lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=[N+]([O-])c1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)[nH]n1
InChIKey: BIRJMHSDSIWFBL-JJJRJKGESA-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 417.45, ALogP 4.08, HBA 8, HBD 2, PSA 114.89, QED 0.21
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1cccc2cccnc12
InChIKey: LDZZALGJYHLYFN-YBFXNURJSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 287.33, ALogP 3.56, HBA 4, HBD 2, PSA 65.96, QED 0.45
Compound (SMILES): CC(/C=N/Nc1nc(C)cc(C)n1)=C\c1ccc(C(C)C)cc1
InChIKey: GXFDALRNTKHYFX-LRTDHGKOSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 308.43, ALogP 4.72, HBA 4, HBD 1, PSA 50.17, QED 0.64
Compound (SMILES): CCc1ccc(S(=O)(=O)/N=C2\C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1
InChIKey: GRBKSRVYRYYYRE-XTCLZLMSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  5877 nM (pChEMBL 5.230999946594238)
Descriptors: MW 432.5, ALogP 4.32, HBA 5, HBD 2, PSA 95.83, QED 0.59
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: LEOJIVLWHAQZDQ-LICLKQGHSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 348.38, ALogP 2.3, HBA 6, HBD 2, PSA 101.93, QED 0.26
Compound (SMILES): CN(c1ccc2[nH]ncc2c1)c1c(NCc2ccc(Cl)cc2Cl)c(=O)c1=O
InChIKey: JEENXNNKWVZLHC-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 401.25, ALogP 3.85, HBA 5, HBD 2, PSA 78.09, QED 0.5
Compound (SMILES): CC/C(C)=N\N=C\c1c(O)n(CC)c2cc(C3=NNC(=O)CC3)ccc12
InChIKey: XYFHRLDFNOKNQV-PXQYURKDSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 353.43, ALogP 3.19, HBA 6, HBD 2, PSA 91.34, QED 0.64
Compound (SMILES): Nc1nccc2scc(-c3ccc(NC(=O)Nc4ccccc4C(F)(F)F)cc3)c12
InChIKey: AAYZTFLAQXDFOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 6.21, HBA 4, HBD 3, PSA 80.04, QED 0.36
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O
InChIKey: ATNOETPPUJCYBV-QDEBKDIKSA-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 284.32, ALogP 1, HBA 7, HBD 3, PSA 93.36, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C(\C)c2ccccn2)cc1OC
InChIKey: RVSZFFNLOBBBAT-WOJGMQOQSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 299.33, ALogP 2.25, HBA 5, HBD 1, PSA 72.81, QED 0.68
Compound (SMILES): CS(=O)(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: CHADTINFLWZSKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 420.93, ALogP 2.95, HBA 6, HBD 3, PSA 112.66, QED 0.55
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3[nH]cc(C4=CCNCC4)c3c2)cc1
InChIKey: GVPOWKVWVGYUKF-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 358.36, ALogP 5.11, HBA 2, HBD 2, PSA 37.05, QED 0.68
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3ccccc3)cc2Cl)C1
InChIKey: QKQYCTJIQVLCOH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 331.8, ALogP 3.44, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: PRJBGDGFYLVJNS-FOKLQQMPSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 358.32, ALogP 4.33, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1
InChIKey: NYWJPDOBBYTDTL-LZYBPNLTSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 302.36, ALogP 2.12, HBA 5, HBD 3, PSA 78.77, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: LVECPYVAIBNSRV-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 469.55, ALogP 6.7, HBA 5, HBD 3, PSA 92.93, QED 0.27
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4ccccc4)c3)nc3sccn23)n1
InChIKey: KEZAHTDTAWUZDU-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 502.6, ALogP 6.82, HBA 7, HBD 2, PSA 84.21, QED 0.26
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2cc[nH]c12
InChIKey: XRLYSOSWDPXXAX-GIJQJNRQSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 324.3, ALogP 2.55, HBA 5, HBD 3, PSA 120.62, QED 0.39
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1
InChIKey: XMDCFXNTELLNKR-FSJBWODESA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 433.42, ALogP 4.07, HBA 8, HBD 1, PSA 128.7, QED 0.27
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: BJQBEJYZFPIBCQ-SAPNQHFASA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID493003]
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 275.42, ALogP 2.99, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCNCC2)c(O)c1
InChIKey: AEYLJTAIDDIOBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ABL1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 277.32, ALogP 0.79, HBA 4, HBD 3, PSA 81.67, QED 0.76
Compound (SMILES): Cc1nnc(-c2cc3c(Oc4ccc(C(F)(F)F)cc4)cncc3s2)o1
InChIKey: IMHKMKWSWHFKTM-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.35, ALogP 5.47, HBA 6, HBD 0, PSA 61.04, QED 0.47
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
InChIKey: YEHCNYAQEBQCCS-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.42, ALogP 2.81, HBA 6, HBD 2, PSA 102.9, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: OWDRQHVEJIYVOI-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 425.94, ALogP 3.9, HBA 3, HBD 4, PSA 73.39, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3[nH]1)c(C)n2C
InChIKey: PHJNKOWGNPGLCE-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 333.4, ALogP 3.82, HBA 5, HBD 2, PSA 67.23, QED 0.44
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ZSLDBYDRXFTYPD-GATIEOLUSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 461.87, ALogP 3.73, HBA 9, HBD 2, PSA 137.36, QED 0.29
Compound (SMILES): Nc1ccc(-c2csc3c(C=Cc4nc5ccccc5[nH]4)cnc(N)c23)cc1
InChIKey: QXRJBJVCBQSLTA-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 383.48, ALogP 5.17, HBA 5, HBD 3, PSA 93.61, QED 0.37
Compound (SMILES): Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIKey: BVAASXBABQMVSH-QLKAYGNNSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 316.11, ALogP 1.65, HBA 8, HBD 2, PSA 124.26, QED 0.38
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)c1C
InChIKey: PWIKZIKRKUUHRB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.86, ALogP 5.51, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C
InChIKey: IGEFMKNAQJPRFA-YBFXNURJSA-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 = 39506.8 nM (pChEMBL 4.400000095367432)
Descriptors: MW 299.37, ALogP 3.57, HBA 5, HBD 1, PSA 55.74, QED 0.63
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-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 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Br)cc2)cnn1-c1ccccc1
InChIKey: XGOAMKIHJBMTBL-KEBDBYFISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.67, ALogP 4.09, HBA 5, HBD 1, PSA 59.28, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1
InChIKey: XOOAAYRIVATZNM-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 = 100 nM (pChEMBL 7)
Descriptors: MW 506.54, ALogP 6.19, HBA 7, HBD 3, PSA 107.09, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1
InChIKey: PECPRCSSCYKLHZ-MTDXEUNCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q2Q167
Assay: PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)]
Measurement: IC50 > 49751 nM (pChEMBL 4.302999973297119)
Descriptors: MW 548.58, ALogP 4.6, HBA 8, HBD 1, PSA 144.35, QED 0.16
Compound (SMILES): O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl
InChIKey: LLKYUKDABCWPOE-SSZFMOIBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 379.29, ALogP 2.93, HBA 5, HBD 0, PSA 68.5, QED 0.57
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: YXLUSRLFRMLITL-VULFUBBASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 442.43, ALogP 4.71, HBA 7, HBD 1, PSA 115.95, QED 0.25
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: SCNLBENVNUGTGE-DEDYPNTBSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.44, ALogP 3.25, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1
InChIKey: DWCBRPLWSSTXRO-PGMHBOJBSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 416.89, ALogP 3.7, HBA 9, HBD 1, PSA 94.29, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3c(Cl)cncc32)cc1
InChIKey: GLMWKEAUVZDGKE-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 368.85, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: XQWSXOBTGZVEHM-DPVRZMGRSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase. (Class of assay: confirmatory) [Related pubchem assays: 1512, 518 ]
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 491.39, ALogP 4.64, HBA 5, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
InChIKey: RGNHKJWHFIPHIM-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 233.27, ALogP 0.77, HBA 5, HBD 1, PSA 57.84, QED 0.83
Compound (SMILES): Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: VUHZDNOPEVGHEO-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 404.46, ALogP 4.17, HBA 6, HBD 4, PSA 122.03, QED 0.41
Compound (SMILES): CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
InChIKey: SHENEEFOURUIBP-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 375.39, ALogP 2.47, HBA 6, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1
InChIKey: KQJKAAYMBDKJCB-SSDVNMTOSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.82, ALogP 3.41, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): C(=Cc1ccc2nccn2n1)c1ccccc1
InChIKey: GIMMCSLNUXYLSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDGFRB
Measurement: Ki > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 221.26, ALogP 2.9, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIKey: XYPSMTZLBJAMNC-KGENOOAVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.5, ALogP 3.24, HBA 4, HBD 3, PSA 59.89, QED 0.4
Compound (SMILES): CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: SELXDFVNFMEQCP-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.39, ALogP 2.54, HBA 5, HBD 2, PSA 80.06, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIKey: JKINYHZVWPTNHP-OQLLNIDSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 280.4, ALogP 1.67, HBA 4, HBD 3, PSA 59.89, QED 0.43
Compound (SMILES): CC(=O)NCC/N=C(\C)c1sc2ccccc2c1O
InChIKey: CMCMWVDGRBJHLE-OQLLNIDSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 276.36, ALogP 2.55, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1
InChIKey: ZXHJBZNJUGTASZ-VULFUBBASA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify Inhibitors of Streptokinase Expression. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1902 (Retest at Dose), 1900 (Counter Screen), 1662 (Primary HTS)]
Measurement: EC50 = 32313 nM (pChEMBL 4.489999771118164)
Descriptors: MW 445.52, ALogP 4.05, HBA 8, HBD 1, PSA 85, QED 0.45
Compound (SMILES): CC(C)NC1=NNC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JVURXNNRGXPWGP-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 268.32, ALogP 1.99, HBA 3, HBD 3, PSA 69.28, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: TYOLLYXXIYYKAX-VXLYETTFSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 343.38, ALogP 2.97, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: UOOZSMNSBYVUGZ-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 492.47, ALogP 5.04, HBA 7, HBD 3, PSA 115.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C
InChIKey: GRSYYSJWKKXZNH-KEBDBYFISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 3, PSA 96.08, QED 0.38
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: FGSVLADZCDNNOC-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: DYGMQSSRLXYBCP-DTQAZKPQSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 278.35, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F
InChIKey: HRBNRYAYRGUGDR-VXLYETTFSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.4, ALogP 3.49, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nccs3)c2c1
InChIKey: DVWFMBFZDOBWAD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 241.28, ALogP 1.94, HBA 6, HBD 1, PSA 80.52, QED 0.71
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: CJKCFLYRDSJZME-VULFUBBASA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.55, ALogP 4.2, HBA 11, HBD 2, PSA 120.6, QED 0.26
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1
InChIKey: ZVWRFVCNQOECJS-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.47, ALogP 1.78, HBA 8, HBD 4, PSA 162.32, QED 0.42
Compound (SMILES): Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12
InChIKey: NNWFDORZRKRZBL-CXUHLZMHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 296.29, ALogP 3.49, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(O)cc1
InChIKey: SMSHEMNTRBQKDX-NTEUORMPSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  10850 nM (pChEMBL 4.965000152587891)
Descriptors: MW 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.32
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O
InChIKey: QVZJKGXVIWDRGT-SRZZPIQSSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 374.4, ALogP 3.28, HBA 8, HBD 2, PSA 97.45, QED 0.41
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: YZHOOLPUTYUPEQ-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 > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.37, ALogP 2.26, HBA 5, HBD 4, PSA 112.9, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1[nH]nc2c1CCC2
InChIKey: RHTNOJVNXRSZGT-NTUHNPAUSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 260.32, ALogP 1.72, HBA 4, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)cc2)s1
InChIKey: MKUHHHLHGUCERV-ZPHPHTNESA-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 360.37, ALogP 2.71, HBA 7, HBD 0, PSA 73.8, QED 0.67
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-RRRSZIBASA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67
Compound (SMILES): CC(C)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)nn12
InChIKey: AKOITYPGORWENQ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 380.36, ALogP 4.1, HBA 7, HBD 0, PSA 73.52, QED 0.47
Compound (SMILES): OCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: BERZRFJWHSXBCR-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 288.74, ALogP 2.68, HBA 4, HBD 3, PSA 73.83, QED 0.65
Compound (SMILES): CC(C)OC1=NNC(=O)C1=Cc1c[nH]c2ccccc12
InChIKey: RRUJKDOVAZSBLK-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 269.3, ALogP 2.42, HBA 3, HBD 2, PSA 66.48, QED 0.82
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: QDMKHRICOLBXIP-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 462.41, ALogP 4.76, HBA 7, HBD 2, PSA 74.49, QED 0.53
Compound (SMILES): Fc1ccc2c(c1)-c1n[nH]cc1CS2
InChIKey: UCEVASZFLAMHAD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 206.25, ALogP 2.82, HBA 2, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccccn1
InChIKey: BSBMFOXNMBUEKA-OQLLNIDSSA-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 = 28117.1 nM (pChEMBL 4.550000190734863)
Descriptors: MW 237.27, ALogP 2.4, HBA 4, HBD 2, PSA 65.96, QED 0.54
Compound (SMILES): OC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: FUMCKNCUEAQHCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): COCCN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: FDBPGAHVEGEARY-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 390.45, ALogP 2.59, HBA 6, HBD 1, PSA 88.93, QED 0.52
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)ccc1F
InChIKey: SJMFZIGFOIPNPE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: BLK
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCn1c(=O)c(=CNc2ccccc2)sc1=C(C#N)C(=O)O
InChIKey: SWLRONFWCBZUSI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.35, ALogP 0.54, HBA 6, HBD 2, PSA 95.12, QED 0.86
Compound (SMILES): CN1CCC(NC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)CC1
InChIKey: RIBBPSYZBQQTQC-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 340.45, ALogP 3.12, HBA 4, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): COc1cccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)c1
InChIKey: GQLWKGVBOIYMTN-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 363.44, ALogP 4.23, HBA 4, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): N#CCOc1ccc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2Br)cc1
InChIKey: MVJMMLFMPWITEJ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 475.33, ALogP 3.28, HBA 8, HBD 3, PSA 143.02, QED 0.47
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(Cl)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: NFKMFNBKEOQNPZ-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 548.05, ALogP 6.07, HBA 10, HBD 2, PSA 126.14, QED 0.22
Compound (SMILES): CC1CCC/C=C/C2CC(O)CC2C(O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-GFGVWQOPSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(Cl)cc1
InChIKey: QATMNAAQTUISJK-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.88, ALogP 4.78, HBA 5, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): CCOC(=O)N/N=C/c1ccc(N(CC)CC)cc1O
InChIKey: KNYPXNKCVVCJLW-XNTDXEJSSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  78510 nM (pChEMBL 4.105000019073486)
Descriptors: MW 279.34, ALogP 2.32, HBA 5, HBD 2, PSA 74.16, QED 0.62
Compound (SMILES): N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccco1
InChIKey: YTKDDTDTKZGUHJ-NCELDCMTSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 411.38, ALogP 2.5, HBA 8, HBD 0, PSA 118.8, QED 0.42
Compound (SMILES): Cc1cc(C)cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: IXUHULLLDDBVHD-LZYBPNLTSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 7116 nM (pChEMBL 5.150000095367432)
Descriptors: MW 317.3, ALogP 2.33, HBA 6, HBD 1, PSA 106.97, QED 0.5
Compound (SMILES): COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccco2)[nH]n1
InChIKey: JHBLCZRYGJRHFA-XLWYYFMFSA-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, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 336.35, ALogP 3.11, HBA 5, HBD 2, PSA 92.51, QED 0.53
Compound (SMILES): Nc1nnc2ccc(-c3ccccc3)cn12
InChIKey: FZRQOLPYIUHEQW-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): Cc1ccc(/C=N/Nc2nc3ccccc3[nH]2)s1
InChIKey: SNPUYHGJFPSNLF-RIYZIHGNSA-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 256.33, ALogP 3.38, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccncc1)c1cc(Cl)ccc1O
InChIKey: OXGJWTBAFKSYOI-HNQUOIGGSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 259.69, ALogP 3.34, HBA 3, HBD 1, PSA 50.19, QED 0.68
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(F)n1
InChIKey: XXSPHNFKLDJDAK-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 313.38, ALogP 3.16, HBA 4, HBD 3, PSA 79.62, QED 0.63
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCC3)n2)cc1
InChIKey: SFWSUWQILPYFEI-LPYMAVHISA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 422.42, ALogP 3.71, HBA 9, HBD 2, PSA 121.47, QED 0.34
Compound (SMILES): CCCCNc1ccc2c3c(cccc13)C(=O)N(CCNCCO)C2=O
InChIKey: ZFMQMTAMXRLLHN-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 355.44, ALogP 2.23, HBA 5, HBD 3, PSA 81.67, QED 0.47
Compound (SMILES): Cc1c(/C=N/NC(=O)c2ccc(O)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1
InChIKey: OJWYATRMXOPJPN-VULFUBBASA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 415.42, ALogP 4.09, HBA 5, HBD 2, PSA 83.17, QED 0.29
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3[nH]2)c1O
InChIKey: GDCCYFMANFPAHA-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 = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 282.3, ALogP 2.72, HBA 5, HBD 3, PSA 82.53, QED 0.51
Compound (SMILES): CCCc1ccc2nccc(NC(=O)Nc3cccc(C(F)(F)F)n3)c2c1
InChIKey: CJJKTILOCMYOOH-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 374.37, ALogP 5.25, HBA 3, HBD 2, PSA 66.91, QED 0.66
Compound (SMILES): Nc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: ACSYKUPGCXYRRO-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.65
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccc3[nH]cnc3c2)c(O)c1
InChIKey: XZOPIDIWGAMWED-SSDVNMTOSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1157 nM (pChEMBL 5.940000057220459)
Descriptors: MW 351.41, ALogP 2.88, HBA 5, HBD 3, PSA 93.61, QED 0.47