCZ-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 281.36, ALogP 3.41, HBA 3, HBD 2, PSA 61.8, QED 0.77
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2/CCCCc3ccccc32)cc1
InChIKey: KJHGOCSTIPXLON-UZYVYHOESA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 323.46, ALogP 4.41, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CC(O)Cn2c(C)nc3ccccc32)/C(=N\O)CCC1
InChIKey: JGLNEYZMCHAXFN-QLYXXIJNSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 402.5, ALogP 4.18, HBA 6, HBD 2, PSA 75.57, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2/C1=N/Nc1nc(-c2ccccc2)cs1
InChIKey: FAJDUCNQJSPBBT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase-associated RNA-dependent DNA polymerase activity after 30 mins
Measurement: IC50 = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 320.38, ALogP 3.58, HBA 5, HBD 2, PSA 66.38, QED 0.72
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2ccc(C(F)(F)F)cc12
InChIKey: GHAZVJQMLWOQLP-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 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): COc1ccccc1NC=C1C(=O)CC(c2ccccc2)CC1=O
InChIKey: LNUPLWMQGRRJTE-SSZFMOIBSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 321.38, ALogP 3.71, HBA 4, HBD 1, PSA 55.4, QED 0.69
Compound (SMILES): O=C(Oc1oc(-c2ccco2)nc1/C=N/c1ccccc1)c1ccoc1
InChIKey: YEUSDDRDTZYOCG-RGVLZGJSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 = 1369.81 nM (pChEMBL 5.860000133514404)
Descriptors: MW 348.31, ALogP 4.5, HBA 7, HBD 0, PSA 90.97, QED 0.39
Compound (SMILES): Cc1c(CNCc2cccc(Br)c2)c(C(=O)O)c(C)n1Cc1ccc(F)cc1
InChIKey: SMEFSGYMVLNAOQ-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 445.33, ALogP 5.04, HBA 3, HBD 2, PSA 54.26, QED 0.54
Compound (SMILES): CO/N=C1\CCCc2c(C(=O)NN)sc(SC)c21
InChIKey: RAIFKWDSTVOSJH-VGOFMYFVSA-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 285.39, ALogP 1.76, HBA 6, HBD 2, PSA 76.71, QED 0.38
Compound (SMILES): Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1
InChIKey: XOKLBVZTIPFGLZ-XFFZJAGNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 299.31, ALogP 1.86, HBA 7, HBD 0, PSA 73.54, QED 0.56
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3nccnc3c2)cc1
InChIKey: YARNNPMHKWLMOC-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.3, ALogP 2.77, HBA 5, HBD 2, PSA 87.47, QED 0.57
Compound (SMILES): O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1/N=C/c1ccc(O)cc1
InChIKey: FWENLZVISCLCNP-HJSNDYAYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2482.16 nM (pChEMBL 5.610000133514404)
Descriptors: MW 356.43, ALogP 3.33, HBA 6, HBD 2, PSA 73.13, QED 0.5
Compound (SMILES): CCCCOc1ccc(C(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1
InChIKey: OOOLFLGCCLJGKB-MFKUBSTISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 422.49, ALogP 4.04, HBA 6, HBD 2, PSA 97.83, QED 0.29
Compound (SMILES): CC(Nc1cncc(-n2cnc3ccccc32)n1)c1ccc(F)cc1
InChIKey: IXMXIYMXYNPPHI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 333.37, ALogP 4.13, HBA 5, HBD 1, PSA 55.63, QED 0.61
Compound (SMILES): Cc1cc(C)cc(-n2nnn(C3C/C(=N/NC(N)=S)C4OCC3O4)c2=S)c1
InChIKey: FFLINNROFJNWBV-WQRHYEAKSA-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 405.51, ALogP 1.29, HBA 9, HBD 2, PSA 104.51, QED 0.58
Compound (SMILES): COc1cc(C(=O)N/N=C/c2sc(=O)n(-c3ccccc3)c2Cl)cc(OC)c1OC
InChIKey: YMFVDIRFITYRJC-SSDVNMTOSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 447.9, ALogP 3.34, HBA 8, HBD 1, PSA 91.15, QED 0.44
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2
InChIKey: YHNRWYMFUPQKJZ-WSDLNYQXSA-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 368.43, ALogP 3.42, HBA 5, HBD 1, PSA 69.15, QED 0.63
Compound (SMILES): COCc1cc(C)nc(OCC(=O)N/N=C/c2cc(C)n(-c3c(C)cccc3C)c2C)c1C#N
InChIKey: MMINSLKCRLIUGO-XODNFHPESA-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 459.55, ALogP 3.96, HBA 7, HBD 1, PSA 101.53, QED 0.41
Compound (SMILES): Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)nnc1-c1ccccc1
InChIKey: RKXLMGNKNHQREL-RQZCQDPDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 402.46, ALogP 2.69, HBA 9, HBD 1, PSA 115.31, QED 0.28
Compound (SMILES): Cc1ccccc1C1=[N+]([O-])c2ccccc2C1=O
InChIKey: FVLUSWMJOXATHL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 S167A mutant expressed in Escherichia coli SG13009(pREP4) using L-Tryptophan as substrate after 25 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 237.26, ALogP 2.82, HBA 2, HBD 0, PSA 43.14, QED 0.57
Compound (SMILES): Oc1ccc(/C=N/NC(=S)N2CCOCC2)cc1
InChIKey: SHMGGXYUEGWCJF-UKTHLTGXSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.34, ALogP 0.93, HBA 4, HBD 2, PSA 57.09, QED 0.47
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: BXVDEAWDDSWGIA-PCLIKHOPSA-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 387.44, ALogP 3.73, HBA 4, HBD 3, PSA 90.79, QED 0.44
Compound (SMILES): Nc1nnnn1/N=C/c1cc(Cl)cc(Cl)c1O
InChIKey: JDWZPNVADVPMTH-KGVSQERTSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 273.08, ALogP 1.15, HBA 7, HBD 2, PSA 102.21, QED 0.8
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccncc1
InChIKey: XWQDHZLVYYVOOM-VXLYETTFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.81, ALogP 2.71, HBA 6, HBD 1, PSA 76.35, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(/C=N/OCC(=O)NCc2ccc(F)cc2)cc1
InChIKey: SKULWRCACZVNPP-YDZHTSKRSA-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 342.41, ALogP 3.79, HBA 3, HBD 1, PSA 50.69, QED 0.64
Compound (SMILES): Cc1cc(O)c2c(c1O)C(=O)[C@]13C(=C2O)C(=O)[C@@H]2[C@@H](O)[C@H]1[C@@H]1[C@H](O)[C@H]3C(=O)C3=C(O)c4c(O)cc(C)c(O)c4C(=O)[C@]312
InChIKey: FAZDYVMEXQHRLI-VPRSFBPHSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 66300 nM (pChEMBL 4.179999828338623)
Descriptors: MW 574.49, ALogP 1.11, HBA 12, HBD 8, PSA 230.12, QED 0.21
Compound (SMILES): O=C(c1noc2ccccc12)N(C1CCCCC1)C1CCCCC1
InChIKey: PXIFKCZYAVDHBY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.44, ALogP 4.94, HBA 3, HBD 0, PSA 46.34, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)CC1
InChIKey: PDICYFOXVGFINZ-DEDYPNTBSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of wild type HIV1 integrase strand transfer activity using 5'-end 32P-labeled linear oligonucleotide as substrate preincubated for 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.83, ALogP 3.41, HBA 6, HBD 0, PSA 71.21, QED 0.46
Compound (SMILES): Cc1ccc(-c2nc3cc(C)c(Br)c(C)n3c2Cc2cccc(Cl)c2)cc1
InChIKey: RWUVMZWYLCAACK-UHFFFAOYSA-N
Target: Botulinum neurotoxin type F (SINGLE PROTEIN), Clostridium botulinum
UniProt: P30996
Assay: PubChem BioAssay. High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain F protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 439.78, ALogP 6.93, HBA 2, HBD 0, PSA 17.3, QED 0.34
Compound (SMILES): Oc1cncc2nc(-c3ccncc3)ccc12
InChIKey: IXSIPACYEZRASK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BWU1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC2L6
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CN(C)/C=N/C1=C(C#N)C(c2cccs2)c2ccc3ccccc3c2O1
InChIKey: OPJLBCKONXTIPI-YDZHTSKRSA-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 = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 359.45, ALogP 4.75, HBA 4, HBD 0, PSA 48.62, QED 0.5
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cncc(Br)c2)c1O
InChIKey: DJSNSDAGFGXYJR-UBKPWBPPSA-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 395.17, ALogP 2.23, HBA 7, HBD 2, PSA 126.95, QED 0.45
Compound (SMILES): BrCc1ccc2ccc3ccc(CBr)nc3c2n1
InChIKey: DGDBWGQSYCEWHT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Allosteric modulation at human CCR1 transfected in COS7 cells coexpressing chimeric Gqi4myr assessed as {3H]IP3 turnover by liquid scintillation counting analysis
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 366.06, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.49
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccoc3)nnn2-c2nonc2N)cc1
InChIKey: QUUOMJXMRBGFLQ-UFWORHAWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 378.35, ALogP 1.56, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O
InChIKey: ADFOLUXMYYCTRR-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as inhibition of amyloid fibril formation by fluorescence assay
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 330.42, ALogP 4.17, HBA 4, HBD 2, PSA 58.92, QED 0.8
Compound (SMILES): CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(Cc3c(F)cccc3Cl)nc12
InChIKey: UICUYQWJFQEBAP-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 471.92, ALogP 3.2, HBA 7, HBD 1, PSA 90.4, QED 0.47
Compound (SMILES): CC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1
InChIKey: LIWPNFVMJZMRDJ-HPNDGRJYSA-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 447.95, ALogP 5.69, HBA 7, HBD 1, PSA 72.17, QED 0.18
Compound (SMILES): CC(C)(O)Cc1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: QKFXSCNWJZKJSJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.38, ALogP 3.29, HBA 8, HBD 1, PSA 93.75, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)Sc1ccccc1N2
InChIKey: CLXYGCPNHLXLPD-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Binding affinity to human alpha-synuclein expressed in Escherichia coli BL21 (DE3) cells after 1 hr by thioflavin T fluorescence assay
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 244.28, ALogP 3.8, HBA 4, HBD 1, PSA 55.17, QED 0.52
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C\c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: WXSHPHXNOQKEAH-UNOMPAQXSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 358.42, ALogP 2.99, HBA 5, HBD 2, PSA 88.79, QED 0.34
Compound (SMILES): CO/N=C(/CS(=O)(=O)c1ccc(Br)cc1)c1ccc(OC)cc1
InChIKey: VUCUPKSHGXTBGP-VLGSPTGOSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 398.28, ALogP 3.28, HBA 5, HBD 0, PSA 64.96, QED 0.55
Compound (SMILES): C=CCOc1ccc(/C=N/N2C(=O)C(CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1
InChIKey: PIKZZSSQQVXWPF-YJSNIEKLSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 458.49, ALogP 3.82, HBA 6, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): COc1ccc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc1.Cl
InChIKey: OJHUOZJHEYVTGB-UXTSPRGOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 343.86, ALogP 3.5, HBA 4, HBD 0, PSA 28.07, QED 0.78
Compound (SMILES): Sc1nnc(-c2ccccc2)n1/N=C/c1cccc(Cl)c1
InChIKey: YZLYDFQBPIHNLK-LICLKQGHSA-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 314.8, ALogP 3.77, HBA 5, HBD 1, PSA 43.07, QED 0.59
Compound (SMILES): O=c1/c(=C/c2ccc([N+](=O)[O-])cc2)sc2n1CCCN=2
InChIKey: FRDAAVRIVNZSOL-FLIBITNWSA-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 289.32, ALogP 0.67, HBA 6, HBD 0, PSA 77.5, QED 0.6
Compound (SMILES): COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1COc1ccccc1
InChIKey: KDBWQONIJQFTMJ-RGVLZGJSSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 400.46, ALogP 3.05, HBA 9, HBD 1, PSA 79.99, QED 0.46
Compound (SMILES): Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1
InChIKey: LBCJBRNDTFGNLA-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 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 312.36, ALogP 1.49, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=C(O)c1cc2ncccn2n1
InChIKey: DZPAOAZDQHZRGG-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 163.14, ALogP 0.43, HBA 4, HBD 1, PSA 67.49, QED 0.66
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)O2
InChIKey: CVNXCGJIBSEPDP-XWXLMPLOSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) 
Measurement: AC50  19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 638.74, ALogP 2.7, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(Br)cc1
InChIKey: XNKKJANWQCOMRW-NKPNRJPBSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 241.09, ALogP 1.27, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CCN(CC)c1ccc(/N=C/c2ccc(N(CC)CC)cc2O)cc1
InChIKey: LNYQEQXQKKKFCI-CJLVFECKSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 339.48, ALogP 4.84, HBA 4, HBD 1, PSA 39.07, QED 0.7
Compound (SMILES): O=C(CC1S/C(=N\CCc2ccccc2)N(/N=C/c2cccs2)C1=O)Nc1ccc(Cl)cc1
InChIKey: JIMHUICIZFHDAF-WSWVBUEFSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 497.05, ALogP 5.31, HBA 6, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(OC)c(Br)c1
InChIKey: KDFYTGRHGWJNFJ-CXUHLZMHSA-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 360.28, ALogP 2.29, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): CC(=O)Nc1cc2ccccn2n1
InChIKey: SVDMUWJUTICXSY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 175.19, ALogP 1.29, HBA 3, HBD 1, PSA 46.4, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3)n2)cn1
InChIKey: UJBBNOIOPWMSTB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.2, ALogP 3.46, HBA 6, HBD 2, PSA 67.66, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccccc1Cl)C(=O)c1ccccc1
InChIKey: HODJHOPTLYTMCQ-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 283.72, ALogP 3.51, HBA 4, HBD 1, PSA 65.25, QED 0.53
Compound (SMILES): Cc1ccccc1CN1C(=O)C(C)Sc2ccc(-c3ccco3)cc21
InChIKey: JUBBARKNNNVDET-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 349.46, ALogP 5.28, HBA 3, HBD 0, PSA 33.45, QED 0.64
Compound (SMILES): CCCCN1CCc2cc(/C=C3\C(=O)NC(=S)N(C4CC4)C3=O)ccc21
InChIKey: NPGXUZLXHNHLDZ-FOWTUZBSSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.49, ALogP 2.64, HBA 4, HBD 1, PSA 52.65, QED 0.49
Compound (SMILES): OC1CCCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: SMRWVXLSRJWVBF-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1
InChIKey: KEDUWTQVVWTCOQ-CIAFOILYSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 377.4, ALogP 3.87, HBA 5, HBD 2, PSA 113.28, QED 0.39
Compound (SMILES): COC(=O)CCCC/C(=N\Nc1nc2ccccc2c2ccccc12)C1=C(O)CC(C)(C)CC1=O
InChIKey: ZSQFBMLZLBWWLR-JBASAIQMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 473.57, ALogP 6.09, HBA 7, HBD 2, PSA 100.88, QED 0.13
Compound (SMILES): N#C/C(C[n+]1cn(NC(=O)Nc2ccccc2)cn1)=N/O.[Cl-]
InChIKey: NGGUHTJTMABWFP-CULRIWENSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 286.27, ALogP 0.3, HBA 6, HBD 3, PSA 119.21, QED 0.32