lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)C1=Cc1c(C)c(C#N)c2nc3ccccc3n2c1O
InChIKey: ALZXWBKJJOMNHK-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 476.32, ALogP 5.49, HBA 6, HBD 1, PSA 93.99, QED 0.39
Compound (SMILES): CC(=O)/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: MEVYSCDQGVBCDD-JZJYNLBNSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 318.33, ALogP 3.01, HBA 3, HBD 1, PSA 69.97, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(/N=C/c2c(C)nn(-c3ccccc3)c2C)CC1
InChIKey: DALOEKJVBCKEFC-JJIBRWJFSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 389.5, ALogP 3.65, HBA 6, HBD 0, PSA 45.89, QED 0.63
Compound (SMILES): CCOc1cc(/C=N/Nc2nncc(-c3ccccc3)n2)ccc1O
InChIKey: PKCKIOWTYKFSPM-YBFXNURJSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.37, ALogP 3.09, HBA 7, HBD 2, PSA 92.52, QED 0.53
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VXYZOBMXQNCYOW-FJYMYNMMSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 374.19, ALogP 3.75, HBA 4, HBD 1, PSA 84.6, QED 0.49
Compound (SMILES): COc1cccc(C(=O)O/N=C(\C)c2cnccn2)c1
InChIKey: JPFFUPNYDFRADM-LICLKQGHSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 271.28, ALogP 2.07, HBA 6, HBD 0, PSA 73.67, QED 0.48
Compound (SMILES): C/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1c(C)[nH]c2ccccc12
InChIKey: IYUKIXUZPARFBZ-ZJJJPXMSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.51, ALogP 4.44, HBA 6, HBD 1, PSA 63.9, QED 0.5
Compound (SMILES): CN(C)Cc1c(C(=O)N/N=C/c2ccccc2OCc2c(F)cccc2Cl)nnn1-c1nonc1N
InChIKey: XCXNTZIZKFTEGW-NSKAYECMSA-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 513.92, ALogP 2.43, HBA 11, HBD 2, PSA 149.58, QED 0.25
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1
InChIKey: NYEJLAPAHGAIEO-OPEKNORGSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.43, ALogP 2.78, HBA 10, HBD 3, PSA 174.66, QED 0.24
Compound (SMILES): COc1ccc2ccccc2c1/C=N/NC(=S)NCCN1CCOCC1
InChIKey: GTXVYQKWOMIUNX-KGENOOAVSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.49, ALogP 1.98, HBA 5, HBD 2, PSA 58.12, QED 0.46
Compound (SMILES): CCCC(=O)Nc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3cc(OCCOC)ccc3n2)c1
InChIKey: TYDXNFSXGZAXGM-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 496.57, ALogP 5.68, HBA 7, HBD 3, PSA 114.05, QED 0.21
Compound (SMILES): COc1ccc2c(c1)C(N)=C(Cc1ccncc1)C2=O
InChIKey: LADVDHPMHRSARD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase using [1beta,2beta3H]androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counting method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.3, ALogP 2.2, HBA 4, HBD 1, PSA 65.21, QED 0.92
Compound (SMILES): Cc1[nH]cnc1C(=O)N/N=C/c1c(Cl)cccc1Cl
InChIKey: WMSBFZWESKPGGO-YAXRCOADSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.15, ALogP 2.79, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)cc1
InChIKey: RURQTSJGNSXLIN-RIYZIHGNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 273.25, ALogP 2.45, HBA 6, HBD 3, PSA 107.99, QED 0.34
Compound (SMILES): COCCCNC(=S)N/N=C/c1ccc(OC)cc1
InChIKey: PMGBMWVJVLRWNK-XNTDXEJSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 281.38, ALogP 1.53, HBA 4, HBD 2, PSA 54.88, QED 0.34
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(OC)cc1O
InChIKey: FPZBHJNCBMQKKI-NTUHNPAUSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 253.33, ALogP 1.22, HBA 4, HBD 3, PSA 65.88, QED 0.43
Compound (SMILES): COc1ccc(NC(=S)N/N=C/c2ccc(F)c(F)c2)cc1
InChIKey: HMOCRVWDLZAAHF-GIJQJNRQSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 321.35, ALogP 3.29, HBA 3, HBD 2, PSA 45.65, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: HCSUTOBTBPLLLG-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 301.3, ALogP 2.65, HBA 4, HBD 2, PSA 84.86, QED 0.89
Compound (SMILES): CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(C(=O)O)C4)cc3)n2)cc1Cl
InChIKey: BUDUKLTWKFDUDT-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 441.92, ALogP 5.51, HBA 6, HBD 2, PSA 97.48, QED 0.5
Compound (SMILES): CCOc1ccc(CNC(=S)N/N=C/c2ccncc2)cc1
InChIKey: HODPJRUQRFGKBL-XDHOZWIPSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 314.41, ALogP 2.48, HBA 4, HBD 2, PSA 58.54, QED 0.49
Compound (SMILES): COc1c(F)cc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1Cl
InChIKey: PHEAFSYBJCFGOJ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  5050 nM (pChEMBL 5.296999931335449)
Descriptors: MW 445.28, ALogP 5.69, HBA 5, HBD 0, PSA 53.35, QED 0.4
Compound (SMILES): COC(=O)c1coc(-c2cnc(OC)nc2)n1
InChIKey: NAUWWYCFCHXWBQ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.2, ALogP 0.93, HBA 7, HBD 0, PSA 87.34, QED 0.73
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cc(C)c(-c3ccc4[nH]nc(C)c4c3)s2)c1
InChIKey: UAQJVFADAYIBGC-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 405.52, ALogP 5.41, HBA 4, HBD 2, PSA 67.01, QED 0.47
Compound (SMILES): C/C(=N\NC(N)=S)C1C2C3CC4C5CC(C42)C1C53
InChIKey: ALFWJIDUOABPHT-AYSLTRBKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 261.39, ALogP 1.59, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1sccc1OCc1ccc(F)cc1
InChIKey: PNYKHKNJXGGTBA-CIAFOILYSA-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 354.41, ALogP 4.23, HBA 4, HBD 1, PSA 50.69, QED 0.53
Compound (SMILES): NC(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1C(F)(F)F
InChIKey: OFPXYNMQWVCVKZ-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 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 373.34, ALogP 4.08, HBA 5, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): CC(=O)n1c(/C=N/c2ccccc2)c(O)c2ccccc21
InChIKey: GDTVTHHTVHGYRO-WOJGMQOQSA-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 278.31, ALogP 3.76, HBA 4, HBD 1, PSA 54.59, QED 0.73
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=N/Nc3cccc(C(=O)O)c3)cc2)cc1
InChIKey: OJTNNIORKFGHBT-ZVHZXABRSA-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 404.42, ALogP 4.2, HBA 6, HBD 2, PSA 97.22, QED 0.33
Compound (SMILES): Cn1c(=O)c2c(nc(N/N=C/c3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIKey: YGRGTYADOFNRLQ-FOKLQQMPSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.41, ALogP 1.46, HBA 9, HBD 1, PSA 99.1, QED 0.4
Compound (SMILES): CO/C(O)=C1\C(C)=NC(=S)NC1c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIKey: XUTSCUPXZNCPIY-JQIJEIRASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.28, ALogP 5.06, HBA 4, HBD 2, PSA 66.99, QED 0.56
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)CCCC1=O
InChIKey: WCOPMHWAHJPSOO-UHFFFAOYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 399.47, ALogP 4.22, HBA 7, HBD 1, PSA 81.7, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(N)c3c2)cc1
InChIKey: UEZPPFDNXOFISI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.39, ALogP 2.57, HBA 4, HBD 3, PSA 100.87, QED 0.69
Compound (SMILES): CCOC(=O)c1nc2c(=O)[nH]c3cc([N+](=O)[O-])c(NC(C)=O)cc3n2c1C
InChIKey: WUTNLCUQZGDRGX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 373.33, ALogP 1.53, HBA 8, HBD 2, PSA 148.7, QED 0.4
Compound (SMILES): CCOc1ccc(/C=N/N2C(=O)C(CC(=O)Nc3ccc(F)cc3F)S/C2=N\C)cc1OC
InChIKey: FIDZFIQCFCAXTM-HFBBZEQVSA-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 476.51, ALogP 3.66, HBA 7, HBD 1, PSA 92.59, QED 0.59
Compound (SMILES): CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
InChIKey: FDVSOQRNTAPCHB-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 482.63, ALogP 5.2, HBA 7, HBD 1, PSA 72.44, QED 0.42
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc12
InChIKey: GALVWTFFXPRMQM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 411.39, ALogP 5.47, HBA 3, HBD 4, PSA 95.83, QED 0.36
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2C2CCCCC2)c1
InChIKey: YSKGZGCSCUCBQS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 316.43, ALogP 3.51, HBA 6, HBD 1, PSA 52.3, QED 0.69
Compound (SMILES): COc1ccccc1C(=O)Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12
InChIKey: CTQIQHVVPQICIK-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 424.46, ALogP 4.13, HBA 6, HBD 2, PSA 97.72, QED 0.43
Compound (SMILES): CCCCOc1ccc(/C=N/NC(=S)Nc2cccc(C)c2C)cc1
InChIKey: QVOUJEDLYQIRMH-KGENOOAVSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 355.51, ALogP 4.8, HBA 3, HBD 2, PSA 45.65, QED 0.32
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2ccccc2o1
InChIKey: HUYNVPAPUBSRKR-OVCLIPMQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 299.24, ALogP 2.7, HBA 6, HBD 1, PSA 110.88, QED 0.45
Compound (SMILES): Cc1nnc(N/N=C/c2ccccc2O)n1N
InChIKey: BNPPVFAWKXLHMM-WUXMJOGZSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 232.25, ALogP 0.45, HBA 7, HBD 3, PSA 101.35, QED 0.4
Compound (SMILES): C/C(=N\NC(=O)CNC(=O)c1ccc(Br)cc1)c1ccco1
InChIKey: LRMMXZNMVFDCEV-VCHYOVAHSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 364.2, ALogP 2.31, HBA 4, HBD 2, PSA 83.7, QED 0.63
Compound (SMILES): COc1cccc(/C=N/NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: QIJJFZZIEKYEMB-UFFVCSGVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 385.38, ALogP 1.05, HBA 7, HBD 3, PSA 118.48, QED 0.51
Compound (SMILES): Cc1cccc(C)c1NC(=S)N/N=C/c1c(Cl)cccc1Cl
InChIKey: AQKZEEVMXFZKIY-DJKKODMXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.29, ALogP 4.93, HBA 2, HBD 2, PSA 36.42, QED 0.47
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(Br)cc2)c1
InChIKey: MGEKKIYVXAADOR-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 19420 nM (pChEMBL 4.710000038146973)
Descriptors: MW 322.16, ALogP 3.15, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1
InChIKey: ITQXQNBGNGDTSK-XSFVSMFZSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 433.49, ALogP 1.99, HBA 8, HBD 1, PSA 117.38, QED 0.4
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1
InChIKey: LKUZUQUARWLJBC-GHKDQAKYSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.31, ALogP 2.39, HBA 7, HBD 1, PSA 116.2, QED 0.45
Compound (SMILES): COc1cccc(NC(=O)c2cnn3c(-c4ccccc4)ccnc23)c1
InChIKey: PMYGRZOHSCYHIR-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.37, ALogP 3.66, HBA 5, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): COc1ccc(C(=O)Nc2cnc3[nH]cc(-c4ccccc4)c3c2)cc1
InChIKey: KAKFXRYHYUPXSU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): CCOc1ccc(Oc2c(S(C)(=O)=O)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: FHKKBMRSYQABSU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 5. (Class of assay: confirmatory) 
Measurement: IC50  804 nM (pChEMBL 6.09499979019165)
Descriptors: MW 450.52, ALogP 4.04, HBA 7, HBD 0, PSA 87.49, QED 0.42
Compound (SMILES): CCN1CCc2nc3sc(C(=O)Nc4cc(Cl)ccc4OC)c(N)c3cc2C1
InChIKey: WTGWZGCBUIWANA-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 73950 nM (pChEMBL 4.130000114440918)
Descriptors: MW 416.93, ALogP 4.17, HBA 6, HBD 2, PSA 80.48, QED 0.67
Compound (SMILES): COCC/N=c1\scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(C)[nH]c2ccccc12
InChIKey: OTVPLLNEWZULNQ-HJQQBXHUSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of uHTS RPN11 inhibitor hits in a Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 76900 nM (pChEMBL 4.110000133514404)
Descriptors: MW 480.59, ALogP 4.46, HBA 8, HBD 1, PSA 82.36, QED 0.28
Compound (SMILES): Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1
InChIKey: YDWMUCKJUNLURC-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 433.56, ALogP 5.41, HBA 5, HBD 2, PSA 88.84, QED 0.4
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)c1
InChIKey: FXFCRXYCVFVZJQ-OMCISZLKSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 358.32, ALogP 0.02, HBA 11, HBD 3, PSA 166.57, QED 0.42
Compound (SMILES): C(=N/Nc1nc2ccccc2[nH]1)\c1ccncc1
InChIKey: SNMXNQRKRHANMS-OQLLNIDSSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 237.27, ALogP 2.4, HBA 4, HBD 2, PSA 65.96, QED 0.54
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccccc3)ccc2c1=O
InChIKey: XDFBBEWLYKTKAC-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 399.45, ALogP 4.85, HBA 5, HBD 1, PSA 68.53, QED 0.5
Compound (SMILES): Clc1cc(NC2CCCCC2)nc(-c2c[nH]c3ncccc23)n1
InChIKey: MASJMHFQMYAPJR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 327.82, ALogP 4.42, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): O=C(c1cccc(-c2cnc3[nH]ccc3c2)c1)N1CCOCC1
InChIKey: AQZIXHSRFOGYHF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 307.35, ALogP 2.7, HBA 3, HBD 1, PSA 58.22, QED 0.79
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JVDOKQYTTYUYDV-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histone H4 peptide (1 to 21 residues) containing KAc (K5/8/12/16Ac) as substrate by Alpha screen assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): COc1ccc(Br)cc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1[N+](=O)[O-]
InChIKey: MHOUGAWLXXEEIN-FSJBWODESA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 549.36, ALogP 4.31, HBA 8, HBD 3, PSA 160.23, QED 0.2
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIKey: DJBDTXDUVYRZIF-CIAFOILYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 434.29, ALogP 3.34, HBA 5, HBD 2, PSA 89.02, QED 0.49
Compound (SMILES): CN(C)CC(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: RGOPHVZLEMGMBZ-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 427.94, ALogP 3.07, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1
InChIKey: IPLPDWPFXQKVBM-VCHYOVAHSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 457.38, ALogP 2.73, HBA 5, HBD 3, PSA 94.03, QED 0.36
Compound (SMILES): CCCn1c(=O)c2ccccc2n2c(SC)nnc12
InChIKey: QCMQLIPWNDLWDB-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3A DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 274.35, ALogP 2.18, HBA 6, HBD 0, PSA 52.19, QED 0.69
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCCN)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCCCN)nn3)CC2)n1
InChIKey: ISLQCPDWNVIMNH-XDTJBDHVSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 1275.74
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: GWCXEFGKGPBFIY-LICLKQGHSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 376.46, ALogP 3.1, HBA 7, HBD 1, PSA 87.8, QED 0.53
Compound (SMILES): CCOC(=O)C(c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: JFBUDNJBFSBWNW-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 433.9, ALogP 4.19, HBA 6, HBD 0, PSA 74.08, QED 0.43
Compound (SMILES): CCOC(=O)c1cccc2[nH]c(-c3ccc(N4CCC(N)C4)cc3)nc12
InChIKey: ZVEAATAOCUCEDL-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 350.42, ALogP 2.94, HBA 5, HBD 2, PSA 84.24, QED 0.71
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O
InChIKey: MDJCUXFFMNEBHG-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 377.36, ALogP 4.29, HBA 6, HBD 3, PSA 113.73, QED 0.46
Compound (SMILES): Nc1cc(=O)[nH]n1-c1ccccn1
InChIKey: RKYMKZBWOFGDLO-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.18, ALogP 0.14, HBA 4, HBD 2, PSA 76.7, QED 0.65
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2cnc(-c3ccccc3)c2-c2ccccc2)cc1
InChIKey: QBEWYPHZLGJTHZ-MTDXEUNCSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 424.5, ALogP 4.77, HBA 5, HBD 1, PSA 68.51, QED 0.33
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccccc3OC)c2=O)cc1
InChIKey: OIWYVTVIDWUAIX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity against human NPBWR1 expressed in HEK293 cells co-expressing Gqi3 assessed as inhibition of agonist-induced response by FLIPR assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.81, ALogP 3.75, HBA 6, HBD 0, PSA 62.58, QED 0.66
Compound (SMILES): N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S
InChIKey: TYHJLVQXPFKZIB-IUXPMGMMSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 288.25, ALogP 2.16, HBA 5, HBD 2, PSA 83.43, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F
InChIKey: HJYHJYGXRBYDIG-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 430.42, ALogP 4.4, HBA 5, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: XPHWIERLJBFPFV-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCC1
InChIKey: HMRCUYGASMXTND-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 316.45, ALogP 4.52, HBA 3, HBD 0, PSA 46.34, QED 0.82
Compound (SMILES): Cc1c(NC(=S)N/N=C/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: ULJCFLCTAIQOEY-TZLYQZOHSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 391.5, ALogP 3.47, HBA 5, HBD 2, PSA 63.35, QED 0.4
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N/c1nccs1
InChIKey: OSCWTMSCOJHYOA-GCRZPWQESA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 343.43, ALogP 3.64, HBA 6, HBD 1, PSA 65.79, QED 0.68
Compound (SMILES): COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: UCOWZARZLHNDKP-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 440.45, ALogP 3.57, HBA 8, HBD 2, PSA 97.46, QED 0.45
Compound (SMILES): CCOc1ccc(Oc2c(N3CCCC3)c(Br)nn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: AEVTUVVQMJIYOU-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7) Set 5. (Class of assay: confirmatory) 
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 520.43, ALogP 6, HBA 6, HBD 0, PSA 56.59, QED 0.3
Compound (SMILES): O=C1C2C(C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)C1C=CC2C12CC2
InChIKey: JFKLJLWZHHMEHP-REZTVBANSA-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 327.3, ALogP 1.72, HBA 6, HBD 0, PSA 106.02, QED 0.28
Compound (SMILES): Sc1nnc(-c2ccccn2)n1/N=C/c1cccc(Cl)c1
InChIKey: ZDNADYILFUKKNB-RQZCQDPDSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 315.79, ALogP 3.16, HBA 6, HBD 1, PSA 55.96, QED 0.6
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(Cl)s1
InChIKey: JUUHKPUJWNEZHI-CAOOACKPSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 290.78, ALogP 4.11, HBA 4, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): CCOC(=O)/C=C(/NC(=O)Nc1ccccc1)NN(C)c1ncc(C(F)(F)F)cc1Cl
InChIKey: UJVDVXRYQGBBHT-GDNBJRDFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 457.84, ALogP 3.92, HBA 6, HBD 3, PSA 95.59, QED 0.33
Compound (SMILES): COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: DGSPNPFDMSEQDG-QFEZKATASA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 448.48, ALogP 4.68, HBA 7, HBD 2, PSA 115.09, QED 0.28
Compound (SMILES): COc1ccccc1C(=O)NNC1=C(C(=O)C(F)(F)F)CCC1
InChIKey: RSZJXJDAKGRHAG-UHFFFAOYSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 328.29, ALogP 2.5, HBA 4, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JNPCKQOIIRKYRO-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 201.23, ALogP 1.44, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCOc1ccc(/N=C/C=C(/O)c2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIKey: YJLJUAXPCMSOQM-XOBNHNQQSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 342.35, ALogP 4.3, HBA 6, HBD 1, PSA 94.19, QED 0.35
Compound (SMILES): CCNc1nc2cc(Cl)c(OC)cc2nc1NCC
InChIKey: JDIIVNYWTTWCFA-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 280.76, ALogP 3.16, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: UFMAIBLTWQRHAK-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 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 315.38, ALogP 3.94, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): NC(=O)COc1ccc(/C=N\NC(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: REMBLIRVWWMSOX-OYKKKHCWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 373.41, ALogP 2.98, HBA 4, HBD 2, PSA 93.78, QED 0.49
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=N/O)c1
InChIKey: OFYDQOMTSGVDQY-MDWZMJQESA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: HTS Discovery of Chemical Inhibitors of HePTP, a Leukemia Target. Inhibition of phosphatase activity by colorimetric assay of released free phosphate (BioMol green). Secondary Screen (Class of assay: confirmatory) 
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 230.22, ALogP 1.98, HBA 4, HBD 2, PSA 74.82, QED 0.48
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIKey: ZVLBHQMOOKKWMQ-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1: a luminescent tim10-1 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 = 50390 nM (pChEMBL 4.300000190734863)
Descriptors: MW 423.88, ALogP 1.84, HBA 6, HBD 1, PSA 111.29, QED 0.34
Compound (SMILES): Cc1ccsc1/C=N/N=C1\C(=O)Nc2ccccc21
InChIKey: WJDPJPVBZDKEQV-OVCLIPMQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 269.33, ALogP 2.83, HBA 4, HBD 1, PSA 53.82, QED 0.66
Compound (SMILES): CNC(=S)N/N=C/c1cn(CCOc2cccc(OC)c2)c2ccccc12
InChIKey: LSPRQFNSTORLOD-LPYMAVHISA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 382.49, ALogP 3.16, HBA 5, HBD 2, PSA 59.81, QED 0.37
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)s1
InChIKey: NLWRJKXKBQUMFI-RQZCQDPDSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 344.47, ALogP 3.19, HBA 6, HBD 1, PSA 59.28, QED 0.44
Compound (SMILES): COc1ccc(OCc2cc(/C=N\NC(=O)c3ccccc3)ccc2OC)cc1
InChIKey: SORRVZSPBKPXLC-IWIPYMOSSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 4.05, HBA 5, HBD 1, PSA 69.15, QED 0.47
Compound (SMILES): CN1C2CCC1/C(=C/c1cccn1C)C(=O)/C2=C\c1cccn1C
InChIKey: MBGQGHRLHHVUQP-MCOFMCJXSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 321.42, ALogP 2.88, HBA 4, HBD 0, PSA 30.17, QED 0.8
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1
InChIKey: AUDNGNGLLRZLDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 308.39, ALogP 2.61, HBA 3, HBD 4, PSA 96.93, QED 0.58
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1
InChIKey: KOHNRDPXFDZZJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.38, ALogP 3.6, HBA 6, HBD 1, PSA 80.52, QED 0.61