lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: PSCJSWRVCKUMSL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.32, ALogP 1.39, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: DPRGOXVMSNDADU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 775.93, ALogP 0.17, HBA 11, HBD 16, PSA 382.54, QED 0.04
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1
InChIKey: QSGQMJVNIWXXLE-CIAFOILYSA-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 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 368.39, ALogP 3.87, HBA 5, HBD 1, PSA 67.76, QED 0.32
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: JSDGKSMNPHJDFK-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 353.4, ALogP 3.03, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIKey: YQFLJMQTMJQNLA-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 436.39, ALogP 3.56, HBA 6, HBD 0, PSA 88.28, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21
InChIKey: QBKUOOQFSVMDPB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 345.18, ALogP 4.02, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): CC(C)C(C)Nc1ncc(Cl)c(Nc2nccs2)n1
InChIKey: OFGKHGRQQKNHAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.82, ALogP 3.79, HBA 6, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccccc1
InChIKey: JFKIXRTUZAZONT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.79, ALogP 4.53, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(Cc4ccccc4)c3n2)c1
InChIKey: AIQDZMUPVYDVLB-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 = 10 nM (pChEMBL 8)
Descriptors: MW 379.45, ALogP 2.87, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O
InChIKey: LJHFHFMKDNYWHI-DUXPYHPUSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  44900 nM (pChEMBL 4.3480000495910645)
Descriptors: MW 451.11, ALogP 5.35, HBA 4, HBD 2, PSA 62.58, QED 0.56
Compound (SMILES): COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1
InChIKey: MQAKXLBEDXFDMV-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.46, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: BBXIECANPYCIMM-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 293.25, ALogP 3.25, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: PTSWSUSIGQQZOO-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 392.44, ALogP 3.42, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1c(F)cccc1F
InChIKey: BBZSEXSOPOXLIQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 384.77, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1
InChIKey: NFMGZVPRGVERNN-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 585.69, ALogP 6.57, HBA 8, HBD 2, PSA 104.52, QED 0.21
Compound (SMILES): COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC
InChIKey: MHEQZGILOSVPBZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 388.22, ALogP 3.81, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1
InChIKey: IATCOYWEZCHKTF-ZVHZXABRSA-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 = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 419.44, ALogP 3.18, HBA 6, HBD 3, PSA 109.25, QED 0.38
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: LXJDVBHBNQEQDG-VRESTWFCSA-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 = 3156 nM (pChEMBL 5.5)
Descriptors: MW 435.55, ALogP 3.76, HBA 6, HBD 2, PSA 86.16, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1
InChIKey: IHXPBZYKWITPFM-WOJGMQOQSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 388.4, ALogP 3.42, HBA 6, HBD 1, PSA 84.81, QED 0.51
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIKey: KBRJIBFRLFVYJL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 299.37, ALogP 2.8, HBA 5, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Oc1ccc(/C=N/N2CCOCC2)c(O)c1O
InChIKey: QMKCXPQTYPNSFR-KPKJPENVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.24, ALogP 0.47, HBA 6, HBD 3, PSA 85.52, QED 0.51
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1
InChIKey: GQHSVFWCNBWKGM-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 399.42, ALogP 4.13, HBA 5, HBD 2, PSA 66.89, QED 0.54
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): Cc1cccc(OCC(=O)N/N=C/C=C/c2ccco2)c1
InChIKey: YQULLBPZWJRWGT-JDKJHHCNSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 284.32, ALogP 2.78, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CN(C)CC(=O)NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KNVOICXEDILAGT-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 479.58, ALogP 4.45, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: USHMNZBDAOGLMB-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 746.89, ALogP 1.02, HBA 10, HBD 16, PSA 379.3, QED 0.05
Compound (SMILES): CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
InChIKey: UIRCQOKSJDLYBB-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 2, PSA 55.28, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc23)s1
InChIKey: RIZQIHSQTLYUGA-MHWRWJLKSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 7987 nM (pChEMBL 5.099999904632568)
Descriptors: MW 282.32, ALogP 4.56, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): COc1cccc(/C=N/Nc2nccnc2Cl)c1O
InChIKey: FCFVXKVZBNESFC-FRKPEAEDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): O=C1NCc2c1cccc2-c1cccs1
InChIKey: GHHHKQJZQNKCCH-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GPRK5
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 215.28, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CC4CC4)nccn23)n1
InChIKey: GUHUQPHEGAYGKK-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 446.53, ALogP 4.38, HBA 7, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): CCN1c2cc(N)ccc2-c2ccc(N)cc2C1(O)c1ccccc1
InChIKey: XDSJEDLSHAYRNI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.42, ALogP 3.55, HBA 4, HBD 3, PSA 75.51, QED 0.63
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1ccccc1
InChIKey: UMULGPSQNQMYNC-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 331.42, ALogP 3.6, HBA 4, HBD 1, PSA 61.03, QED 0.72
Compound (SMILES): Nc1n[nH]c2nc(Cl)sc12
InChIKey: RTPBWIGTGGLQHJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 174.62, ALogP 1.25, HBA 4, HBD 2, PSA 67.59, QED 0.63
Compound (SMILES): Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1
InChIKey: JJRIQRCVPQBBSO-GIJQJNRQSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.3, ALogP 3.57, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: WXULBGZSAOVFFI-JZJYNLBNSA-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 394.81, ALogP 3.36, HBA 7, HBD 0, PSA 73.8, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1
InChIKey: ZZIXCHIEESZZDI-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 434.51, ALogP 7.06, HBA 2, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CCC1CC(NS(=O)(=O)C2CC2)CC1c1ncc2cnc3[nH]ccc3n12
InChIKey: LUPCHAFIKZSOOK-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 373.48, ALogP 2.56, HBA 5, HBD 2, PSA 92.15, QED 0.72
Compound (SMILES): COc1cc(Nc2ncnc(N3CCCc4cc(C)ccc43)n2)cc(OC)c1OC
InChIKey: AQKQATGZIKRZMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 407.47, ALogP 4.03, HBA 8, HBD 1, PSA 81.63, QED 0.66
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)[nH]n2)ccc1O
InChIKey: XCLZRELGPCDKFM-ZMOGYAJESA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 430.47, ALogP 3.36, HBA 7, HBD 3, PSA 117.42, QED 0.32
Compound (SMILES): CCNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: LPILBMJJRGTKOQ-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 413.91, ALogP 3.72, HBA 5, HBD 4, PSA 107.62, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2ccc(F)cc2)n1
InChIKey: IABDKYMGRMDGMM-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 325.3, ALogP 3.2, HBA 6, HBD 3, PSA 100.03, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4sncc34)cc2)c1
InChIKey: KHOVFNRAIYTEPO-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.48, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CCn1c2ccccc2c2cnc(/N=C/N(C)C)c(C#N)c21
InChIKey: YFCZICHODYUOFU-RGVLZGJSSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 291.36, ALogP 3.3, HBA 4, HBD 0, PSA 57.21, QED 0.55
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WFTZMAAMCVPJJT-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 430.39, ALogP 4.9, HBA 4, HBD 3, PSA 92.35, QED 0.54
Compound (SMILES): O=c1[nH]cnc2c1oc1ccc(Cl)cc12
InChIKey: QNZJDYVERIAXAI-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 220.62, ALogP 2.32, HBA 3, HBD 1, PSA 58.89, QED 0.63
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: YKYRQCWLYUTVIE-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 330.41, ALogP 2.96, HBA 4, HBD 3, PSA 100.87, QED 0.67
Compound (SMILES): Clc1ccccc1/C=N/NC1=Nc2cccc3cccc1c23
InChIKey: GWWLAHNKGIJBJK-RGVLZGJSSA-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 305.77, ALogP 4.51, HBA 3, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1
InChIKey: RWKDVIAVTRRJIR-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.51, ALogP 4.19, HBA 6, HBD 2, PSA 91.73, QED 0.42
Compound (SMILES): O=C(Nc1cnccn1)Nc1cccc2c(O)cccc12
InChIKey: YGKFZWJWKPZPQM-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.29, ALogP 2.98, HBA 4, HBD 3, PSA 87.14, QED 0.67
Compound (SMILES): C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C\C(=O)/C=C(\C)[C@@H]2O
InChIKey: VUURQISRHJCAJY-HVQYRQBMSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.41, ALogP 2.19, HBA 6, HBD 1, PSA 89.9, QED 0.6
Compound (SMILES): COc1ccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)cc1
InChIKey: VVQQRUZZQQSDEI-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 348.36, ALogP 2.52, HBA 6, HBD 3, PSA 96.11, QED 0.46
Compound (SMILES): O=C(NN=Cc1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc([N+](=O)[O-])c1
InChIKey: PQRCICYGWACMGJ-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.41, ALogP 3.98, HBA 7, HBD 2, PSA 126.42, QED 0.28
Compound (SMILES): O=C(Cc1ccc(-c2cccnc2)cc1)Nc1ccc(SC(F)F)cc1
InChIKey: WQFGNANQTYLQBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.42, ALogP 5.24, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): Nc1ncnc2c1C(=O)NCCN2
InChIKey: SQHVNLMMXFILAH-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 179.18, ALogP -0.79, HBA 5, HBD 3, PSA 92.93, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O
InChIKey: SEHBGEMUSZFVRB-GUJRAXHGSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 434.45, ALogP 3.5, HBA 8, HBD 6, PSA 146.77, QED 0.2
Compound (SMILES): Brc1cnc2[nH]cc(-c3ccccc3)c2c1
InChIKey: OADRBDVURCEKRP-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 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): c1ccc(-c2n[nH]cc2-c2ccncc2)cc1
InChIKey: VOXXNSOMSGHJJR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 221.26, ALogP 3.14, HBA 2, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccc(O)cc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: ZQJVVICZLBJUTJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 567.62, ALogP 5.43, HBA 8, HBD 3, PSA 138.64, QED 0.1
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c2ncnn12
InChIKey: GUMIRECWDDFABT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.62, ALogP 1.22, HBA 4, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): CNC(=S)N/N=C/c1ccc(N2CCOCC2)s1
InChIKey: ZDCSFYWSIXXVFZ-MDWZMJQESA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 284.41, ALogP 1.01, HBA 5, HBD 2, PSA 48.89, QED 0.49
Compound (SMILES): c1ccc(-c2cccc3nccn23)cc1
InChIKey: VBNVOUSYMPNLEN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): CCOc1ccccc1C=NNC(=O)c1nnn(-c2nonc2N)c1N1CCCC1
InChIKey: WLLUQXGGNFUQGM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.43, ALogP 1, HBA 11, HBD 2, PSA 149.58, QED 0.43
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1
InChIKey: YRVHWCZERXVDLL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 429.48, ALogP 2.65, HBA 6, HBD 2, PSA 90.04, QED 0.6
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1C1=NNC(c2ccccc2)C1
InChIKey: WGYAMRMJVUNILQ-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.88, ALogP 5.29, HBA 3, HBD 2, PSA 57.25, QED 0.49
Compound (SMILES): OCC(CO)Nc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: PSCJSWRVCKUMSL-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.32, ALogP 1.39, HBA 5, HBD 4, PSA 94.06, QED 0.57
Compound (SMILES): Cc1ccc(Nc2nc3ccc([N+](=O)[O-])cc3[nH]2)nc1
InChIKey: SYLTYCLPHHSEIJ-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 269.26, ALogP 2.92, HBA 5, HBD 2, PSA 96.74, QED 0.56
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCN(C)CCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: DPRGOXVMSNDADU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 775.93, ALogP 0.17, HBA 11, HBD 16, PSA 382.54, QED 0.04
Compound (SMILES): O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccc(F)c1
InChIKey: QSGQMJVNIWXXLE-CIAFOILYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  24900 nM (pChEMBL 4.604000091552734)
Descriptors: MW 368.39, ALogP 3.87, HBA 5, HBD 1, PSA 67.76, QED 0.32
Compound (SMILES): CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4c(c3)OCO4)csc12
InChIKey: JSDGKSMNPHJDFK-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 353.4, ALogP 3.03, HBA 6, HBD 2, PSA 86.47, QED 0.71
Compound (SMILES): CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1
InChIKey: YQFLJMQTMJQNLA-ZMOGYAJESA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 436.39, ALogP 3.56, HBA 6, HBD 0, PSA 88.28, QED 0.41
Compound (SMILES): Cn1cc(-c2cc3nc(Br)cnc3[nH]2)c2cc(F)ccc21
InChIKey: QBKUOOQFSVMDPB-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 345.18, ALogP 4.02, HBA 3, HBD 1, PSA 46.5, QED 0.57
Compound (SMILES): CC(C)C(C)Nc1ncc(Cl)c(Nc2nccs2)n1
InChIKey: OFGKHGRQQKNHAV-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 297.82, ALogP 3.79, HBA 6, HBD 2, PSA 62.73, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1ccccc1
InChIKey: JFKIXRTUZAZONT-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 348.79, ALogP 4.53, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(Cc4ccccc4)c3n2)c1
InChIKey: AIQDZMUPVYDVLB-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.45, ALogP 2.87, HBA 6, HBD 2, PSA 102.9, QED 0.55
Compound (SMILES): COc1cc(/C=C/c2ccc3c(Br)cc(Br)c(O)c3n2)ccc1O
InChIKey: LJHFHFMKDNYWHI-DUXPYHPUSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 11173 nM (pChEMBL 4.949999809265137)
Descriptors: MW 451.11, ALogP 5.35, HBA 4, HBD 2, PSA 62.58, QED 0.56
Compound (SMILES): COc1cccc(-c2cc3c(=O)[nH]c4ccccc4n3c2)c1
InChIKey: MQAKXLBEDXFDMV-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 290.32, ALogP 3.46, HBA 3, HBD 1, PSA 46.5, QED 0.61
Compound (SMILES): Cc1cc(=O)[nH]c2[nH]nc(-c3cccc(C(F)(F)F)c3)c12
InChIKey: BBXIECANPYCIMM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.25, ALogP 3.25, HBA 2, HBD 2, PSA 61.54, QED 0.72
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: PTSWSUSIGQQZOO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 392.44, ALogP 3.42, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C(Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)c1c(F)cccc1F
InChIKey: BBZSEXSOPOXLIQ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.77, ALogP 4.81, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCCC4=O)c3)n2)c1
InChIKey: NFMGZVPRGVERNN-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 585.69, ALogP 6.57, HBA 8, HBD 2, PSA 104.52, QED 0.21
Compound (SMILES): COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1OC
InChIKey: MHEQZGILOSVPBZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 388.22, ALogP 3.81, HBA 5, HBD 0, PSA 57.12, QED 0.59
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccccc2O)ccc1OCC(=O)Nc1ccccc1
InChIKey: IATCOYWEZCHKTF-ZVHZXABRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 419.44, ALogP 3.18, HBA 6, HBD 3, PSA 109.25, QED 0.38
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\NC1=NC(=O)CC(C(=O)Nc2ccccc2)S1
InChIKey: LXJDVBHBNQEQDG-VRESTWFCSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 435.55, ALogP 3.76, HBA 6, HBD 2, PSA 86.16, QED 0.53
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1
InChIKey: IHXPBZYKWITPFM-WOJGMQOQSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.4, ALogP 3.42, HBA 6, HBD 1, PSA 84.81, QED 0.51
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIKey: KBRJIBFRLFVYJL-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.8, HBA 5, HBD 2, PSA 71.09, QED 0.83
Compound (SMILES): Oc1ccc(/C=N/N2CCOCC2)c(O)c1O
InChIKey: QMKCXPQTYPNSFR-KPKJPENVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 238.24, ALogP 0.47, HBA 6, HBD 3, PSA 85.52, QED 0.51
Compound (SMILES): O=c1[nH]sc2c1c(=O)c1cc(F)c(NCc3ccccc3)c(F)c1n2C1CC1
InChIKey: GQHSVFWCNBWKGM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.42, ALogP 4.13, HBA 5, HBD 2, PSA 66.89, QED 0.54
Compound (SMILES): OC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: OUJZYQBEFNDJQN-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L34
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK4
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WYBGYJNIKOAPQI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AXL
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 424.46, ALogP 3.87, HBA 7, HBD 2, PSA 88.23, QED 0.49
Compound (SMILES): CN(C)CC(=O)NC(COc1cncc(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: KNVOICXEDILAGT-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 479.58, ALogP 4.45, HBA 5, HBD 2, PSA 83.14, QED 0.33
Compound (SMILES): CC(=NNC(=N)N)c1cc(NC(=O)NCCCCCCNC(=O)Nc2cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c2)cc(C(C)=NNC(=N)N)c1
InChIKey: USHMNZBDAOGLMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 746.89, ALogP 1.02, HBA 10, HBD 16, PSA 379.3, QED 0.05
Compound (SMILES): CN1c2ccc(N)cc2C(c2ccccc2)c2cc(N)ccc21
InChIKey: UIRCQOKSJDLYBB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 301.39, ALogP 4.11, HBA 3, HBD 2, PSA 55.28, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/c2cccc3ccccc23)s1
InChIKey: RIZQIHSQTLYUGA-MHWRWJLKSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 8331 nM (pChEMBL 5.079999923706055)
Descriptors: MW 282.32, ALogP 4.56, HBA 4, HBD 0, PSA 55.5, QED 0.4
Compound (SMILES): COc1cccc(/C=N/Nc2nccnc2Cl)c1O
InChIKey: FCFVXKVZBNESFC-FRKPEAEDSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 278.7, ALogP 2.29, HBA 6, HBD 2, PSA 79.63, QED 0.66
Compound (SMILES): O=C1NCc2c1cccc2-c1cccs1
InChIKey: GHHHKQJZQNKCCH-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 215.28, ALogP 2.66, HBA 2, HBD 1, PSA 29.1, QED 0.78
Compound (SMILES): CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CC4CC4)nccn23)n1
InChIKey: GUHUQPHEGAYGKK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 446.53, ALogP 4.38, HBA 7, HBD 2, PSA 88.23, QED 0.42
Compound (SMILES): CCN1c2cc(N)ccc2-c2ccc(N)cc2C1(O)c1ccccc1
InChIKey: XDSJEDLSHAYRNI-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 331.42, ALogP 3.55, HBA 4, HBD 3, PSA 75.51, QED 0.63
Compound (SMILES): NC(COc1cncc(C=Cc2ccncc2)c1)Cc1ccccc1
InChIKey: UMULGPSQNQMYNC-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.42, ALogP 3.6, HBA 4, HBD 1, PSA 61.03, QED 0.72
Compound (SMILES): Nc1n[nH]c2nc(Cl)sc12
InChIKey: RTPBWIGTGGLQHJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 174.62, ALogP 1.25, HBA 4, HBD 2, PSA 67.59, QED 0.63
Compound (SMILES): Cc1ccc(O)c(/N=C/C2=C(O)c3ccccc3C2=O)c1
InChIKey: JJRIQRCVPQBBSO-GIJQJNRQSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 279.3, ALogP 3.57, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)c(Cl)c2)s1
InChIKey: WXULBGZSAOVFFI-JZJYNLBNSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 394.81, ALogP 3.36, HBA 7, HBD 0, PSA 73.8, QED 0.64
Compound (SMILES): O=C(Nc1cccc(C2Nc3ccc4ccccc4c3C3C=CCC32)c1)c1ccc(F)cc1
InChIKey: ZZIXCHIEESZZDI-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.51, ALogP 7.06, HBA 2, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CCC1CC(NS(=O)(=O)C2CC2)CC1c1ncc2cnc3[nH]ccc3n12
InChIKey: LUPCHAFIKZSOOK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.48, ALogP 2.56, HBA 5, HBD 2, PSA 92.15, QED 0.72
Compound (SMILES): COc1cc(Nc2ncnc(N3CCCc4cc(C)ccc43)n2)cc(OC)c1OC
InChIKey: AQKQATGZIKRZMQ-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 407.47, ALogP 4.03, HBA 8, HBD 1, PSA 81.63, QED 0.66
Compound (SMILES): CCNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: LPILBMJJRGTKOQ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.91, ALogP 3.72, HBA 5, HBD 4, PSA 107.62, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2ccc(F)cc2)n1
InChIKey: IABDKYMGRMDGMM-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.3, ALogP 3.2, HBA 6, HBD 3, PSA 100.03, QED 0.66
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4sncc34)cc2)c1
InChIKey: KHOVFNRAIYTEPO-UHFFFAOYSA-N
Target: PAS domain-containing serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RG2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PASK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.48, ALogP 6.22, HBA 3, HBD 2, PSA 54.02, QED 0.45
Compound (SMILES): CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WFTZMAAMCVPJJT-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.39, ALogP 4.9, HBA 4, HBD 3, PSA 92.35, QED 0.54