lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: OJWYATRMXOPJPN-VULFUBBASA-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 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1O
InChIKey: GDCCYFMANFPAHA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N/N=C/C(Br)=C/c1ccccc1
InChIKey: HDRFNPRIGZRYDC-QNVMDQTMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.27, ALogP 4.8, HBA 4, HBD 1, PSA 67.49, QED 0.49
Compound (SMILES): CCCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: CJJKTILOCMYOOH-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 374.37, ALogP 5.25, HBA 3, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cccs1
InChIKey: GEOKWWCFLRYGQT-WOJGMQOQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.41, ALogP 3.31, HBA 5, HBD 1, PSA 59.28, QED 0.59
Compound (SMILES): Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: ACSYKUPGCXYRRO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(O)c1
InChIKey: XZOPIDIWGAMWED-SSDVNMTOSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.41, ALogP 2.88, HBA 5, HBD 3, PSA 93.61, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2[nH]ncc2Br)c(O)c1
InChIKey: VGFJTRDWABYUMY-GIDUJCDVSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 353.18, ALogP 2.04, HBA 5, HBD 3, PSA 99.6, QED 0.57
Compound (SMILES): Clc1cccc(/C(Cc2nc3ccccc3[nH]2)=N\Nc2ccccc2)c1
InChIKey: KTSSXWGFRCFMAD-QOMWVZHYSA-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 360.85, ALogP 5.28, HBA 3, HBD 2, PSA 53.07, QED 0.38
Compound (SMILES): COc1cccc(/C=N/Nc2nc(-c3cccnc3)nc3ccccc23)c1O
InChIKey: KGSPMASMABTSNR-YDZHTSKRSA-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 371.4, ALogP 3.85, HBA 7, HBD 2, PSA 92.52, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: VLWQETWWVVCGCX-WSDLNYQXSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 387.36, ALogP 3.56, HBA 7, HBD 1, PSA 123.52, QED 0.32
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)C(c1ccncc1)N1CCOCC1
InChIKey: WCSXSFXABUGTAD-CIAFOILYSA-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  12487 nM (pChEMBL 4.9039998054504395)
Descriptors: MW 419.28, ALogP 2.07, HBA 6, HBD 2, PSA 87.05, QED 0.57
Compound (SMILES): O=C(Cc1ccccc1Cl)Nc1ccc2cn[nH]c2c1
InChIKey: LNYJUWCJKQGEPR-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 285.73, ALogP 3.4, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(NCCc1cccs1)N1CC=C(c2c[nH]c3ncccc23)CC1
InChIKey: BQYDGSNDLAZAEW-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 352.46, ALogP 3.67, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): Clc1ccc(/C=N/c2c(-c3ccco3)nc3ccccn23)cc1
InChIKey: XWEIYTPGPYQXED-UDWIEESQSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 321.77, ALogP 5, HBA 4, HBD 0, PSA 42.8, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccc(Cl)cc2)nc2ccccc12
InChIKey: VSKQBNLMLOXVED-AFUMVMLFSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.84, ALogP 4.71, HBA 4, HBD 1, PSA 67.24, QED 0.41
Compound (SMILES): C/C(=N\NC(=S)NCC(C)(C)C)c1cc(F)cc(F)c1O
InChIKey: AMAGDRKSRLIMBF-QGMBQPNBSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 315.39, ALogP 2.9, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3)nc12
InChIKey: VIOYJEOXCCYVDO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.47, ALogP 3.73, HBA 7, HBD 2, PSA 88.23, QED 0.51
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)c2ccccn2)cc1
InChIKey: IHOLPSNEPCVQJS-GZTJUZNOSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 268.32, ALogP 1.91, HBA 4, HBD 1, PSA 57.59, QED 0.68
Compound (SMILES): NC(COc1cncc(-c2ccc3[nH]c(=O)oc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KAKGFGCTONHQJW-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.44, ALogP 3.61, HBA 5, HBD 3, PSA 109.93, QED 0.4
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc3ccccc23)[nH]n1
InChIKey: XXZVEAUUAWXIQV-AFUMVMLFSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 379.42, ALogP 4.48, HBA 3, HBD 3, PSA 85.93, QED 0.32
Compound (SMILES): COC1=CC(=O)C(O)=C(CCCCCCC/C=C/CCCCCCCC2=C(O)C(=O)C=C(OC)C2=O)C1=O
InChIKey: RSYDDJMZYDRCOF-ONEGZZNKSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  10810 nM (pChEMBL 4.966000080108643)
Descriptors: MW 528.64, ALogP 5.99, HBA 8, HBD 2, PSA 127.2, QED 0.13
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3Cl)ccc21
InChIKey: BLUHZSPELLCJKH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 321.77, ALogP 4.71, HBA 3, HBD 2, PSA 54.02, QED 0.68
Compound (SMILES): O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): CS/C(=N\C#N)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PBXNRZFZDJXAKP-SSZFMOIBSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 294.81, ALogP 2.66, HBA 4, HBD 0, PSA 42.63, QED 0.45
Compound (SMILES): Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIKey: STISJUSFFZAZMP-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 435.52, ALogP 6.94, HBA 3, HBD 1, PSA 51.46, QED 0.28
Compound (SMILES): COc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: GDWUWJSIRSBEFA-LICLKQGHSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 12-hLO (12-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 283.35, ALogP 4.37, HBA 4, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): NC(=O)c1cc(-c2cccs2)n2nccc2n1
InChIKey: DOHPSTCWWHHDGL-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 244.28, ALogP 1.56, HBA 5, HBD 1, PSA 73.28, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: BIRJMHSDSIWFBL-JJJRJKGESA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 417.45, ALogP 4.08, HBA 8, HBD 2, PSA 114.89, QED 0.21
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12
InChIKey: LDZZALGJYHLYFN-YBFXNURJSA-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  13352 nM (pChEMBL 4.874000072479248)
Descriptors: MW 287.33, ALogP 3.56, HBA 4, HBD 2, PSA 65.96, QED 0.45
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(CSc3nc(C)cc(C)n3)cc2)c(OC)c1OC
InChIKey: XVGXRZDQZMSGCR-DHRITJCHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 466.56, ALogP 4.18, HBA 8, HBD 1, PSA 94.93, QED 0.22
Compound (SMILES): Cc1cccc(/N=C/c2c(O)ccc3oc4c(c23)CCCC4)n1
InChIKey: URYCQBDIEBTRTH-RGVLZGJSSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 306.37, ALogP 4.47, HBA 4, HBD 1, PSA 58.62, QED 0.71
Compound (SMILES): CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1
InChIKey: GXFDALRNTKHYFX-LRTDHGKOSA-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 308.43, ALogP 4.72, HBA 4, HBD 1, PSA 50.17, QED 0.64
Compound (SMILES): Cc1ccc(N(CC(=O)N/N=C/c2cccc(Br)c2)S(C)(=O)=O)cc1
InChIKey: TYEZAXLNSYEEJR-YBFXNURJSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: PUBCHEM_BIOASSAY: Counter Screen using XIAP-Bir3 for Chemical Antagonists of Bir1/2 domains of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1514, AID1638, AID1749, AID1750, AID488957, AID488963]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.32, ALogP 2.67, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: GRBKSRVYRYYYRE-XTCLZLMSSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: HSF-1 induced GFP reporter and Doxycycline induced RFP reporter Measured in Cell-Based System Using Plate Reader - 2038-03_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2118]
Measurement: AC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 432.5, ALogP 4.32, HBA 5, HBD 2, PSA 95.83, QED 0.59
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LEOJIVLWHAQZDQ-LICLKQGHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 348.38, ALogP 2.3, HBA 6, HBD 2, PSA 101.93, QED 0.26
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
InChIKey: JEENXNNKWVZLHC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 401.25, ALogP 3.85, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC/C(C)=N\N=C\c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: XYFHRLDFNOKNQV-PXQYURKDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 91.34, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: AAYZTFLAQXDFOL-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 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: ATNOETPPUJCYBV-QDEBKDIKSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 284.32, ALogP 1, HBA 7, HBD 3, PSA 93.36, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccccn2)cc1OC
InChIKey: RVSZFFNLOBBBAT-WOJGMQOQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CS(=O)(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: CHADTINFLWZSKR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1
InChIKey: GVPOWKVWVGYUKF-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 358.36, ALogP 5.11, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
InChIKey: QKQYCTJIQVLCOH-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.8, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl
InChIKey: UNJGYMZFKKOMBA-UFWORHAWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 391.84, ALogP 2.74, HBA 8, HBD 2, PSA 115.63, QED 0.49
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: PRJBGDGFYLVJNS-FOKLQQMPSA-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 358.32, ALogP 4.33, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1
InChIKey: GHYNVHHGNITEER-DJKKODMXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 349.84, ALogP 3.09, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1
InChIKey: NYWJPDOBBYTDTL-LZYBPNLTSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 302.36, ALogP 2.12, HBA 5, HBD 3, PSA 78.77, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: LVECPYVAIBNSRV-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 469.55, ALogP 6.7, HBA 5, HBD 3, PSA 92.93, QED 0.27
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4ccccc4)c3)nc3sccn23)n1
InChIKey: KEZAHTDTAWUZDU-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 502.6, ALogP 6.82, HBA 7, HBD 2, PSA 84.21, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2cc[nH]c12
InChIKey: XRLYSOSWDPXXAX-GIJQJNRQSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.3, ALogP 2.55, HBA 5, HBD 3, PSA 120.62, QED 0.39
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1
InChIKey: XMDCFXNTELLNKR-FSJBWODESA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 433.42, ALogP 4.07, HBA 8, HBD 1, PSA 128.7, QED 0.27
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: BJQBEJYZFPIBCQ-SAPNQHFASA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31381.4 nM (pChEMBL 4.5)
Descriptors: MW 275.42, ALogP 2.99, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCNCC2)c(O)c1
InChIKey: AEYLJTAIDDIOBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.32, ALogP 0.79, HBA 4, HBD 3, PSA 81.67, QED 0.76
Compound (SMILES): Cc1nnc(-c2cc3c(Oc4ccc(C(F)(F)F)cc4)cncc3s2)o1
InChIKey: IMHKMKWSWHFKTM-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 377.35, ALogP 5.47, HBA 6, HBD 0, PSA 61.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
InChIKey: YEHCNYAQEBQCCS-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.42, ALogP 2.81, HBA 6, HBD 2, PSA 102.9, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: OWDRQHVEJIYVOI-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 425.94, ALogP 3.9, HBA 3, HBD 4, PSA 73.39, QED 0.38
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C)o1
InChIKey: SZLBLKNBROKXFI-SFQUDFHCSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.39, ALogP 2.98, HBA 3, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3[nH]1)c(C)n2C
InChIKey: PHJNKOWGNPGLCE-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 333.4, ALogP 3.82, HBA 5, HBD 2, PSA 67.23, QED 0.44
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ZSLDBYDRXFTYPD-GATIEOLUSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 461.87, ALogP 3.73, HBA 9, HBD 2, PSA 137.36, QED 0.29
Compound (SMILES): Nc1ccc(-c2csc3c(C=Cc4nc5ccccc5[nH]4)cnc(N)c23)cc1
InChIKey: QXRJBJVCBQSLTA-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 383.48, ALogP 5.17, HBA 5, HBD 3, PSA 93.61, QED 0.37
Compound (SMILES): Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIKey: BVAASXBABQMVSH-QLKAYGNNSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 316.11, ALogP 1.65, HBA 8, HBD 2, PSA 124.26, QED 0.38
Compound (SMILES): Cc1ccc(/C(O)=C/C2=NCC(C)NC2=O)cc1
InChIKey: FGDQBHPBLLRSDR-QPEQYQDCSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Counter Screen for Luciferase-based Assay Positives. (Class of assay: confirmatory) [Related pubchem assays: 620, 618, 411 ]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.29, ALogP 1.85, HBA 3, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)c1C
InChIKey: PWIKZIKRKUUHRB-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: HIPK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 362.86, ALogP 5.51, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C
InChIKey: IGEFMKNAQJPRFA-YBFXNURJSA-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 299.37, ALogP 3.57, HBA 5, HBD 1, PSA 55.74, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Br)cc2)cnn1-c1ccccc1
InChIKey: XGOAMKIHJBMTBL-KEBDBYFISA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.67, ALogP 4.09, HBA 5, HBD 1, PSA 59.28, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1
InChIKey: XOOAAYRIVATZNM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROS1
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 506.54, ALogP 6.19, HBA 7, HBD 3, PSA 107.09, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1
InChIKey: PECPRCSSCYKLHZ-MTDXEUNCSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 548.58, ALogP 4.6, HBA 8, HBD 1, PSA 144.35, QED 0.16
Compound (SMILES): O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl
InChIKey: LLKYUKDABCWPOE-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 379.29, ALogP 2.93, HBA 5, HBD 0, PSA 68.5, QED 0.57
Compound (SMILES): N#C/C(=C/Nc1ccccc1Cl)C(N)=S
InChIKey: CCOAPAVWBREFTR-SREVYHEPSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.84, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-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 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: YXLUSRLFRMLITL-VULFUBBASA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.43, ALogP 4.71, HBA 7, HBD 1, PSA 115.95, QED 0.25
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: SCNLBENVNUGTGE-DEDYPNTBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.44, ALogP 3.25, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1
InChIKey: DWCBRPLWSSTXRO-PGMHBOJBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 416.89, ALogP 3.7, HBA 9, HBD 1, PSA 94.29, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3c(Cl)cncc32)cc1
InChIKey: GLMWKEAUVZDGKE-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.85, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1
InChIKey: RHWDDZXJHUIEOE-RQZCQDPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 286.4, ALogP 2.57, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: XQWSXOBTGZVEHM-DPVRZMGRSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 491.39, ALogP 4.64, HBA 5, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
InChIKey: RGNHKJWHFIPHIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 233.27, ALogP 0.77, HBA 5, HBD 1, PSA 57.84, QED 0.83
Compound (SMILES): Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: VUHZDNOPEVGHEO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 404.46, ALogP 4.17, HBA 6, HBD 4, PSA 122.03, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
InChIKey: SHENEEFOURUIBP-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 375.39, ALogP 2.47, HBA 6, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1
InChIKey: KQJKAAYMBDKJCB-SSDVNMTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.82, ALogP 3.41, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): C(=Cc1ccc2nccn2n1)c1ccccc1
InChIKey: GIMMCSLNUXYLSO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP 2.9, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIKey: XYPSMTZLBJAMNC-KGENOOAVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 356.5, ALogP 3.24, HBA 4, HBD 3, PSA 59.89, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Br)cn23)cc1
InChIKey: VLQLREBXDINPJM-OCKHKDLRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 387.24, ALogP 3.18, HBA 5, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: SELXDFVNFMEQCP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.39, ALogP 2.54, HBA 5, HBD 2, PSA 80.06, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIKey: JKINYHZVWPTNHP-OQLLNIDSSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 280.4, ALogP 1.67, HBA 4, HBD 3, PSA 59.89, QED 0.43
Compound (SMILES): CC(=O)NCC/N=C(\C)c1sc2ccccc2c1O
InChIKey: CMCMWVDGRBJHLE-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 276.36, ALogP 2.55, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: XHEATJAAAMIVPU-PEZBUJJGSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 322.39, ALogP 2.18, HBA 5, HBD 0, PSA 51.43, QED 0.81
Compound (SMILES): COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1
InChIKey: ZXHJBZNJUGTASZ-VULFUBBASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 7058 nM (pChEMBL 5.150000095367432)
Descriptors: MW 445.52, ALogP 4.05, HBA 8, HBD 1, PSA 85, QED 0.45
Compound (SMILES): CC(C)NC1=NNC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JVURXNNRGXPWGP-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.32, ALogP 1.99, HBA 3, HBD 3, PSA 69.28, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc(O)c1
InChIKey: NZNXWFXUGFQKDQ-KGENOOAVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 31200 nM (pChEMBL 4.510000228881836)
Descriptors: MW 332.36, ALogP 3.95, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: TYOLLYXXIYYKAX-VXLYETTFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.38, ALogP 2.97, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: UOOZSMNSBYVUGZ-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 492.47, ALogP 5.04, HBA 7, HBD 3, PSA 115.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C
InChIKey: GRSYYSJWKKXZNH-KEBDBYFISA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 3, PSA 96.08, QED 0.38
Compound (SMILES): Br.Cc1cs/c(=N\c2ccccc2)n1Cc1ccco1
InChIKey: ZETSGDBDLIQXOP-YFKNTREVSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.36, ALogP 3.73, HBA 4, HBD 0, PSA 30.43, QED 0.71
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: FGSVLADZCDNNOC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: DYGMQSSRLXYBCP-DTQAZKPQSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Luminescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID2599, AID434973, AID434986, AID489001]
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 278.35, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F
InChIKey: HRBNRYAYRGUGDR-VXLYETTFSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.4, ALogP 3.49, HBA 2, HBD 2, PSA 36.42, QED 0.51