lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(=O)[nH]c(-n2[nH]c3c(c2=O)CCCC3)n1
InChIKey: ZIRMOHZKJYUEBC-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 246.27, ALogP 0.44, HBA 4, HBD 2, PSA 83.54, QED 0.77
Compound (SMILES): CCCOc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2)c1
InChIKey: XZZUBMJMGJRIKY-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 378.45, ALogP 5.17, HBA 3, HBD 1, PSA 51.22, QED 0.62
Compound (SMILES): O=C(N/N=C1/C(=O)c2cccc3cccc1c23)c1ccc(Cl)cc1
InChIKey: NFLMKMJDUCVJOE-HEHNFIMWSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 334.76, ALogP 3.82, HBA 3, HBD 1, PSA 58.53, QED 0.72
Compound (SMILES): COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cccc(C(C)=O)c3)cc2)c1
InChIKey: HCARGNZBFXLZHW-BUHFOSPRSA-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 450.52, ALogP 4.51, HBA 6, HBD 2, PSA 101.57, QED 0.37
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3ccc4nccnc4c3N)cc2)c1
InChIKey: OQNPAZRZCXFOBC-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 387.42, ALogP 4.97, HBA 4, HBD 3, PSA 92.93, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1
InChIKey: XUKNYRZCLXJLPS-ZMOGYAJESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 469.91, ALogP 4.98, HBA 6, HBD 3, PSA 129.49, QED 0.2
Compound (SMILES): CCCCNc1n[s+]([O-])nc1Nc1ccc(F)cc1
InChIKey: ZDXCUVXIHVTLEU-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 282.34, ALogP 3.3, HBA 5, HBD 2, PSA 72.9, QED 0.63
Compound (SMILES): C=CCn1c(=O)[nH]c2nc3cc(/N=C/N(C)C)c(C)cc3nc2c1=O
InChIKey: XTHWNIFJCLSQMT-GIJQJNRQSA-N
Target: Regulator of G-protein signaling 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O14924
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore). (Class of assay: confirmatory) [Related pubchem assays: 880 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Red Fluorophore)), 879 (qHTS Assay for Inhibitors of RGS12 GoLoco Motif Activity (Green Fluorophore))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 338.37, ALogP 1.35, HBA 6, HBD 1, PSA 96.24, QED 0.34
Compound (SMILES): CCOC(=O)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIKey: BZDUATOWXATDSF-LPYMAVHISA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 378.38, ALogP 4.19, HBA 7, HBD 0, PSA 90.99, QED 0.47
Compound (SMILES): COc1cc(/C=N/Nc2cccc3cccnc23)cc(OC)c1O
InChIKey: TUZYUBDWZPMAMO-RGVLZGJSSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.35, ALogP 3.4, HBA 6, HBD 2, PSA 75.97, QED 0.56
Compound (SMILES): Cc1cc(C)c2nc(C)cc(N/N=C/c3ccc(O)cc3)c2c1
InChIKey: MDMUKNRLKSHWEN-RGVLZGJSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 305.38, ALogP 4.31, HBA 4, HBD 2, PSA 57.51, QED 0.56
Compound (SMILES): C/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc[nH]1
InChIKey: OBQAXIYHLNHMPE-GSICKLFPSA-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 300.36, ALogP 3.1, HBA 4, HBD 1, PSA 45.44, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2Nc2nnccc21
InChIKey: WKWARMGSTJGPIX-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 212.21, ALogP 1.79, HBA 4, HBD 2, PSA 66.91, QED 0.7
Compound (SMILES): CCOc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)cc1OCC
InChIKey: OVDRODOYHTZPRU-WJDWOHSUSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 383.43, ALogP 2.76, HBA 8, HBD 0, PSA 78.86, QED 0.51
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2ccc(Br)o2)cc1
InChIKey: OLVOAEVHANZTPJ-ZMOGYAJESA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 465.31, ALogP 4.67, HBA 6, HBD 1, PSA 81.65, QED 0.33
Compound (SMILES): Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12
InChIKey: NRSGWEVTVGZDFC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.79, ALogP 4.71, HBA 6, HBD 3, PSA 101.74, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#Cc5cccnc5)cnc(N)c34)cc2)c1
InChIKey: QJIVDCJIPGAKQZ-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 475.58, ALogP 6.29, HBA 5, HBD 3, PSA 92.93, QED 0.27
Compound (SMILES): NC(=O)c1ccc(-c2ccnc(N)n2)cc1N1CCCCC1
InChIKey: WLVIONDQKHZQTJ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.36, ALogP 1.81, HBA 5, HBD 2, PSA 98.13, QED 0.9
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccncc1
InChIKey: VUUFBVKBJGFAJS-NTUHNPAUSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 260.21, ALogP 1.35, HBA 6, HBD 1, PSA 110.63, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=N/Nc2nc(C)cc(C)n2)c(O)c1
InChIKey: MITQZSNDPWMDMX-WOJGMQOQSA-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 = 14017.5 nM (pChEMBL 4.849999904632568)
Descriptors: MW 313.41, ALogP 3.09, HBA 6, HBD 2, PSA 73.64, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2O)c([N+](=O)[O-])c1
InChIKey: SEGFKUBWJSDYPU-GIDUJCDVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 7924.5 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.33, ALogP 0.8, HBA 9, HBD 5, PSA 188.38, QED 0.22
Compound (SMILES): O=C(N/N=C/c1ccc2ncccc2c1)c1ccco1
InChIKey: OXACACLWLYJYDT-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 265.27, ALogP 2.59, HBA 4, HBD 1, PSA 67.49, QED 0.58
Compound (SMILES): CN1CCN(/N=C/c2nc(-c3cccc([N+](=O)[O-])c3)n3ccccc23)CC1
InChIKey: FINGJGIIYWMEBV-XSFVSMFZSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12559.4 nM (pChEMBL 4.900000095367432)
Descriptors: MW 364.41, ALogP 2.49, HBA 7, HBD 0, PSA 79.28, QED 0.4
Compound (SMILES): O=C(Nc1cccc(N2CCOCC2)n1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: MJCKUHBSAUHVJE-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.39, ALogP 4.13, HBA 5, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1
InChIKey: NSHLUNUGZXJUID-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 462.55, ALogP 4.99, HBA 5, HBD 3, PSA 107.02, QED 0.22
Compound (SMILES): Clc1ccccc1-c1nc(N/N=C/c2cccnc2)c2ccccc2n1
InChIKey: UCFKGBBTFVHXEQ-YDZHTSKRSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 359.82, ALogP 4.79, HBA 5, HBD 1, PSA 63.06, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: IZAVTOABECKIDH-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 327.39, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.59
Compound (SMILES): Oc1ccccc1/C=N/NC(=S)NC1CC2C=CC1C2
InChIKey: AAIIZTWLPBIJGA-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.39, ALogP 2.15, HBA 3, HBD 3, PSA 56.65, QED 0.35
Compound (SMILES): O=c1c2c([nH]c3cc(-c4ccco4)nn13)CSC2
InChIKey: GZLYXMXZXUBGPD-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 259.29, ALogP 2.03, HBA 5, HBD 1, PSA 63.3, QED 0.73
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccccc3)cc12
InChIKey: XSDJOIOVIMPMHD-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 366.43, ALogP 4.12, HBA 5, HBD 2, PSA 85.41, QED 0.5
Compound (SMILES): CN1CCCC1COc1cncc(CCc2ccccc2)c1
InChIKey: YKDUCUOEQZDTMD-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 296.41, ALogP 3.34, HBA 3, HBD 0, PSA 25.36, QED 0.82
Compound (SMILES): O=C(N/N=C(\c1ccccc1)c1ccccn1)c1ccccc1Cl
InChIKey: CZUSCKWTXPKQFZ-RELWKKBWSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 335.79, ALogP 3.92, HBA 3, HBD 1, PSA 54.35, QED 0.58
Compound (SMILES): COc1cc(OC)c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]c2c1
InChIKey: QJWYEFHYQOOGHV-KEBDBYFISA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.38, ALogP 2.66, HBA 6, HBD 3, PSA 105.17, QED 0.46
Compound (SMILES): Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4ccc(OC(F)F)cc4)cc3)c12
InChIKey: VCFDMLBPASGZTP-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 = 10 nM (pChEMBL 8)
Descriptors: MW 536.56, ALogP 5.65, HBA 8, HBD 4, PSA 127.32, QED 0.2
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(NC(=O)CC)c3c2)cc1
InChIKey: OEKYVFZKBRIDJO-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 386.48, ALogP 3.73, HBA 4, HBD 3, PSA 103.95, QED 0.58
Compound (SMILES): O=C1/C(=N\c2ccc(O)cc2)C=C(O)c2ccccc21
InChIKey: IVACPRKQWLVKLQ-VKAVYKQESA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 265.27, ALogP 3.26, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): C#Cc1cc2c(cc1OC)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2
InChIKey: WOTLXQZLXOXMFD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 312.33, ALogP 2.9, HBA 4, HBD 1, PSA 74.59, QED 0.58
Compound (SMILES): NCCCOc1cncc(C=Cc2ccncc2)c1
InChIKey: KVYKDXMRLMPSGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.32, ALogP 2.37, HBA 4, HBD 1, PSA 61.03, QED 0.8
Compound (SMILES): CCN(CC)CCCNc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)n1
InChIKey: HDIIEJQPCDNNML-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FRK
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 366.47, ALogP 2.87, HBA 5, HBD 3, PSA 99.93, QED 0.51
Compound (SMILES): NCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: XNWKXXIGSPPPBH-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.75, ALogP 2.65, HBA 4, HBD 3, PSA 79.62, QED 0.64
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12
InChIKey: SRONQUHCRFZABC-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 383.43, ALogP 4.98, HBA 4, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
InChIKey: CDRPUGZCRXZLFL-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 = 100 nM (pChEMBL 7)
Descriptors: MW 244.25, ALogP 2.68, HBA 4, HBD 4, PSA 80.92, QED 0.48
Compound (SMILES): Cc1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1[N+](=O)[O-]
InChIKey: RLFLRGASSZBQCT-UDWIEESQSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 380.43, ALogP 4.48, HBA 5, HBD 2, PSA 92.7, QED 0.29
Compound (SMILES): COc1c(-c2nc3ccccc3[nH]2)c(O)cc2oc(C)cc(=O)c12
InChIKey: QVNZKVACBBTKSL-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 322.32, ALogP 3.36, HBA 5, HBD 2, PSA 88.35, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1
InChIKey: OIDZQWOKVFYZSD-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 332.41, ALogP 2.47, HBA 5, HBD 1, PSA 90.12, QED 0.8
Compound (SMILES): Nc1cc2nc(-c3ccccc3)cn2cn1
InChIKey: TVMNBJGPUXIPFT-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1cccc(O)c1
InChIKey: FVOULDWNCQZOCW-WUXMJOGZSA-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 = 13497 nM (pChEMBL 4.869999885559082)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CC(=O)n1ncc2cc(N)ccc21
InChIKey: ZDDSNBRCOKAKNO-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 175.19, ALogP 1.28, HBA 4, HBD 1, PSA 60.91, QED 0.61
Compound (SMILES): CCCCC#Cc1ccc(CN2CC(C(=O)O)C2)cc1
InChIKey: OHRHYISISMGRCN-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 271.36, ALogP 2.74, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: CPRAGQJXBLMUEL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His-tagged human p110alpha expressed in Sf9 cells co-expressing p85alpha regulatory subunit using phosphatidylinositol substrate and [gamma-33P]-ATP by basic thin layer chromatography technique based lipid kinase assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.45, ALogP 3.01, HBA 6, HBD 1, PSA 58.87, QED 0.77
Compound (SMILES): C=CCOc1c(OC)cc(/C=N/Nc2cccc(C(=O)O)c2)c(Br)c1Br
InChIKey: GCYQPDDPCSUMOY-UFFVCSGVSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 484.14, ALogP 4.93, HBA 5, HBD 2, PSA 80.15, QED 0.32
Compound (SMILES): O=C(Nc1ccc2cn[nH]c2c1)c1ccc(Cl)cc1
InChIKey: JXINXBYTGKRURK-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 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccc(OC)c(OC)c4)nn3c2=O)c2ccccc21
InChIKey: KALPRWNQUZFSTA-MRCUWXFGSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 488.53, ALogP 1.57, HBA 9, HBD 0, PSA 103.1, QED 0.38
Compound (SMILES): Cc1ccsc1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: JYXBPKCFOJNZEJ-VCHYOVAHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 77200 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.48, ALogP 3.88, HBA 7, HBD 2, PSA 71.75, QED 0.43
Compound (SMILES): COc1cncc(C=Cc2ccncc2)c1
InChIKey: UPWCZNHPRXLPCZ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 212.25, ALogP 2.66, HBA 3, HBD 0, PSA 35.01, QED 0.78
Compound (SMILES): CCN(C)c1ccc(/C=N\n2nnnc2N)cc1
InChIKey: LBMZEIPRUNRSFQ-JYRVWZFOSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 245.29, ALogP 0.59, HBA 7, HBD 1, PSA 85.22, QED 0.8
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(NC(=O)c3csc4ncnc(N)c34)cc2)cc1
InChIKey: NZVDDFRUBIEKLV-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 418.48, ALogP 4.48, HBA 6, HBD 4, PSA 122.03, QED 0.39
Compound (SMILES): NC(=O)c1cnn2c(-c3ccccc3)ccnc12
InChIKey: NIEIVFHQPZKLEN-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 238.25, ALogP 1.5, HBA 4, HBD 1, PSA 73.28, QED 0.73
Compound (SMILES): CC(=O)N1CCN(C2CCC(n3nc(-c4ccc(NC(=O)c5cc6ccccc6n5C)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: GXJSLIOOPZRPEV-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 591.72, ALogP 4.47, HBA 9, HBD 2, PSA 127.2, QED 0.31
Compound (SMILES): O=C(O)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccccc3)CC2)cc1
InChIKey: JKGHEBZJPBMGTF-NGQWCWHYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 4435.26 nM (pChEMBL 5.349999904632568)
Descriptors: MW 403.48, ALogP 4.25, HBA 5, HBD 2, PSA 74.16, QED 0.56