lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIKey: OWRXHGAFWZFFCW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 479.95, ALogP 3.55, HBA 9, HBD 3, PSA 123.7, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-OEAKJJBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS small molecule inhibitors of Striatal-Enriched Phosphatase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12
InChIKey: XAHJIRNRDAKTEF-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405.39, ALogP 4.29, HBA 4, HBD 5, PSA 133.13, QED 0.35
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: LSDJWAQYWLHDKR-UFFVCSGVSA-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 = 3138.1 nM (pChEMBL 5.5)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIKey: JGGMVWOFVXGNGI-NSIKDUERSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 agonists: Cell-based dose response high throughput screening assay to identify agonists of the Sphingosine 1-Phosphate Receptor 1 (S1P1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1801, AID463107, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400, AID504460]
Measurement: EC50 = 93500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 277.31, ALogP 1.06, HBA 5, HBD 3, PSA 100.85, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
InChIKey: OCCKQEHFGGLPHK-KEBDBYFISA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 411.44, ALogP 2.2, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: LDIYKAIBQSIQBY-RIYZIHGNSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): C#Cc1cn(C2CCCC2)c2ncnc(N)c12
InChIKey: ATGVCJYHNOSZEV-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 226.28, ALogP 2.11, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIKey: MCKPYPWHBUXLEZ-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 > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.45, ALogP 4.53, HBA 7, HBD 3, PSA 120.06, QED 0.41
Compound (SMILES): CCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XBYVOPRDASFDMY-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 486.58, ALogP 6.6, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: ZQQVWTACALNOAJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N\c1ccccc1
InChIKey: VXXIKDZMTDKJLQ-HZPABMAHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 518.59, ALogP 5.22, HBA 7, HBD 1, PSA 97.66, QED 0.37
Compound (SMILES): CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1
InChIKey: SXBYKNSSEVQWPL-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 450.49, ALogP 4.27, HBA 7, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): Brc1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: QXKKPVVOOWBLND-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 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FYKOPHGQFPBGGR-VIZOYTHASA-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 = 1398 nM (pChEMBL 5.849999904632568)
Descriptors: MW 272.26, ALogP 2.08, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HYFNZMWEZPPLLE-PXNMLYILSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 331.28, ALogP 1.87, HBA 7, HBD 4, PSA 145.29, QED 0.29
Compound (SMILES): CC(=O)c1cccc(-c2ccc3nccn3n2)c1
InChIKey: TXFWBPVZZNCVHL-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 237.26, ALogP 2.6, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIKey: GHMRUNOHAHJNNA-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.21, ALogP 4.1, HBA 4, HBD 2, PSA 81.93, QED 0.68
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1c[nH]c2ccccc12
InChIKey: OQUHAFCCSZWHJX-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 436.82, ALogP 4.71, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CC(C)N(CCCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: STUPRWVTVIXNLF-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.69, ALogP 6.17, HBA 5, HBD 3, PSA 105.28, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNS(C)(=O)=O)cnc(N)c34)cc2)c1
InChIKey: MQRDVGBWWVWMEN-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.63, ALogP 4.4, HBA 6, HBD 4, PSA 126.21, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F
InChIKey: GBJPKZOWVNKHRB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 480.54, ALogP 5.13, HBA 5, HBD 3, PSA 107.02, QED 0.21
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: YWRGQXIDZMNJKU-XHFTXJRRSA-N
Target: Eukaryotic translation initiation factor 4E (SINGLE PROTEIN), Mus musculus
UniProt: P63073
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Small Molecule Inhibitors of Eukaryotic Translation Initiation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID782]
Measurement: IC50  50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 493.5, ALogP 5.19, HBA 8, HBD 1, PSA 135.48, QED 0.27
Compound (SMILES): COc1ccc(N/N=C(\C=N\O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: KYKMZUXBBDSRCP-FMRGZHNDSA-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 327.34, ALogP 2.81, HBA 7, HBD 2, PSA 92.51, QED 0.35
Compound (SMILES): NC1CCCCC1Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: DQPYZHUAILXFJI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FGLPGUCHBHILNS-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
InChIKey: QZPFUALVXZAFDD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 265.32, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-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_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 3743 nM (pChEMBL 5.429999828338623)
Descriptors: MW 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: QDOBTYVGPGFRCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT4
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1OC
InChIKey: FJVRNILHLSRSBJ-WSDLNYQXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1
InChIKey: LXVBELDBJGYFEM-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.78, ALogP 4.37, HBA 7, HBD 1, PSA 87.06, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: LIELVKLOFLWIGJ-YDWXAUTNSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 278.18, ALogP 2.14, HBA 8, HBD 0, PSA 137.28, QED 0.47
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIKey: ASNQMAVHHGGQRB-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 293.33, ALogP 2.34, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIKey: FQEQFDVHSZPCQG-NLRVBDNBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.66, ALogP 3.2, HBA 8, HBD 1, PSA 104.2, QED 0.38
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: GMKABSSSWHQPRP-WPWMEQJKSA-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 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1cccc(Cl)c1
InChIKey: STMHNEOUYCKQID-RGVLZGJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 380.86, ALogP 4.16, HBA 6, HBD 2, PSA 71.75, QED 0.41
Compound (SMILES): Nc1ncc(C=CC(=O)NCCCn2ccnc2)c2scc(-c3ccc(Br)cc3)c12
InChIKey: CXBBWVXSZINRCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 482.41, ALogP 4.72, HBA 6, HBD 2, PSA 85.83, QED 0.29
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)NCCCCO)c2)n1
InChIKey: IZAGQAWPQKJTHN-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.62, ALogP 5.47, HBA 5, HBD 4, PSA 108.28, QED 0.24
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1O
InChIKey: XROCZERGBSEKJR-RGVLZGJSSA-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 499.96, ALogP 2.3, HBA 8, HBD 3, PSA 146.4, QED 0.24
Compound (SMILES): CCOC(=O)c1c(C)oc2c1c(/C=N/CCO)c(O)c1ccccc12
InChIKey: OARQPERXYURWLM-KEBDBYFISA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.36, ALogP 3.19, HBA 6, HBD 2, PSA 92.26, QED 0.55
Compound (SMILES): N=C(N)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1.O=[N+]([O-])O
InChIKey: DLIYPYGOQBSDLZ-BUGNPGDCSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.41, ALogP 3.97, HBA 3, HBD 3, PSA 77.5, QED 0.38
Compound (SMILES): COc1ccc(C(=O)/C=C/Nc2cc(C)ccn2)cc1
InChIKey: LGVPPJGYVVELNV-CSKARUKUSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 268.32, ALogP 3.21, HBA 4, HBD 1, PSA 51.22, QED 0.67
Compound (SMILES): Brc1ccc2c(c1)-c1[nH]ncc1C2
InChIKey: IIIJQZOSLLAVTL-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.08, ALogP 2.74, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): C/C(=N\NC(=O)c1ccccc1O)c1cccs1
InChIKey: JRWZNMYOTJJQNK-NTEUORMPSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 260.32, ALogP 2.61, HBA 4, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): CC(C)(C)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: ZDPGLLQANLROFM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 266.35, ALogP 3.84, HBA 3, HBD 2, PSA 53.6, QED 0.74
Compound (SMILES): CCOc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1
InChIKey: BWPVMCGLPZKKMJ-BZZOAKBMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 408.45, ALogP 3.68, HBA 6, HBD 2, PSA 93.29, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
InChIKey: GHXLYBBHNVZJOC-KZZQRDKKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.34, ALogP 2.17, HBA 5, HBD 1, PSA 89.2, QED 0.65
Compound (SMILES): CC(C)Nc1n[nH]c2ccc(N)cc12
InChIKey: DAHUEDOCTJXJLO-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 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 190.25, ALogP 1.97, HBA 3, HBD 3, PSA 66.73, QED 0.63
Compound (SMILES): NCCOc1cccc(Nc2ccnc(N)n2)c1
InChIKey: HHBRVCNUTJEMPJ-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 245.29, ALogP 1.14, HBA 6, HBD 3, PSA 99.08, QED 0.73
Compound (SMILES): O=C(/C(=N/N=C/c1ccc(O)c(O)c1O)c1ccccc1)c1ccccc1
InChIKey: NXJQCFINFCCCIW-GDQHPZEDSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 360.37, ALogP 3.51, HBA 6, HBD 3, PSA 102.48, QED 0.28
Compound (SMILES): Cc1cc(O)ccc1-n1c2cc(Cl)ccc2c(=O)c2c(N)nc(N)nc21
InChIKey: GXFGHUNNGNQSMQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 367.8, ALogP 2.77, HBA 7, HBD 3, PSA 120.05, QED 0.44
Compound (SMILES): COc1cc(N/N=C/c2ccccc2O)ncn1
InChIKey: KWHBUWIPMKCGAI-VIZOYTHASA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 244.25, ALogP 1.64, HBA 6, HBD 2, PSA 79.63, QED 0.63
Compound (SMILES): Cc1cc(C)cc(/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)c1
InChIKey: KSVYRFOUMFJHFK-DNTJNYDQSA-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 377.67, ALogP 5.66, HBA 2, HBD 2, PSA 48.38, QED 0.56
Compound (SMILES): CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIKey: OHPRWVPOPFGLJG-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 289.77, ALogP 3.03, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WYLVFMBGPRCDQF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 371.44, ALogP 4.11, HBA 4, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIKey: JVGYVWIHLXCCDF-LPYMAVHISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 362.39, ALogP 4.66, HBA 5, HBD 2, PSA 95.96, QED 0.39
Compound (SMILES): OC1=C(/C=N/c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: PDICAZYAWFUCRU-VXLYETTFSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.32, ALogP 4.03, HBA 4, HBD 1, PSA 51.05, QED 0.85
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIKey: OWRXHGAFWZFFCW-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13237
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 479.95, ALogP 3.55, HBA 9, HBD 3, PSA 123.7, QED 0.42
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-OEAKJJBVSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12
InChIKey: XAHJIRNRDAKTEF-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 405.39, ALogP 4.29, HBA 4, HBD 5, PSA 133.13, QED 0.35
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: LSDJWAQYWLHDKR-UFFVCSGVSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
InChIKey: OCCKQEHFGGLPHK-KEBDBYFISA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: AlphaScreen confirmatory assay for validation of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2069, AID2614, AID2658]
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 411.44, ALogP 2.2, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: LDIYKAIBQSIQBY-RIYZIHGNSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): C#Cc1cn(C2CCCC2)c2ncnc(N)c12
InChIKey: ATGVCJYHNOSZEV-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 226.28, ALogP 2.11, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIKey: MCKPYPWHBUXLEZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.45, ALogP 4.53, HBA 7, HBD 3, PSA 120.06, QED 0.41
Compound (SMILES): CCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XBYVOPRDASFDMY-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 486.58, ALogP 6.6, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1
InChIKey: SXBYKNSSEVQWPL-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 450.49, ALogP 4.27, HBA 7, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): Brc1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: QXKKPVVOOWBLND-UHFFFAOYSA-N
Target: Eukaryotic elongation factor 2 kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: EEF2K
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FYKOPHGQFPBGGR-VIZOYTHASA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.26, ALogP 2.08, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HYFNZMWEZPPLLE-PXNMLYILSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  8680 nM (pChEMBL 5.060999870300293)
Descriptors: MW 331.28, ALogP 1.87, HBA 7, HBD 4, PSA 145.29, QED 0.29
Compound (SMILES): CC(=O)c1cccc(-c2ccc3nccn3n2)c1
InChIKey: TXFWBPVZZNCVHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 237.26, ALogP 2.6, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIKey: GHMRUNOHAHJNNA-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 370.21, ALogP 4.1, HBA 4, HBD 2, PSA 81.93, QED 0.68
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1c[nH]c2ccccc12
InChIKey: OQUHAFCCSZWHJX-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 436.82, ALogP 4.71, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CC(C)N(CCCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: STUPRWVTVIXNLF-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.69, ALogP 6.17, HBA 5, HBD 3, PSA 105.28, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNS(C)(=O)=O)cnc(N)c34)cc2)c1
InChIKey: MQRDVGBWWVWMEN-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 505.63, ALogP 4.4, HBA 6, HBD 4, PSA 126.21, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F
InChIKey: GBJPKZOWVNKHRB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 480.54, ALogP 5.13, HBA 5, HBD 3, PSA 107.02, QED 0.21
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: YWRGQXIDZMNJKU-XHFTXJRRSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 493.5, ALogP 5.19, HBA 8, HBD 1, PSA 135.48, QED 0.27
Compound (SMILES): NC1CCCCC1Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: DQPYZHUAILXFJI-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FGLPGUCHBHILNS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
InChIKey: QZPFUALVXZAFDD-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 265.32, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  95640 nM (pChEMBL 4.019000053405762)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-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 = 100 nM (pChEMBL 7)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31
Compound (SMILES): Nc1nnc(-c2cc3c(Oc4ccc(Cl)cc4)cncc3s2)o1
InChIKey: LXVBELDBJGYFEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fes/Fps (SINGLE PROTEIN), Homo sapiens
UniProt: P07332
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FES
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 344.78, ALogP 4.37, HBA 7, HBD 1, PSA 87.06, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/N=C/c2ccc([N+](=O)[O-])o2)o1
InChIKey: LIELVKLOFLWIGJ-YDWXAUTNSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 278.18, ALogP 2.14, HBA 8, HBD 0, PSA 137.28, QED 0.47
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1
InChIKey: ASNQMAVHHGGQRB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.34, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): O=C(CCn1cnc(-c2ccccc2)c1-c1ccccc1)N/N=C/c1ccccc1O
InChIKey: GMKABSSSWHQPRP-WPWMEQJKSA-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 410.48, ALogP 4.46, HBA 5, HBD 2, PSA 79.51, QED 0.35