lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN1Cc2c(/C=C/c3ccccc3)nc3ccc(OC)cc3c2N(c2cccc(Cl)c2)C1
InChIKey: JQJPIQDBZBRUTN-WYMLVPIESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 455.99, ALogP 7, HBA 4, HBD 0, PSA 28.6, QED 0.32
Compound (SMILES): Cc1ccc(CN2CCN(/N=C/C(Br)=C\c3ccccc3)CC2)cc1
InChIKey: DVVNCGSTTLCXHD-OIYSJFPPSA-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 398.35, ALogP 4.53, HBA 3, HBD 0, PSA 18.84, QED 0.69
Compound (SMILES): NC1CCCCC1Nc1nccc(Nc2ccccc2C(=O)O)n1
InChIKey: KOVKHYZLBGIDNN-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 327.39, ALogP 2.6, HBA 6, HBD 4, PSA 113.16, QED 0.67
Compound (SMILES): CNC(=S)N/N=C/c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: DJWJKGVSCQVWJU-LZYBPNLTSA-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 303.34, ALogP 2.07, HBA 4, HBD 3, PSA 86.86, QED 0.46
Compound (SMILES): COCC#Cc1cccc2c1Cc1c(-c3cccs3)n[nH]c1-2
InChIKey: LDHYCINFJPCBRY-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.39, ALogP 3.71, HBA 3, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): CCOc1ccc(N/N=C2\C(=O)Nn3c2nc2c(c3=O)CCCC2)cc1
InChIKey: YUEWLNJMCQFPCN-QNGOZBTKSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 353.38, ALogP 1.42, HBA 7, HBD 2, PSA 97.61, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc([N+](=O)[O-])c3O)c(=O)n2C1c1ccc(OC)cc1OC
InChIKey: NXYWNTLNDQUJIS-YBFXNURJSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 525.54, ALogP 2.43, HBA 11, HBD 1, PSA 142.49, QED 0.28
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3cccc(NCCN4CCCC4)n3)nc12
InChIKey: MEEDWVBLFZVSIA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 350.43, ALogP 2.23, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): CC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QRUJUBAZSXGARF-YPKPFQOOSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 305.32, ALogP 1.79, HBA 6, HBD 0, PSA 94.57, QED 0.49
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(CO)ccc4F)cc3)c12
InChIKey: AYJBHLUSGLQYDG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.41, ALogP 4.09, HBA 4, HBD 5, PSA 116.06, QED 0.36
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1
InChIKey: RHHKQOLQAYBWPZ-BYNJWEBRSA-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 = 14091.9 nM (pChEMBL 4.849999904632568)
Descriptors: MW 483.48, ALogP 2.91, HBA 9, HBD 0, PSA 121.06, QED 0.28
Compound (SMILES): O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)c1O
InChIKey: TTZKUJBTFDDKQH-UFFVCSGVSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 534.4, ALogP 2.95, HBA 8, HBD 3, PSA 146.4, QED 0.22
Compound (SMILES): COc1ccc(C(=O)O/N=C(/C)c2cccs2)cc1
InChIKey: RQJOPQQZOPXDDI-GDNBJRDFSA-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 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 275.33, ALogP 3.34, HBA 5, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1N/C=C1\CCCCC1=O
InChIKey: ZBPPIUXRLFSMMW-PKNBQFBNSA-N
Target: Endoribonuclease toxin MazF (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AE70
Assay: PUBCHEM_BIOASSAY: Dose response confirmation uHTS hits for MazEF TA System activators via a fluorescence-based single-stranded RNase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504720, AID504743]
Measurement: EC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 260.29, ALogP 3.34, HBA 4, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1O
InChIKey: YZBWBTQCFVSRHZ-NGYBGAFCSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 297.24, ALogP 2.96, HBA 5, HBD 3, PSA 77.74, QED 0.46
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc[nH]1
InChIKey: ZMIAMADGCOUQBT-REZTVBANSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  22365 nM (pChEMBL 4.650000095367432)
Descriptors: MW 312.16, ALogP 2.85, HBA 3, HBD 2, PSA 66.48, QED 0.66
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(O)c3)c(=O)n2C1c1cccs1
InChIKey: PQILMIYQAQZTME-HKWRFOASSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 488.59, ALogP 3.7, HBA 8, HBD 1, PSA 80.89, QED 0.43
Compound (SMILES): Cc1ccnc(Nc2cc(C)nc(-c3ccccc3)n2)c1
InChIKey: IPTSYCYNQJITNJ-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.34, ALogP 3.9, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3cccc(F)c3F)cc12
InChIKey: YWITWZUKNXWOSD-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 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1
InChIKey: TWIPWLJATQLORT-GZTJUZNOSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 282.13, ALogP 3.26, HBA 4, HBD 1, PSA 65.25, QED 0.68
Compound (SMILES): CN(C)c1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1
InChIKey: ADDQXEDWJOPRKR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LCK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 324.38, ALogP 2.51, HBA 4, HBD 3, PSA 73.47, QED 0.81
Compound (SMILES): O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1O
InChIKey: SBIOFJMATGJHSN-YBFXNURJSA-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 = 4327 nM (pChEMBL 5.360000133514404)
Descriptors: MW 390.24, ALogP 3.02, HBA 4, HBD 3, PSA 90.79, QED 0.52
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4c3c(N)nn4C)cc2)c1
InChIKey: GDEJPGKNPRJNGE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.43, ALogP 4.91, HBA 4, HBD 3, PSA 84.97, QED 0.47
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1F)C(C#N)=C(N)O2
InChIKey: VCYNMKHKCLKODE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7KZI7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK2
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 270.27, ALogP 2.08, HBA 4, HBD 2, PSA 87.72, QED 0.83
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(CCOc4ccc(N5CCOCC5)cc4)cc2NC3=O)ccc1CC#N
InChIKey: SAKSWJGBCYLXHW-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 560.65, ALogP 6.2, HBA 7, HBD 2, PSA 95.85, QED 0.27
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc(-c2ccccc2)cc1
InChIKey: ZXNLASQMBWLSGV-DEDYPNTBSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 304.35, ALogP 4.02, HBA 3, HBD 1, PSA 54.6, QED 0.58
Compound (SMILES): NC(Cc1cccc2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: WZSVRUCBLPTNFX-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 394.48, ALogP 4.31, HBA 4, HBD 2, PSA 80.9, QED 0.51
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)c1O
InChIKey: PNECWIPEXQYNEW-ZMOGYAJESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.44, ALogP 3.63, HBA 7, HBD 3, PSA 143.16, QED 0.29
Compound (SMILES): CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccc1
InChIKey: VXKKMMKQCRPJRL-XDHOZWIPSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.32, ALogP 4.02, HBA 5, HBD 0, PSA 64.69, QED 0.54
Compound (SMILES): COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1
InChIKey: YBFDJQJJPQZLMR-LICLKQGHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.39, ALogP 2.53, HBA 7, HBD 2, PSA 122.93, QED 0.42
Compound (SMILES): CN(C)c1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1
InChIKey: DSPHSNAKFZMIGD-CPNJWEJPSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Salmonella choleraesuis (strain SC-B67)
UniProt: Q5J463
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput counterscreen to identify inhibitors of TEM-1 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 6945 nM (pChEMBL 5.159999847412109)
Descriptors: MW 372.45, ALogP 1.53, HBA 6, HBD 1, PSA 85.57, QED 0.64
Compound (SMILES): NC(=S)N/N=C\c1c(OCc2ccccc2Cl)ccc2ccccc12
InChIKey: FDESLNIKQJPPOE-JJFYIABZSA-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 369.88, ALogP 4.24, HBA 3, HBD 2, PSA 59.64, QED 0.4
Compound (SMILES): COc1cc(/C=N/NC(=O)Cn2nc([N+](=O)[O-])cc2C)cc(Br)c1OCc1ccccc1
InChIKey: UCGQTTSVVUDCPI-FOKLQQMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 502.33, ALogP 3.6, HBA 8, HBD 1, PSA 120.88, QED 0.27
Compound (SMILES): CC1=CC(C)(C)N2C(=O)/C(=N/c3ccc(O)cc3)c3cccc1c32
InChIKey: UTGYZGNKOLFHAP-HEHNFIMWSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.38, ALogP 4.06, HBA 3, HBD 1, PSA 52.9, QED 0.86
Compound (SMILES): COCCN(CCOC)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: MNEBTNXXCJJUOW-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 360.85, ALogP 3.38, HBA 5, HBD 1, PSA 63.27, QED 0.62
Compound (SMILES): Oc1ccc(Br)cc1/C=N/c1ccc2[nH]ncc2c1
InChIKey: YBEANOOHIPUWEE-FRKPEAEDSA-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 316.16, ALogP 3.78, HBA 3, HBD 2, PSA 61.27, QED 0.71
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(O)c(O)c(O)c2)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: NUHAWFOVGGVMMF-IFRROFPPSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 427.37, ALogP 1.73, HBA 10, HBD 4, PSA 172.34, QED 0.19
Compound (SMILES): N#Cc1ccc2c(c1)C(c1ccc3c(n1)CCCC3O)C(=O)N2
InChIKey: XZWVOUQIYLZUCJ-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 305.34, ALogP 2.41, HBA 4, HBD 2, PSA 86.01, QED 0.85
Compound (SMILES): CCCCOc1ccc(C(C)(C)CC)cc1S(=O)(=O)Nc1ccc(-c2csc3ncnc(N)c23)cc1
InChIKey: KNWWRJAPDGOPBT-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 524.71, ALogP 6.61, HBA 7, HBD 2, PSA 107.2, QED 0.23
Compound (SMILES): COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1
InChIKey: WBEJUIIUYNERAB-WSDLNYQXSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
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 VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 > 59640 nM (pChEMBL 4.223999977111816)
Descriptors: MW 418.42, ALogP 2.06, HBA 10, HBD 2, PSA 146.34, QED 0.36
Compound (SMILES): CC(C)(CN)CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: UYGYYOIUVFMGKQ-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.84, ALogP 3.68, HBA 4, HBD 3, PSA 79.62, QED 0.62
Compound (SMILES): CN(C)/N=C/C=C1\CCC/C(=C\c2ccc(F)c(F)c2)C1=O
InChIKey: VUJCEJMKLRRNEK-YTHFNOLASA-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 304.34, ALogP 3.58, HBA 3, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1ccccc1O
InChIKey: ZTXOENHTMNWVAG-CVKSISIWSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 382.42, ALogP 4.16, HBA 5, HBD 2, PSA 87.47, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccncc1)c1cccc(NC(=O)c2ccc(Cl)cc2)c1
InChIKey: QFRBCSHYOSZRPV-YDZHTSKRSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 378.82, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.52
Compound (SMILES): COc1ccc2c(c1)-c1nc(/N=C/c3ccc(O)cc3)sc1CC2
InChIKey: SCKSKTDKFSDCAZ-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 336.42, ALogP 4.37, HBA 5, HBD 1, PSA 54.71, QED 0.72
Compound (SMILES): Cc1cc(N/N=C2\CC(C)CC(C)(C)C2)nc2ccccc12
InChIKey: MFMAMQBHCIVIOI-RCCKNPSSSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 295.43, ALogP 5.16, HBA 3, HBD 1, PSA 37.28, QED 0.78
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccnc21
InChIKey: KROLCVQARUUHNV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LYN
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.4, ALogP 4.88, HBA 5, HBD 3, PSA 97.86, QED 0.43
Compound (SMILES): COc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1OCc1ccc(Cl)cc1Cl
InChIKey: RPQLSLJHTBQUJZ-NUGSKGIGSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2014, AID2028, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 14685 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.35, ALogP 3.98, HBA 7, HBD 2, PSA 109.58, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1cc(O)cc(O)c1)c1ccc(NC(=O)Cc2ccccc2)cc1
InChIKey: ZJZDQWHYOGHGEQ-MFKUBSTISA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 403.44, ALogP 3.43, HBA 5, HBD 4, PSA 111.02, QED 0.37
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccs2)c(O)c1
InChIKey: MYYKONKSMIJGBU-LDADJPATSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.44, ALogP 2.99, HBA 5, HBD 2, PSA 64.93, QED 0.61
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)n2c(s/c(=C/c3cccc(OCC(=O)O)c3)c2=O)=N1
InChIKey: QVTNZDVTESHULI-HZHRSRAPSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 560.03, ALogP 3.99, HBA 7, HBD 2, PSA 109.99, QED 0.36
Compound (SMILES): CCOC(=O)COc1cc(Br)c(/C=N/Nc2ccccc2)cc1OC
InChIKey: ZKGXGWRXSMXISW-RGVLZGJSSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 16418 nM (pChEMBL 4.789999961853027)
Descriptors: MW 407.26, ALogP 3.85, HBA 6, HBD 1, PSA 69.15, QED 0.41
Compound (SMILES): O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1c[nH]c2ccccc12
InChIKey: AEBCHTGWKIHYGT-CVKSISIWSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.43, ALogP 4.34, HBA 5, HBD 1, PSA 72.27, QED 0.45
Compound (SMILES): O=C(COc1ccccc1-c1ccccc1)N/N=C/c1sc(Nc2ccccc2)nc1Cl
InChIKey: LKVYIYVCIPSIIU-CVKSISIWSA-N
Target: SUMO-activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBE0
Assay: PUBCHEM_BIOASSAY: uHTS HTRF assay for identification of inhibitors of SUMOylation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2011, AID2018, AID2069, AID2614, AID2658]
Measurement: IC50 = 9030 nM (pChEMBL 5.039999961853027)
Descriptors: MW 462.96, ALogP 5.74, HBA 6, HBD 2, PSA 75.61, QED 0.26
Compound (SMILES): O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIKey: VCBBNVCMFCWCBV-JVWAILMASA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 469.5, ALogP 3.81, HBA 7, HBD 1, PSA 109.84, QED 0.2
Compound (SMILES): O=C(CNc1ccccc1)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: QMPBNSXFNYQKBF-OVCLIPMQSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 288.26, ALogP 1.75, HBA 6, HBD 2, PSA 109.77, QED 0.48
Compound (SMILES): NC(=S)N/N=C/c1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIKey: WNIHCDKRHQZZIR-RGVLZGJSSA-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 = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 313.47, ALogP 3.32, HBA 2, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): Cc1ccc(N/C=C/C(=O)C(C)(C)C)c(O)c1
InChIKey: PYVMALNELJOWAF-BQYQJAHWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 3.24, HBA 3, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CC(=O)Nc1sc(N/N=C\c2ccccc2F)nc1-c1cccs1
InChIKey: QRXLHKFKGROOLR-NVMNQCDNSA-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 360.44, ALogP 4.42, HBA 6, HBD 2, PSA 66.38, QED 0.52
Compound (SMILES): Clc1csc2ncnc(Nc3ccccc3)c12
InChIKey: OBHNPUMYQHGYJJ-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 261.74, ALogP 4.09, HBA 4, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): O=C(NC(CCO)c1ccccc1)c1ccc(-c2ccncc2)cc1
InChIKey: XZVLUQDUOAWQMB-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 > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 332.4, ALogP 3.6, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)N/N=C/c1ccc([N+](=O)[O-])s1
InChIKey: JLJYIFYJCIMPHA-RIYZIHGNSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 289.32, ALogP 2.73, HBA 5, HBD 1, PSA 84.6, QED 0.53
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nc(CCNc2ncnc3ccsc23)cs1
InChIKey: PBCVBUZBZRHMQH-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 430.95, ALogP 5.1, HBA 7, HBD 3, PSA 91.83, QED 0.4
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: LYRQXMBEIYRENP-DPVPKUKKSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1329.84
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
InChIKey: IQNOGQGSOHNMCL-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.34, ALogP 2.27, HBA 5, HBD 2, PSA 71.09, QED 0.84
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N/NC(=O)CSc3ncccn3)c2C)c1
InChIKey: WPZXZJSXVSEYKS-WYMPLXKRSA-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 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 393.52, ALogP 3.74, HBA 6, HBD 1, PSA 72.17, QED 0.3
Compound (SMILES): COc1ccc(/C=N/Nc2nncc3ccccc23)cc1
InChIKey: YNCODRLFXWRMSN-LICLKQGHSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 278.32, ALogP 3.08, HBA 5, HBD 1, PSA 59.4, QED 0.59
Compound (SMILES): CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C(C)=CC1=O
InChIKey: AEPLJPYPGBUUDJ-FYWRMAATSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.33, ALogP 2.22, HBA 5, HBD 0, PSA 72.8, QED 0.63
Compound (SMILES): CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O
InChIKey: NLUPJKQOKWBWFC-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 342.42, ALogP 3.45, HBA 7, HBD 1, PSA 69.04, QED 0.77
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2Cl)C1
InChIKey: DBFCGNXJRISFMI-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 399.8, ALogP 4.45, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1OC(=O)c1ccco1
InChIKey: WDJKUQQJJGUWDH-RWPZCVJISA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.53, ALogP 2.75, HBA 12, HBD 1, PSA 134.88, QED 0.14
Compound (SMILES): Cc1cc(C)nc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)n1
InChIKey: NRZNSHCXIWQXFW-XTONLTPISA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 389.5, ALogP 3.95, HBA 6, HBD 1, PSA 62.64, QED 0.62
Compound (SMILES): CN(C)C(=O)Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
InChIKey: GFOMFROIIBQABZ-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 348.36, ALogP 4.24, HBA 5, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O
InChIKey: PEEIVTDTCNXCLB-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Human Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.15, ALogP 0.47, HBA 6, HBD 4, PSA 115.06, QED 0.29
Compound (SMILES): Cc1nn(C)cc1/C=N/NC(=S)Nc1ccccc1
InChIKey: DJKFXOPMJDYEBZ-RIYZIHGNSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 273.37, ALogP 2.05, HBA 4, HBD 2, PSA 54.24, QED 0.51
Compound (SMILES): CCOC(=O)c1c(/N=C/C2C(=O)NC(=S)NC2=O)sc2c1CCC2
InChIKey: PPSLRDNSYWDYKX-OMCISZLKSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.44, ALogP 1.26, HBA 7, HBD 2, PSA 96.86, QED 0.36
Compound (SMILES): Cc1ccc(N/N=C(\Cc2nc3ccccc3[nH]2)c2ccccc2)cc1
InChIKey: NBLRVRMPXULHPB-YYADALCUSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 340.43, ALogP 4.93, HBA 3, HBD 2, PSA 53.07, QED 0.4
Compound (SMILES): Oc1c(/C=N/c2cccc3nsnc23)ccc2ccccc12
InChIKey: SASMOPOIRXAUAD-VCHYOVAHSA-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 305.36, ALogP 4.3, HBA 5, HBD 1, PSA 58.37, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(Br)cc1)c1ccc(Br)o1
InChIKey: VTEFGTYURIUYDU-VIZOYTHASA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 372.02, ALogP 3.57, HBA 3, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1nnc(-c2ncc[nH]2)c2ccccc12
InChIKey: QZBAXRCEGXLXOR-DHRITJCHSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 380.41, ALogP 4.32, HBA 6, HBD 3, PSA 99.08, QED 0.32
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2c(OC)ccc3ccccc23)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: LOZNKRXXJGRBGK-YXDRJAMLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): Cc1ccsc1/C=N/Nc1nc(O)nnc1C
InChIKey: MIHVQBVMMNMKAK-VZUCSPMQSA-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 = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.3, ALogP 1.7, HBA 7, HBD 2, PSA 83.29, QED 0.64
Compound (SMILES): COc1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(=O)c2ccccc2)cc1
InChIKey: MWIJMKYOROBDTE-PCLIKHOPSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 398.42, ALogP 5.32, HBA 6, HBD 0, PSA 73.92, QED 0.32
Compound (SMILES): Nc1n[nH]c2ccc(-c3nnn(Cc4ccccc4)c3-c3ccc(F)cc3)cc12
InChIKey: KCKXYZOBGBJZEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 384.42, ALogP 4.26, HBA 5, HBD 2, PSA 85.41, QED 0.48
Compound (SMILES): Clc1ccc2c(c1)nnc1nnnn12
InChIKey: MFYMBIZGFDNLPT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 206.6, ALogP 0.72, HBA 6, HBD 0, PSA 68.86, QED 0.54
Compound (SMILES): CN1/C(=C\C=N\NC(=O)c2ccc(O)cc2)C(C)(C)c2ccccc21
InChIKey: KARVXBYKRRJYIH-LBBNCXDASA-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 335.41, ALogP 3.42, HBA 4, HBD 2, PSA 64.93, QED 0.67
Compound (SMILES): COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OC
InChIKey: GRCYQIMUVPKNDJ-CXUHLZMHSA-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 302.29, ALogP 2.45, HBA 7, HBD 1, PSA 98.88, QED 0.5
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ncccn2)CC1
InChIKey: KIUHBHFVVQQALF-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 448.5, ALogP 2.13, HBA 6, HBD 1, PSA 95.08, QED 0.66
Compound (SMILES): O=C(CNC(=O)c1cccc(F)c1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccco1
InChIKey: SKISOJWZTJARFS-RISVFMRFSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 514.31, ALogP 3.68, HBA 6, HBD 2, PSA 110, QED 0.16
Compound (SMILES): CC(C)/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: MWXYMRFSDRIXRJ-SUAYMTCYSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 375.48, ALogP 3.59, HBA 8, HBD 3, PSA 90.34, QED 0.48
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)cc12
InChIKey: GGDSNCJKPWDFQP-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 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.25, ALogP 1.04, HBA 4, HBD 1, PSA 60.91, QED 0.74
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12
InChIKey: XCGXAWJRNVHWAI-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.3, ALogP 3.66, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): COc1ccc2nc(C)cc(SCC(=O)N/N=C/c3cccc4ccccc34)c2c1
InChIKey: KMTOIKNAQOBOII-AFUMVMLFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 415.52, ALogP 4.95, HBA 5, HBD 1, PSA 63.58, QED 0.27
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(NC(=O)c4cccc(S(=O)(=O)N5CCOCC5)c4)cc3)nc12
InChIKey: OQSVYNYDHYYKJX-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 505.56, ALogP 2.6, HBA 6, HBD 3, PSA 147.48, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)CCNC(=O)Nc2nc(C)c(-c3ccc(-n4cccn4)cc3)s2)no1
InChIKey: XBNSDTLFWKORGH-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 451.51, ALogP 3.75, HBA 8, HBD 3, PSA 126.97, QED 0.39
Compound (SMILES): CCOC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIKey: DJIOYGAIBLADNB-IWGRKNQJSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 347.41, ALogP 4.19, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N\c1cccnc1
InChIKey: UPUCMBYGXHVCQK-SOFYXZRVSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.02, ALogP 4.06, HBA 3, HBD 1, PSA 45.48, QED 0.83
Compound (SMILES): O=C(O)c1ccccc1Nc1ncnc(Nc2ccc3cn[nH]c3c2)n1
InChIKey: WZISGNDZZPSYRP-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 347.34, ALogP 2.93, HBA 7, HBD 4, PSA 128.71, QED 0.43
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2sc3ccccc3c2O)cc1
InChIKey: UVKYTKNSZJEOEV-VCHYOVAHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 326.38, ALogP 3.38, HBA 5, HBD 2, PSA 70.92, QED 0.57