lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O
InChIKey: IWDXXTGTBGEVLM-KPSZGOFPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 385.28, ALogP 3.22, HBA 5, HBD 4, PSA 89.77, QED 0.37
Compound (SMILES): Nc1nnc2cccc(Cl)n12
InChIKey: IHZHBWVYQLECGM-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 168.59, ALogP 0.96, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): O=c1[nH]c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3
InChIKey: HMKKDSBJGMESJD-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 323.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)cccc12
InChIKey: RQJIDUOCLNMUHR-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 350.28, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: RPDVCUCXMGWTFA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 444.39, ALogP 5.02, HBA 5, HBD 3, PSA 97.86, QED 0.39
Compound (SMILES): COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
InChIKey: ILUGAYBMBIJXHC-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 589.73, ALogP 6.51, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): Cl.O=C(O)c1ccccc1N/N=C\c1ccnc2ccccc12
InChIKey: WCBGRMQTJFLNBL-XHFAFUTOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: NEWSIJKERMBALI-GCHCWRHXSA-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 = 5729 nM (pChEMBL 5.239999771118164)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): COC(=O)c1cc(=O)n(-c2ccc(F)cc2)/c(=N/c2ccc(F)cc2)s1
InChIKey: GBVALLVLDYCKRT-UZYVYHOESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.37, ALogP 3.2, HBA 6, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nonc2C)cc1
InChIKey: ZBBUFTYNLFVNRD-NTUHNPAUSA-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 = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 260.25, ALogP 1.15, HBA 6, HBD 1, PSA 89.61, QED 0.66
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: QXXQYGGGPMJCFG-SFQUDFHCSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 322.43, ALogP 0.97, HBA 5, HBD 2, PSA 58.12, QED 0.35
Compound (SMILES): Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1
InChIKey: PGCCBECMXDQXGR-FSJBWODESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 396.83, ALogP 5.31, HBA 5, HBD 2, PSA 95.96, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC1O
InChIKey: IYXQRCXQQWUFQV-FCXRPNKRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: GLEPTLUYSWJKQZ-GZTJUZNOSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 315.33, ALogP 3.54, HBA 6, HBD 2, PSA 96.99, QED 0.46
Compound (SMILES): COc1cccc(/C=N/Nc2cc(-n3nc(C)cc3-c3ccccc3)ncn2)c1O
InChIKey: GEDOTHCIFYYXNL-DHRITJCHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 1454, 995 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 400.44, ALogP 3.8, HBA 8, HBD 2, PSA 97.45, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(-c3ccccc3)n[nH]c2s1
InChIKey: WVFWTUJEHMVUBG-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 367.86, ALogP 4.87, HBA 3, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c(OC)c1
InChIKey: OTKMWGHZDAZYAF-YVLHZVERSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 21499 nM (pChEMBL 4.670000076293945)
Descriptors: MW 395.44, ALogP 2.39, HBA 8, HBD 0, PSA 74.95, QED 0.52
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1cccc2cccnc12
InChIKey: COYPDXNNYJBJFE-LPYMAVHISA-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 = 3950.7 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.36, ALogP 4.54, HBA 4, HBD 2, PSA 57.51, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C)c5)cnc(N)c34)cc2)c1
InChIKey: MCCCQFAOMZMZKE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 454.56, ALogP 5.9, HBA 6, HBD 3, PSA 97.86, QED 0.31
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1
InChIKey: FLKOSYUFXVTPTM-UVHMKAGCSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.86, ALogP 5.96, HBA 5, HBD 2, PSA 105.04, QED 0.25
Compound (SMILES): Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1
InChIKey: CJUJLGFTKBBDMG-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit PRKX (SINGLE PROTEIN), Homo sapiens
UniProt: P51817
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKX
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 406.34, ALogP 4.55, HBA 3, HBD 3, PSA 86.88, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2c(C(N)=O)sc3ccc(Cl)c(Cl)c23)cc1
InChIKey: XBDWKVLCDCUNHH-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 379.27, ALogP 4.87, HBA 3, HBD 2, PSA 72.19, QED 0.68
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C/c2ccccn2)cc1OC
InChIKey: QFGCKIFQWCXHIM-ZVHZXABRSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.43, ALogP 3.12, HBA 6, HBD 2, PSA 101.91, QED 0.47
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1
InChIKey: ZLIKBJDOAKQJLS-PAKBQEMXSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2549 (qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.31, ALogP 2.78, HBA 4, HBD 1, PSA 63.83, QED 0.66
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccccc1OC
InChIKey: DXKUQWIDSXPJGS-RMLRFSFXSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 498.5, ALogP 3.22, HBA 9, HBD 0, PSA 117.4, QED 0.26
Compound (SMILES): Cc1ccc(-c2cc3nc(Br)cnc3[nH]2)cc1
InChIKey: SHZPFCZPWGVEED-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.15, ALogP 3.7, HBA 2, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(O)CO)c5)cnc(N)c34)cc2)cc1
InChIKey: BRTHUECZMVKNMQ-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 530.61, ALogP 4.41, HBA 9, HBD 5, PSA 147.55, QED 0.2
Compound (SMILES): Cc1nnc(N/N=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)n1N
InChIKey: AHDDCMOGLYOSKM-PXNMLYILSA-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 327.3, ALogP 1.91, HBA 9, HBD 2, PSA 137.4, QED 0.32
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc2ccccc2s1
InChIKey: ZRMZMTYKLUGUOI-RIYZIHGNSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.39, ALogP 4.11, HBA 5, HBD 1, PSA 37.28, QED 0.58
Compound (SMILES): Cc1cccc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1
InChIKey: HSKAZIJJKRAJAV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.5, ALogP 3.08, HBA 8, HBD 1, PSA 84.76, QED 0.44
Compound (SMILES): COc1cc(Br)cc(/C=N/NC(=O)C(C)n2cc([N+](=O)[O-])c(OC)n2)c1O
InChIKey: LNYRXTMMCOETEA-UBKPWBPPSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 442.23, ALogP 1.99, HBA 9, HBD 2, PSA 141.11, QED 0.38
Compound (SMILES): Nc1n[nH]c2c(OCCCn3cccc3)ccc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)c12
InChIKey: GSYNTOXSBKQRAW-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 500.99, ALogP 6.38, HBA 5, HBD 4, PSA 109.99, QED 0.19
Compound (SMILES): CC(=O)c1sc(N/N=C\c2ccccc2O)nc1C
InChIKey: BQWRFFPRJSNFCX-AUWJEWJLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 275.33, ALogP 2.81, HBA 6, HBD 2, PSA 74.58, QED 0.51
Compound (SMILES): CC(C)Cn1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21
InChIKey: VLEFVPMCVJDTHZ-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 405.5, ALogP 5.46, HBA 6, HBD 1, PSA 61.14, QED 0.43
Compound (SMILES): COc1ccc(/C=N/Nc2nccnc2Cl)c(OC)c1
InChIKey: PZQNZFSGOVVLKX-CAOOACKPSA-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 = 6548 nM (pChEMBL 5.179999828338623)
Descriptors: MW 292.73, ALogP 2.59, HBA 6, HBD 1, PSA 68.63, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1
InChIKey: PIUUJWICZDNLGV-KAXIZBKFSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 413.52, ALogP 4.39, HBA 7, HBD 1, PSA 65.37, QED 0.75
Compound (SMILES): Cc1c(C(=O)N/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc(N)c1C#N
InChIKey: COXAYYYYHKFAMH-ZVBGSRNCSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 395.4, ALogP 3.44, HBA 8, HBD 2, PSA 147.55, QED 0.38
Compound (SMILES): Cc1n[nH]c2ncc(C#N)c(-c3ccccc3)c12
InChIKey: BTHLNBWTKKAULX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 234.26, ALogP 2.81, HBA 3, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)c1
InChIKey: KWRXWPRFIUJQBP-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4ccccc4F)cc3)c12
InChIKey: CNTCGRJDUJEUDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 444.49, ALogP 6.59, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC4(O)CC4)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: FFQQZBOORWKWDZ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 408.41, ALogP 3.38, HBA 7, HBD 2, PSA 88.23, QED 0.53
Compound (SMILES): CN(C)CC(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: FLHJZUQGFPJXRD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.44, ALogP 2.37, HBA 6, HBD 2, PSA 91.73, QED 0.54
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: FUPRLICYSOIIGG-AWQFTUOYSA-N
Target: Nuclear receptor coactivator 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Q9
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Steroid Receptor Coactivator 3 (SRC3; NCOA3). (Class of assay: confirmatory) 
Measurement: IC50 = 2091 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.28, ALogP 5.14, HBA 5, HBD 1, PSA 68.51, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1ccc(Cl)cc1Cl
InChIKey: RKUKAACYUCUJEE-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Oc1sc(/C=N/c2ccccc2)c2ccccc12
InChIKey: MCBTWKHMXCLBPH-MHWRWJLKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.33, ALogP 4.36, HBA 3, HBD 1, PSA 32.59, QED 0.68
Compound (SMILES): COc1cc(/C=N/Nc2nc3ccccc3s2)cc([N+](=O)[O-])c1O
InChIKey: KSZAFFRWOCWNFB-LZYBPNLTSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.35, ALogP 3.36, HBA 8, HBD 2, PSA 109.88, QED 0.42
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2cccc(Cl)c2)c1O
InChIKey: YFJGFVLHZQRZCR-CNHKJKLMSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.83, ALogP 2.56, HBA 5, HBD 4, PSA 89.77, QED 0.38
Compound (SMILES): CN(C)C1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: VVEGARMQKNYDID-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 370.89, ALogP 3.96, HBA 5, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N\c1nc[nH]n1
InChIKey: QGSGCSJGERQTDB-KCVFQHSDSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.48, ALogP 3.19, HBA 7, HBD 1, PSA 77.48, QED 0.83
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cc(-c2cccs2)nc2ccccc12
InChIKey: JZKBELWWAKACNN-FYJGNVAPSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.44, ALogP 4.07, HBA 5, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): CC1CCC/C(=N/Nc2nc3ccccc3s2)C1
InChIKey: JJGOYBMRUHKVKA-WJDWOHSUSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 259.38, ALogP 4.27, HBA 4, HBD 1, PSA 37.28, QED 0.82
Compound (SMILES): C/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2ccccc2o1
InChIKey: VZBRRSSPXOLQTH-LPYMAVHISA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.37, ALogP 4.45, HBA 4, HBD 2, PSA 74.83, QED 0.43
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4cccc(OC(F)(F)F)c4)c3)cc12
InChIKey: VXYDJXMHISGSDA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.44, ALogP 4.78, HBA 5, HBD 2, PSA 86.05, QED 0.43
Compound (SMILES): COc1cccc(C(C)NC(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c1
InChIKey: XSRHBCYNCKAFKS-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 376.46, ALogP 4.13, HBA 3, HBD 2, PSA 70.25, QED 0.72
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1
InChIKey: ZHTVWJDQZBBZHV-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.62, ALogP 5.84, HBA 6, HBD 1, PSA 69.2, QED 0.39
Compound (SMILES): Fc1cccc(/C=N/Nc2[nH]cnc3ncnc2-3)c1
InChIKey: CGTJZXDMSBUDQY-BLLMUTORSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 10061 nM (pChEMBL 5)
Descriptors: MW 256.24, ALogP 1.89, HBA 5, HBD 2, PSA 78.85, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCN)cnc(N)c34)cc2)c1
InChIKey: SFPWNTQWFFNJIH-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 427.53, ALogP 4.81, HBA 5, HBD 4, PSA 106.06, QED 0.35
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-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 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: KBDRSPRFXNCQAM-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 369.35, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): c1ccc2c(c1)nnn2Cc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: SODGZPDNROVASD-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 316.33, ALogP 1.94, HBA 7, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): C(=Cc1cncc(OC2CCNC2)c1)c1ccncc1
InChIKey: BEJGILHFZNTYCX-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 267.33, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: HZNIIVLXLZHRBE-AUEPDCJTSA-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 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 474.04, ALogP 5.21, HBA 7, HBD 2, PSA 83.03, QED 0.21
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1c1ncc2cnc3[nH]ccc3n12
InChIKey: FHIVNWJIENRJBH-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LRRK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.37, ALogP 2.08, HBA 5, HBD 1, PSA 90.08, QED 0.78
Compound (SMILES): COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC
InChIKey: FTIJOYTWXHTOBT-FCQUAONHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Antagonists of the DOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID2133]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 398.53, ALogP 4.63, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(F)cc1
InChIKey: XZONYYFHQICDAM-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: YBAIWUIPYQTZEG-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 332.36, ALogP 3.67, HBA 5, HBD 3, PSA 85.41, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=N/N=C(N)N)c(O)c1
InChIKey: CUTOJOYRQDEGLS-OVCLIPMQSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 249.32, ALogP 0.85, HBA 4, HBD 3, PSA 100.23, QED 0.41
Compound (SMILES): NCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1
InChIKey: FUSGHFKTWQRWPV-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 477.55, ALogP 2.47, HBA 6, HBD 4, PSA 147.04, QED 0.29
Compound (SMILES): COc1cccc(NC(=S)N/N=C2\CC3CCC2(C)C3(C)C)c1
InChIKey: UHLHPOAKYMBUPI-HMMYKYKNSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 331.49, ALogP 4.18, HBA 3, HBD 2, PSA 45.65, QED 0.64
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(/N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: JWNVEWPCHLOLHW-KDHSSDPGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.56, ALogP 3.22, HBA 7, HBD 2, PSA 128.66, QED 0.27
Compound (SMILES): CC(C)Cc1cc(-c2ccc3[nH]nc(N)c3c2)on1
InChIKey: FQEODTMNWMDUMD-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 256.31, ALogP 3, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: ARIPLIRHYNVNGN-KEBDBYFISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 359.22, ALogP 3.99, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: DZGATJHVQUFYSK-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 442.52, ALogP 4.81, HBA 6, HBD 2, PSA 79.63, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1O
InChIKey: BTFZMLMPBYKRGU-CXUHLZMHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.37, ALogP 2.63, HBA 6, HBD 3, PSA 109.02, QED 0.33
Compound (SMILES): Cc1cc(OCc2cccc(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: LKCNOGUUCKOMBY-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 379.38, ALogP 4.11, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: CQBBMNXXVMOFCA-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 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.49, ALogP 6.59, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): NC(COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: GWJHMRBQEUHFOC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(OC)c21
InChIKey: DTRVITGVFDLNCO-VLGSPTGOSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 407.31, ALogP 3.91, HBA 5, HBD 0, PSA 43.59, QED 0.62
Compound (SMILES): O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1
InChIKey: ZYAXDDUXUKIJMB-JXTNESPGSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.78, ALogP 3.74, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ADMFLILDQJSEIK-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccncc3)cc2)cc1
InChIKey: NEQNWYSPLFAEHL-MFKUBSTISA-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  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 388.43, ALogP 3.5, HBA 5, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIKey: WYBRFXSHAXWYIZ-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 325.39, ALogP 4.06, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: FPQHXFMYXQZPSV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 411.91, ALogP 3.59, HBA 3, HBD 4, PSA 73.39, QED 0.39
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccs1
InChIKey: WLRVTYYDAFGCHA-RIYZIHGNSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q79MP6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of IMP-1metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 340.39, ALogP 2.14, HBA 7, HBD 2, PSA 127.69, QED 0.49
Compound (SMILES): Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1
InChIKey: KVPPODXULKMOJI-TVDLNIMFSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 427.49, ALogP 2.94, HBA 6, HBD 1, PSA 88.03, QED 0.54
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O
InChIKey: IWDXXTGTBGEVLM-KPSZGOFPSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 385.28, ALogP 3.22, HBA 5, HBD 4, PSA 89.77, QED 0.37
Compound (SMILES): O=c1[nH]c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3
InChIKey: HMKKDSBJGMESJD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 323.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)cccc12
InChIKey: RQJIDUOCLNMUHR-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 350.28, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: RPDVCUCXMGWTFA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 444.39, ALogP 5.02, HBA 5, HBD 3, PSA 97.86, QED 0.39
Compound (SMILES): COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
InChIKey: ILUGAYBMBIJXHC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 589.73, ALogP 6.51, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): Cl.O=C(O)c1ccccc1N/N=C\c1ccnc2ccccc12
InChIKey: WCBGRMQTJFLNBL-XHFAFUTOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): COC(=O)c1cc(=O)n(-c2ccc(F)cc2)/c(=N/c2ccc(F)cc2)s1
InChIKey: GBVALLVLDYCKRT-UZYVYHOESA-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 = 8185 nM (pChEMBL 5.090000152587891)
Descriptors: MW 374.37, ALogP 3.2, HBA 6, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nonc2C)cc1
InChIKey: ZBBUFTYNLFVNRD-NTUHNPAUSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 260.25, ALogP 1.15, HBA 6, HBD 1, PSA 89.61, QED 0.66
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: QXXQYGGGPMJCFG-SFQUDFHCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.43, ALogP 0.97, HBA 5, HBD 2, PSA 58.12, QED 0.35
Compound (SMILES): Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1
InChIKey: PGCCBECMXDQXGR-FSJBWODESA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 396.83, ALogP 5.31, HBA 5, HBD 2, PSA 95.96, QED 0.35
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC1O
InChIKey: IYXQRCXQQWUFQV-FCXRPNKRSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1945 nM (pChEMBL 5.710000038146973)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: GLEPTLUYSWJKQZ-GZTJUZNOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 315.33, ALogP 3.54, HBA 6, HBD 2, PSA 96.99, QED 0.46
Compound (SMILES): COc1cccc(/C=N/Nc2cc(-n3nc(C)cc3-c3ccccc3)ncn2)c1O
InChIKey: GEDOTHCIFYYXNL-DHRITJCHSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 3.8, HBA 8, HBD 2, PSA 97.45, QED 0.38
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(-c3ccccc3)n[nH]c2s1
InChIKey: WVFWTUJEHMVUBG-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 367.86, ALogP 4.87, HBA 3, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c(OC)c1
InChIKey: OTKMWGHZDAZYAF-YVLHZVERSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 722.86 nM (pChEMBL 6.139999866485596)
Descriptors: MW 395.44, ALogP 2.39, HBA 8, HBD 0, PSA 74.95, QED 0.52