lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: DWZWVADRKITVKP-RQZCQDPDSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 302.76, ALogP 2.71, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)ccc1OC(C)C(=O)O
InChIKey: WPHNXQHKYUSFKZ-LDNBCZFNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 541.63, ALogP 5.88, HBA 6, HBD 2, PSA 104.22, QED 0.26
Compound (SMILES): COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1OC
InChIKey: YXIYBCGMIIPAHZ-WOJGMQOQSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 354.37, ALogP 2.32, HBA 9, HBD 1, PSA 95.68, QED 0.65
Compound (SMILES): CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)cc3n21
InChIKey: SHNZBTHVGXHLLD-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 363.41, ALogP 2.04, HBA 6, HBD 2, PSA 88.56, QED 0.85
Compound (SMILES): COc1cc(-c2csc3c(C=CC(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: UQNNJYLAPYGZBD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 568.7, ALogP 4.99, HBA 8, HBD 3, PSA 114.51, QED 0.22
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3F)ccc21
InChIKey: PMXPVPGZZRMXIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 305.31, ALogP 4.2, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(N/N=C\c1cc(Br)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RRJSUJMFJJRYOX-BKUYFWCQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 466.36, ALogP 3.09, HBA 5, HBD 2, PSA 99.07, QED 0.52
Compound (SMILES): Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2
InChIKey: XWGOOGZGAMEPPH-CHHVJCJISA-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 297.27, ALogP 0.24, HBA 8, HBD 1, PSA 102.37, QED 0.41
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2
InChIKey: DFPRJFHWJZDJFP-RGVLZGJSSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 308.34, ALogP 3.17, HBA 5, HBD 2, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)s1
InChIKey: SCXFRQINDUPWGS-CIAFOILYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Cc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: BEHVOWXUVRYFMY-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 267.35, ALogP 4.67, HBA 3, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: LIWXNSHQIJJJEM-MTDXEUNCSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 594.68, ALogP 4.81, HBA 11, HBD 2, PSA 148.29, QED 0.15
Compound (SMILES): c1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: DGYDIEIMGSEYDK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 156.19, ALogP 1.98, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: QYJZVCMXNOJUAE-REZTVBANSA-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 = 7957 nM (pChEMBL 5.099999904632568)
Descriptors: MW 414.05, ALogP 4.06, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1
InChIKey: ICSZJWPSCMKODU-SFQUDFHCSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 26145 nM (pChEMBL 4.579999923706055)
Descriptors: MW 269.3, ALogP 3.28, HBA 4, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2ccc(C)cc2nc1O
InChIKey: SJHSRXHAPLEQAQ-CAPFRKAQSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)OC)c(O)c1
InChIKey: GMXXAMMBJIKULY-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 265.31, ALogP 1.93, HBA 5, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccnc2[nH]c3cc(C(C)C)ccc3c(=O)c12
InChIKey: NMHMCXTYPRADBA-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 252.32, ALogP 3.51, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): Cn1cc(-c2ccncn2)c(-c2ccc(F)cc2)n1
InChIKey: JZVUYHDTYQWBFB-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 254.27, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)c1cccs1
InChIKey: WSYNHGYSJDDXEV-PTNGSMBKSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)]
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 259.33, ALogP 3.64, HBA 4, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): NCCOc1cncc(C=Cc2ccncc2)c1
InChIKey: ZMBDLCDLIZXFHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 241.29, ALogP 1.98, HBA 4, HBD 1, PSA 61.03, QED 0.87
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccccc1Cl
InChIKey: GQJIHHFGCNRSJK-ZMOGYAJESA-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 409.83, ALogP 3.73, HBA 6, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
InChIKey: DNWXPSYLVCYKCN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 324.38, ALogP 2.27, HBA 4, HBD 2, PSA 84.24, QED 0.73
Compound (SMILES): O=S(=O)(/N=C(\Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZJRAJXNBOUSIOE-VZCXRCSSSA-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 387.91, ALogP 5.27, HBA 3, HBD 0, PSA 46.5, QED 0.35
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccccc2F)c(C)n1-c1ccccc1
InChIKey: SQLGIGMJJURDIV-LPYMAVHISA-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 335.38, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
InChIKey: UTFXYGYVDDLJER-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 304.36, ALogP 2.76, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=O)CC(C)(C)C2)n1
InChIKey: OJMJAMNWEAHDBV-UHFFFAOYSA-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 = 10935 nM (pChEMBL 4.960000038146973)
Descriptors: MW 260.34, ALogP 2.28, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cnnc2)ccc1OC
InChIKey: VFAFKAOASBHHSV-FOKLQQMPSA-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 380.4, ALogP 2.92, HBA 8, HBD 0, PSA 87.83, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: QECJHEURTWFLJE-CAOOACKPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 306.75, ALogP 3.61, HBA 4, HBD 2, PSA 74.68, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)O)c5)cnc(N)c34)cc2)c1
InChIKey: VKBFHTIUXUCYRQ-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 498.61, ALogP 5.74, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): CC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C
InChIKey: RIHROQGWMABOMI-CHHVJCJISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 338.23, ALogP 3.86, HBA 5, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Oc1nncc(N/N=C/c2ccccn2)n1
InChIKey: OBKMCVKXGXLJQS-VZUCSPMQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 216.2, ALogP 0.42, HBA 7, HBD 2, PSA 96.18, QED 0.57
Compound (SMILES): Cc1ccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)cc1
InChIKey: SMPCJGBROFJISX-RQZCQDPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.4, ALogP 2.57, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): N#CC1=C(N)n2c(sc(=Cc3ccco3)c2=O)=C(C(N)=O)C1c1ccco1
InChIKey: XIOOJUQFJYPVLA-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 380.39, ALogP 0.01, HBA 8, HBD 2, PSA 141.18, QED 0.66
Compound (SMILES): C/C(=N\NC(=O)CCc1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIKey: IHEMNQNLXSYQFG-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 350.38, ALogP 3.55, HBA 4, HBD 2, PSA 100.39, QED 0.4
Compound (SMILES): O=c1[nH][nH]c2cccc(-c3ccccc3)c12
InChIKey: ILQIGZWJHNZUGE-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK1
Measurement: Ki > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 2.52, HBA 1, HBD 2, PSA 48.65, QED 0.64
Compound (SMILES): CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1
InChIKey: HWRYTDKJTKDHQG-VXLYETTFSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 346.52, ALogP 4.72, HBA 4, HBD 1, PSA 41.46, QED 0.63
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=O)c1sc(N)c(C#N)c1C
InChIKey: KTWMRVWOBWJRDW-LSHDLFTRSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 364.43, ALogP 3.44, HBA 6, HBD 2, PSA 100.5, QED 0.55
Compound (SMILES): O=C1/C(=N\c2cccc(O)c2)C(N2CCCCC2)=C(O)c2ccccc21
InChIKey: OSBOEEGXPMPJJY-PYCFMQQDSA-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 348.4, ALogP 4.07, HBA 5, HBD 2, PSA 73.13, QED 0.86
Compound (SMILES): Cc1c(C=O)c(O)n2c(nc3ccccc32)c1C#N
InChIKey: UPITUWGOTMBQLX-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 251.25, ALogP 2.19, HBA 5, HBD 1, PSA 78.39, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccco1)Oc1cc(Br)cc(/C=N/NC(=O)c2ccccc2O)c1
InChIKey: GUJZNUYORLJTAE-MOTGWWFASA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 3321 nM (pChEMBL 5.480000019073486)
Descriptors: MW 455.26, ALogP 4.13, HBA 6, HBD 2, PSA 101.13, QED 0.19
Compound (SMILES): NC(=S)N/N=C/c1ccc(Br)o1
InChIKey: HNKNESDIVDBPJC-YCRREMRBSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 248.1, ALogP 1.21, HBA 3, HBD 2, PSA 63.55, QED 0.47
Compound (SMILES): O/C(=C\c1nc2ccccc2nc1O)c1cccs1
InChIKey: JZSDMCQUSPJCQG-WQLSENKSSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 270.31, ALogP 3.45, HBA 5, HBD 2, PSA 66.24, QED 0.7
Compound (SMILES): OCCNc1cc2cc(-c3ccccc3)ccc2cn1
InChIKey: PDZXQHANGFVRBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 264.33, ALogP 3.31, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): NC(=S)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIKey: XPPSSQLRMZVJFH-OMCISZLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.2, ALogP 3.42, HBA 3, HBD 2, PSA 63.55, QED 0.52
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccccc1F
InChIKey: AVHKYPAXEWRMIX-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 421.45, ALogP 5.11, HBA 7, HBD 1, PSA 72.81, QED 0.2
Compound (SMILES): Cc1ccc(Cl)cc1NC(=S)N/N=C/c1cccc2ccccc12
InChIKey: GPHKEFTVUJXMFE-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 353.88, ALogP 5.12, HBA 2, HBD 2, PSA 36.42, QED 0.39
Compound (SMILES): Cc1cc(C)n2nc(C(=O)N/N=C/c3c4ccccc4cc4ccccc34)nc2n1
InChIKey: WIFJGKXUXVCUBS-ZMOGYAJESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 394.44, ALogP 3.81, HBA 6, HBD 1, PSA 84.54, QED 0.29
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C(\C)c3ccccn3)nnn2-c2nonc2N)c1
InChIKey: YAFHMOCHXPTVCE-FSJBWODESA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 15551 nM (pChEMBL 4.809999942779541)
Descriptors: MW 433.43, ALogP 1.85, HBA 11, HBD 2, PSA 159.23, QED 0.33
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccncc1
InChIKey: RGPNMWFLDDVKBB-AFUMVMLFSA-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 392.85, ALogP 4.14, HBA 4, HBD 2, PSA 83.45, QED 0.51
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(OC)cc1)N1CCCc2ccccc21
InChIKey: WAVQHLSVPONWSC-QOCHGBHMSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 353.42, ALogP 3.44, HBA 5, HBD 1, PSA 63.16, QED 0.39
Compound (SMILES): N#Cc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1
InChIKey: BEJCLDKQCNVTQR-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 419.45, ALogP 3.99, HBA 6, HBD 2, PSA 112.28, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1ccccn1
InChIKey: ZOXYYSWRPSXYFE-UDWIEESQSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1453 nM (pChEMBL 5.840000152587891)
Descriptors: MW 305.34, ALogP 3.09, HBA 4, HBD 2, PSA 74.58, QED 0.58
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1ccccc1
InChIKey: WWIIENGSINYUES-LDADJPATSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 262.31, ALogP 3.99, HBA 3, HBD 2, PSA 44.62, QED 0.55
Compound (SMILES): CN(C)/N=C/c1ccc(/C=N/NC(N)=S)o1
InChIKey: JRWRXNGRQMJZEX-YDWXAUTNSA-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 239.3, ALogP 0.34, HBA 5, HBD 2, PSA 79.15, QED 0.45
Compound (SMILES): COc1cc(OC)c(Nc2ccc3nnc(-c4ccccc4)n3n2)cc1Cl
InChIKey: XCOXIWXNKPXIEK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 381.82, ALogP 4.21, HBA 7, HBD 1, PSA 73.57, QED 0.56
Compound (SMILES): COc1ccc2o/c(=N\c3ccccc3)c(-c3nc4ccccc4[nH]3)cc2c1
InChIKey: QDQVUOBLVZZJMC-VHXPQNKSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 367.41, ALogP 5.22, HBA 4, HBD 1, PSA 63.41, QED 0.48
Compound (SMILES): Cc1cc(OCc2ccc(Cl)c(Cl)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: XNKYXYWPDUHBSC-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.27, ALogP 4.4, HBA 3, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(N/N=C/c1cccs1)c1[nH]nc2c1CCCC2
InChIKey: HFDGCAGADZJKHB-RIYZIHGNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 274.35, ALogP 2.11, HBA 4, HBD 2, PSA 70.14, QED 0.66
Compound (SMILES): COc1cc(OC)cc(C(=O)N/N=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)c1
InChIKey: MDTWQKJUUABOCS-VULFUBBASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 438.46, ALogP 4.19, HBA 6, HBD 1, PSA 78.38, QED 0.4
Compound (SMILES): CC(Nc1nccc(-c2c(-c3ccc(F)cc3)nc3occn23)n1)c1ccccc1
InChIKey: XBAIEEJJCJHBDL-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 399.43, ALogP 5.36, HBA 6, HBD 1, PSA 68.25, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)N/N=C2\CC(C)(C)Oc3ccc(OC)cc32)cc1
InChIKey: XGYDMKFNOBUMTP-OQKWZONESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 385.49, ALogP 3.96, HBA 5, HBD 2, PSA 64.11, QED 0.61
Compound (SMILES): CC1=C(C#N)C(=O)N(CCO)C(=O)/C1=N/Nc1ccc2c(c1)COC2=O
InChIKey: QVAAUWMVCUIBAC-XSFVSMFZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.32, ALogP 0.33, HBA 8, HBD 2, PSA 132.09, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(Br)cc3)c12
InChIKey: KIOLXAWQJUDVMS-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.15, ALogP 3.57, HBA 2, HBD 2, PSA 54.7, QED 0.72
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZSVXXHYMGRQADR-LFVJCYFKSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 416.51, ALogP 4.16, HBA 5, HBD 1, PSA 76.35, QED 0.38
Compound (SMILES): O=C(Nc1n[nH]c2nc3ccccc3cc12)c1ccncc1
InChIKey: VWTSLPZPHHTWSU-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 289.3, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): CCn1c(O)c(/C=N/N=C2CCCCC2)c2cc(C3=NNC(=O)CC3)ccc21
InChIKey: CFQYESYBJQENHL-LPYMAVHISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 379.46, ALogP 3.72, HBA 6, HBD 2, PSA 91.34, QED 0.63
Compound (SMILES): O=C1CC(c2ccc(Cl)cc2)Cc2[nH]c3cc(Cl)ccc3c(=O)c21
InChIKey: MSHWFKSJTARSSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 358.22, ALogP 4.75, HBA 2, HBD 1, PSA 49.93, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CZIGMBNEFWBEMD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): Cc1ccc2nc(N/N=C\c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1
InChIKey: HMJTZZLVDMCYCC-MTJSOVHGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 373.37, ALogP 4.55, HBA 7, HBD 1, PSA 106.45, QED 0.31
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-PCLIKHOPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DASFSPDIWCMVRW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.39, ALogP 3.35, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Cc1cc(O)nc2[nH]nc(-c3cccc(-c4ccc(Cl)cc4)c3)c12
InChIKey: AESRIYKYGWVZLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.79, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CN1C2CCC1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1
InChIKey: JMGRVFAALAEULJ-MCOFMCJXSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 317.39, ALogP 2.99, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: VNRLZXAZXOYAHS-QFEZKATASA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 446.42, ALogP 2.69, HBA 7, HBD 2, PSA 140, QED 0.18
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: ZNMWIEZYWYQUIH-OGLMXYFKSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 517.56, ALogP 4.34, HBA 7, HBD 2, PSA 123.16, QED 0.2
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: MHHTXOIOMYDUOQ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 388.43, ALogP 5.76, HBA 2, HBD 1, PSA 28.26, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(N)=O)cc1
InChIKey: UXBZQCDTBJTUDP-LICLKQGHSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 238.29, ALogP 2.84, HBA 2, HBD 1, PSA 55.45, QED 0.82
Compound (SMILES): CSc1nc(C)cc(OCC(=O)N/N=C/c2ccccc2O)n1
InChIKey: YFNBDYXCARJKLN-LZYBPNLTSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 332.39, ALogP 1.74, HBA 7, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)[nH]n1
InChIKey: VDCKSZZWECWFSY-GIDUJCDVSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 363.79, ALogP 2.71, HBA 8, HBD 2, PSA 114.89, QED 0.32
Compound (SMILES): CCCC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: DLBGBJXPKUBMKV-QOCHGBHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.4, ALogP 4.26, HBA 3, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIKey: IKIFANJBLBFWHU-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.28, ALogP 1.26, HBA 6, HBD 1, PSA 89.35, QED 0.73
Compound (SMILES): CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl
InChIKey: ZJEXCBOQBXDYQW-LFYBBSHMSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.16, ALogP 3.04, HBA 2, HBD 2, PSA 47.86, QED 0.38
Compound (SMILES): CC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QPYGTYKQZIZYMB-YVLHZVERSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.41, ALogP 3.45, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): C/C(=N/NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GRNOUCSASKXWNP-FMCGGJTJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 58.81 nM (pChEMBL 7.230000019073486)
Descriptors: MW 372.38, ALogP 3.35, HBA 5, HBD 2, PSA 95.83, QED 0.42
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F
InChIKey: WYIWEKXQKQANMX-VYBCSWDBSA-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 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 463.94, ALogP 5.33, HBA 4, HBD 1, PSA 65.36, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1
InChIKey: LWMUYQDLZDEWKY-BSYVCWPDSA-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 = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.4, ALogP 3.66, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1OC
InChIKey: JNJBWBVLOVGJNN-GIJQJNRQSA-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 = 1279 nM (pChEMBL 5.889999866485596)
Descriptors: MW 379.21, ALogP 2.94, HBA 5, HBD 2, PSA 80.15, QED 0.62
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/c2cccc(CC)c2)CC1
InChIKey: QRWUIECHDMPYQU-QLBLWQCWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 371.44, ALogP 2.29, HBA 6, HBD 2, PSA 94.72, QED 0.86
Compound (SMILES): Cc1cc(C)c(C)c(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4C)cccc23)c1
InChIKey: UEWCRBHXCIZHHV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.54, ALogP 6.78, HBA 2, HBD 2, PSA 62.32, QED 0.32
Compound (SMILES): Cc1ccc(/N=C/c2sc(O)c3ccccc23)c(C)c1
InChIKey: QDHMLNRGGFJWOZ-VCHYOVAHSA-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 281.38, ALogP 4.97, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): C=CC(=O)/N=c1\sc2ccccc2n1-c1ccccc1
InChIKey: XXHCDOHPIMQVNF-MSUUIHNZSA-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 280.35, ALogP 3.31, HBA 3, HBD 0, PSA 34.36, QED 0.66
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4cccc(C(N)=O)c4N)cc3F)nc2c1
InChIKey: TXHOCWWJSGCZLC-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 390.42, ALogP 4.68, HBA 5, HBD 3, PSA 107.17, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-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 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc3cnccn3c2-c2ccnc(NCC3CC3)n2)cc1
InChIKey: FGWOKLCRQJXPPQ-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 360.4, ALogP 3.81, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): OCCNc1cc2cc(-c3cccnc3)ccc2cn1
InChIKey: ODNOTLMFNVWFTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: HNYHMEFJXIKZNV-RQZCQDPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 342.41, ALogP 3.4, HBA 7, HBD 1, PSA 91.28, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)c1O
InChIKey: ANSUONDBHCOLOE-HYARGMPZSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 346.39, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.54