lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(CC(F)(F)F)C(=O)O
InChIKey: OBUKEMPWKGDRJV-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 156.1, ALogP 1.66, HBA 1, HBD 1, PSA 37.3, QED 0.66
Compound (SMILES): C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N/c1nccs1
InChIKey: MUUMWLPTGSNQNL-QMNMNIGRSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.44, ALogP 3.26, HBA 6, HBD 1, PSA 74.66, QED 0.67
Compound (SMILES): Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)ccc1O
InChIKey: WLZVVUFUUOLBFU-GIJQJNRQSA-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 358.2, ALogP 3.06, HBA 5, HBD 1, PSA 67.48, QED 0.72
Compound (SMILES): C=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: YEIYHBVAYULOAK-PZFQXLDKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 357.39, ALogP 2.9, HBA 8, HBD 3, PSA 103.48, QED 0.37
Compound (SMILES): Cc1c(-c2cccc(OCc3ccccc3)c2)c2c(N)ncnc2n1C1CC(CN2CCCC2)C1
InChIKey: GQGMUKOYILWOIQ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 467.62, ALogP 5.61, HBA 6, HBD 1, PSA 69.2, QED 0.38
Compound (SMILES): O=C(N/N=C\C=C\c1ccco1)C1COc2ccccc2O1
InChIKey: HJBUGJXLXOMEPO-LDRJOUGUSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.3, ALogP 2.23, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1cccc(Br)c1
InChIKey: VEZHCVAZNDLXQA-XDHOZWIPSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 362.3, ALogP 3.84, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): O=C1Nc2ccccc2Nc2nnc(Cl)cc21
InChIKey: AEZICWXXUCODMN-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 246.66, ALogP 2.44, HBA 4, HBD 2, PSA 66.91, QED 0.75
Compound (SMILES): COc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1
InChIKey: SPQRHCRLPACNPY-ZBJSNUHESA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 331.38, ALogP 3.27, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): N#Cc1cccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)n1
InChIKey: YNUMBZPWLHDVEX-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 357.3, ALogP 4.16, HBA 4, HBD 2, PSA 90.7, QED 0.72
Compound (SMILES): COc1ccccc1/C=N/NC(=O)CSc1ccc2ccccc2n1
InChIKey: JYWMWDRLUANMPX-UDWIEESQSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 351.43, ALogP 3.49, HBA 5, HBD 1, PSA 63.58, QED 0.42
Compound (SMILES): CC(C)c1cc(C(=O)N(C2CCCCC2)C2CCCCC2)no1
InChIKey: QTYPWWSCLAZZFG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.46, ALogP 4.91, HBA 3, HBD 0, PSA 46.34, QED 0.79
Compound (SMILES): NC(=S)N/N=C1\CCc2ccccc2C1
InChIKey: PRPQTKXPDREXDT-JLHYYAGUSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver Cathepsin B using Z-Arg-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 219.31, ALogP 1.36, HBA 2, HBD 2, PSA 50.41, QED 0.55
Compound (SMILES): c1ccc(CSc2nc(-c3ccncc3)n[nH]2)cc1
InChIKey: JTTNDRXETJGQKP-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 268.35, ALogP 3.16, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): Oc1ccc(/C=N/N=C/c2ccc(O)c(O)c2)cc1O
InChIKey: KCTGBISRNNXGFG-BGPOSVGRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.26, ALogP 1.96, HBA 6, HBD 4, PSA 105.64, QED 0.39
Compound (SMILES): CC(C)(CN)CNc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: HOYRWTWZUFFACV-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 330.82, ALogP 3.07, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)CCN(/N=C/c1ccc([N+](=O)[O-])o1)C1=NS(=O)(=O)c2ccccc21
InChIKey: FMDNNLGPWSMARV-UDWIEESQSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 447.47, ALogP 2.28, HBA 8, HBD 1, PSA 147.48, QED 0.41
Compound (SMILES): C/C(=N\NC(=O)c1ccncc1)c1cccnc1
InChIKey: UDMOGPYNFLJEGT-MHWRWJLKSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.27, ALogP 1.63, HBA 4, HBD 1, PSA 67.24, QED 0.65
Compound (SMILES): O=C(N/N=C\c1ccccn1)C1c2ccccc2Oc2ccccc21
InChIKey: PVDXFRMPNZDGKC-XKZIYDEJSA-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 329.36, ALogP 3.47, HBA 4, HBD 1, PSA 63.58, QED 0.59
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: CUGBMLDXYRWSMY-XJGOYTCSSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 18790 nM (pChEMBL 4.730000019073486)
Descriptors: MW 567.71, ALogP 4.2, HBA 7, HBD 2, PSA 108.41, QED 0.38
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)o1
InChIKey: DAFUAQGQDIUPDM-KEBDBYFISA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 333.35, ALogP 3.22, HBA 4, HBD 3, PSA 99.07, QED 0.39
Compound (SMILES): O=C1N=C(N/N=C/c2cccs2)SC1Cc1cccc(Cl)c1
InChIKey: CZMIHGKZSLTWDH-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 349.87, ALogP 3.57, HBA 5, HBD 1, PSA 53.82, QED 0.68
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(Cc2ccc(Br)cc2)c1Cl)c1ccco1
InChIKey: HILNERRSCSAHLJ-UFWORHAWSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 440.71, ALogP 3.73, HBA 6, HBD 1, PSA 76.6, QED 0.48
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2ccc(Br)o2)o1
InChIKey: DNKRSRKIIHVOQG-DJKKODMXSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 418.2, ALogP 4.28, HBA 6, HBD 1, PSA 110.88, QED 0.38
Compound (SMILES): CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: NSWXORQZJJGGLI-LDADJPATSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.36, ALogP -0.06, HBA 7, HBD 2, PSA 145.72, QED 0.58
Compound (SMILES): COc1cc(C(=O)N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc(OC)c1OC
InChIKey: GAEJKYZZVFNVKP-MFKUBSTISA-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 482.56, ALogP 3.44, HBA 9, HBD 1, PSA 94.51, QED 0.39
Compound (SMILES): Cc1nnc(SCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)n1-c1ccccc1
InChIKey: NAMILRDHCMCSJZ-OGLMXYFKSA-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 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 493.6, ALogP 4.67, HBA 8, HBD 1, PSA 89.99, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccc(Br)s1)c1cccs1
InChIKey: SCCFKSASSBYYBC-WUXMJOGZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 315.22, ALogP 3.34, HBA 4, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Oc1ccc(Nc2[nH]nc(-c3ccc(O)cc3)c2-c2ccc(O)cc2)cc1
InChIKey: VIJBEUTVNBPGIU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.39, ALogP 4.6, HBA 5, HBD 5, PSA 101.4, QED 0.34
Compound (SMILES): Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=O)c3ccccc32)c(C)c1
InChIKey: RUWHEBZPTCVEMQ-SZXQPVLSSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 460.51, ALogP 4.37, HBA 5, HBD 2, PSA 112.9, QED 0.58
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)c(C)c2)c1
InChIKey: ZCXXFPLQFFRMPN-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 346.43, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1
InChIKey: KNPXTNYKJNPNTR-XDOYNYLZSA-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 413.46, ALogP 3.01, HBA 7, HBD 1, PSA 89.46, QED 0.83
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(CC(=O)N(c3ccccc3)c3ccccc3)c2=O)cc1
InChIKey: ILSILPQZMWGNOT-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  10700 nM (pChEMBL 4.9710001945495605)
Descriptors: MW 461.91, ALogP 5.06, HBA 6, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)C2CC2)sc1C(=O)Nc1ccc2[nH]c(-c3cc(F)ccc3F)nc2c1
InChIKey: LUDQMSTWMMIOKT-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 42400 nM (pChEMBL 4.369999885559082)
Descriptors: MW 452.49, ALogP 5.48, HBA 4, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): CCOC(=O)c1c(/N=C/c2cccc([N+](=O)[O-])c2O)sc(C)c1C
InChIKey: UYJIFFBOCONFHH-CAOOACKPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 348.38, ALogP 3.91, HBA 7, HBD 1, PSA 102.03, QED 0.38
Compound (SMILES): Sc1nnc(-c2cccs2)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1
InChIKey: XUABPJVSOFIUNS-OEAKJJBVSA-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 428.55, ALogP 5.03, HBA 8, HBD 1, PSA 60.89, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cn[nH]c5)cnc(N)c34)cc2)c1
InChIKey: UGEJLCNSVIVALC-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 440.53, ALogP 5.89, HBA 5, HBD 4, PSA 108.72, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2nc3nc4ccccc4nc3nc2OS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: CPZKCOVBWFYTQJ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 by SPR direct binding assay
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 522.56, ALogP 3.73, HBA 10, HBD 0, PSA 138.3, QED 0.24
Compound (SMILES): CC(C)n1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4occn34)cc21
InChIKey: YMSZHISTTIUBDG-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 379.37, ALogP 4.87, HBA 6, HBD 0, PSA 61.15, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: QBSSOLVLXSUDKP-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  1130 nM (pChEMBL 5.947000026702881)
Descriptors: MW 440.91, ALogP 4.29, HBA 6, HBD 0, PSA 78.26, QED 0.46
Compound (SMILES): CN(C)C1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: XUFLBSMTYMFOQH-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 370.89, ALogP 3.96, HBA 5, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): Nc1nccc2cnc(-c3ccccc3)n12
InChIKey: NUJBDRXQVQPKQC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 210.24, ALogP 1.98, HBA 4, HBD 1, PSA 56.21, QED 0.67
Compound (SMILES): O=C(N/N=C1\CC(c2ccccc2)Oc2ccccc21)c1cccnc1
InChIKey: QBHBTIYFDZZHPR-PTGBLXJZSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.39, ALogP 3.74, HBA 4, HBD 1, PSA 63.58, QED 0.74
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2ccc(C)o2)n2c(s/c(=C/c3ccccc3)c2=O)=N1
InChIKey: MUBJWOLUGFWXNV-PXLXIMEGSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 469.57, ALogP 4.08, HBA 6, HBD 1, PSA 76.6, QED 0.49
Compound (SMILES): COc1ccc(-c2ccc(NC(=O)Nc3cc(F)cc(F)c3)cc2)c2c(N)noc12
InChIKey: MTCHQDWUHQADSY-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 410.38, ALogP 5.01, HBA 5, HBD 3, PSA 102.41, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2cc(Cl)ccc21
InChIKey: MOYGLYKQDFJZQO-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Inhibitors of Apaf-1 in a Fluorescent assay - set 2. (Class of assay: confirmatory) 
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 340.59, ALogP 4.38, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): Cc1ccc(-c2nc3cc(NC(=O)c4cccs4)ccc3[nH]2)o1
InChIKey: ABLAYCWAIMCBKF-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.38, ALogP 4.45, HBA 4, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc4[nH]nc(N)c4c3)nnn2Cc2ccccc2)cc1
InChIKey: VEXYJVKMGKPGRV-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 409.5, ALogP 4.18, HBA 6, HBD 2, PSA 88.65, QED 0.45
Compound (SMILES): COc1cccc(/C=N/NC(=S)NCc2ccco2)c1OC
InChIKey: LKSVCIZTFNRRMT-RQZCQDPDSA-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 319.39, ALogP 2.29, HBA 5, HBD 2, PSA 68.02, QED 0.48
Compound (SMILES): COc1ccc(N2CCN(C(=O)c3ccc(CNc4c(N5CCOCC5)c(=O)c4=O)cc3)CC2)cc1
InChIKey: JWKCVZMOMQVPDW-UHFFFAOYSA-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 490.56, ALogP 1.7, HBA 8, HBD 1, PSA 91.42, QED 0.5
Compound (SMILES): CC(C)(C)NC(=O)c1ccc2nc3[nH]c4ccccc4c3nc2c1
InChIKey: XUGXUDSTKPTWNB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 318.38, ALogP 3.79, HBA 3, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): Nc1nc(O)c2ncn([C@@H]3O[C@H](CNCc4ccc(OCCCN5CCOCC5)cc4)[C@@H](O)[C@H]3O)c2n1
InChIKey: BDXOQOLFRLFTGP-ZDXOVATRSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.57, ALogP -0.38, HBA 13, HBD 5, PSA 173.27, QED 0.22
Compound (SMILES): CC(C)CC(CO)NC(=O)C=Cc1cnc(N)c2ccccc12
InChIKey: QCBXPKZNRQQCPS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.4, ALogP 2.35, HBA 4, HBD 3, PSA 88.24, QED 0.71
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1ccc2c(c1)OCCO2
InChIKey: MVKGZJGWPVNOCW-LICLKQGHSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photuris pensylvanica
UniProt: Q27757
Assay: PUBCHEM_BIOASSAY: Counterscreen for Luciferase (Kinase-Glo TM) Inhibition. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 283.29, ALogP 1.62, HBA 5, HBD 1, PSA 72.81, QED 0.69
Compound (SMILES): O=C(Nc1ccccc1C(=O)N/N=C/c1ccncc1)c1ccccc1
InChIKey: YFDHVYHGPCYEBQ-HYARGMPZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.37, ALogP 3.1, HBA 4, HBD 2, PSA 83.45, QED 0.55
Compound (SMILES): COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2OC(F)(F)C(F)F)c1O
InChIKey: SPYQUUZBXVDPJN-NUGSKGIGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 429.33, ALogP 2.73, HBA 6, HBD 3, PSA 109.25, QED 0.27
Compound (SMILES): CCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(N(C)C(=O)C3CCCCC3)ccc21
InChIKey: QYGMZFLXMWJYRJ-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 457.58, ALogP 5.5, HBA 5, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2cccc(O)c2O)c(S(=O)(=O)N2CCOCC2)c1
InChIKey: PIBKDRFHWOZXHE-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 422.42, ALogP 1.47, HBA 9, HBD 3, PSA 154.6, QED 0.27
Compound (SMILES): NC(=O)c1ccccc1/N=C/c1ccc2ccccc2c1
InChIKey: FKWKKXVFFOONMY-UDWIEESQSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 274.32, ALogP 3.69, HBA 2, HBD 1, PSA 55.45, QED 0.73
Compound (SMILES): N#Cc1ccc(OCC(=O)N/N=C2/CC(c3ccccc3)Oc3ccccc32)cc1
InChIKey: ADBNXVMCMFQURV-QLYXXIJNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.43, ALogP 3.98, HBA 5, HBD 1, PSA 83.71, QED 0.66
Compound (SMILES): O=c1/c(=C\c2ccco2)sc2n1CCCN=2
InChIKey: PVYYCXYSLCZRJA-VQHVLOKHSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 234.28, ALogP 0.35, HBA 5, HBD 0, PSA 47.5, QED 0.71
Compound (SMILES): CC1CCCCC1N(C(=O)c1cc(C2CC2)on1)C1CCCCC1C
InChIKey: XVWDFPZSRGALNR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 3 (S1P3): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay. (Class of assay: confirmatory) 
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.5, ALogP 5.15, HBA 3, HBD 0, PSA 46.34, QED 0.76
Compound (SMILES): COc1ccc(Oc2c(Cl)cnn(Cc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2=O)cc1
InChIKey: SFDYLIXXJBLVCS-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 472.88, ALogP 4.52, HBA 7, HBD 0, PSA 87.49, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccc3nccn3n2)cn1
InChIKey: NXZDRKHGBLONPM-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 214.2, ALogP 1.93, HBA 4, HBD 0, PSA 43.08, QED 0.58
Compound (SMILES): Cc1n[nH]c(C)c1Sc1ccccc1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O
InChIKey: NACPBYJBSRNCOT-AWQFTUOYSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 7569 nM (pChEMBL 5.119999885559082)
Descriptors: MW 402.86, ALogP 5.2, HBA 6, HBD 2, PSA 104.41, QED 0.35
Compound (SMILES): Cc1ccc2cc(/C=N/Nc3ccc(C(=O)O)cc3)c(Cl)nc2c1
InChIKey: XJPNIWDXMLPHAE-KEBDBYFISA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 339.78, ALogP 4.34, HBA 4, HBD 2, PSA 74.58, QED 0.42
Compound (SMILES): Cc1n[nH]c2ccc(-c3cccnc3)cc12
InChIKey: HXESDBWWDYJEJQ-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1c(-c2c(F)cccc2Cl)noc1C
InChIKey: HOBSIHMXRZQPFM-MHTZHOPKSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 578, ALogP 4.98, HBA 9, HBD 0, PSA 121.06, QED 0.21
Compound (SMILES): COc1ccc(-c2nnc(SCc3coc(-c4cccs4)n3)[nH]2)cc1
InChIKey: XXTSQYONKANRLO-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3G (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC16
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of APOBEC3G DNA Deaminase via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 370.46, ALogP 4.49, HBA 7, HBD 1, PSA 76.83, QED 0.5
Compound (SMILES): COc1cc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)ccc1O
InChIKey: MMGDPFWGFVWVIB-MTJSOVHGSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  41640 nM (pChEMBL 4.380000114440918)
Descriptors: MW 384.46, ALogP 2.92, HBA 7, HBD 2, PSA 88.74, QED 0.39
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2
InChIKey: ITOQTIMWYHMGKJ-GIJQJNRQSA-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 326.31, ALogP 1.95, HBA 6, HBD 1, PSA 78.38, QED 0.69
Compound (SMILES): NC(COc1cncc(-c2ccc3c(c2)CC(=O)N3)c1)Cc1c[nH]c2ccccc12
InChIKey: ORUUEFDGYYTXAF-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 398.47, ALogP 3.67, HBA 4, HBD 3, PSA 93.03, QED 0.46
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(F)cc(F)cc12
InChIKey: KGCRKAITGGKXHI-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 301.26, ALogP 2.95, HBA 4, HBD 2, PSA 79.8, QED 0.76
Compound (SMILES): CCn1c2ccccc2c2cc(/N=C3\SC(CC(=O)Nc4ccccc4OC)C(=O)N3CCOC)ccc21
InChIKey: RIHRMIMDCUBCTG-FLWNBWAVSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 530.65, ALogP 5.43, HBA 7, HBD 1, PSA 85.16, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(/N=c2\sc(C(=O)OC)cc(=O)n2Cc2ccco2)cc1
InChIKey: VWYKBRYDSJBXQE-MRCUWXFGSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224]
Measurement: EC50 = 16790 nM (pChEMBL 4.78000020980835)
Descriptors: MW 414.44, ALogP 2.75, HBA 9, HBD 0, PSA 100.1, QED 0.58
Compound (SMILES): COc1ccccc1/C=N/NC(=S)Nc1cccnc1
InChIKey: MAXNMFMBQJAUBU-CXUHLZMHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 286.36, ALogP 2.41, HBA 4, HBD 2, PSA 58.54, QED 0.51
Compound (SMILES): Cc1nc2sc(C)c(C)n2c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1
InChIKey: FZPIMUXGMOFZLO-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 yeast counterscreen. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 428.33, ALogP 3.24, HBA 6, HBD 1, PSA 80.54, QED 0.69
Compound (SMILES): CCn1c(C)cs/c1=N/C(=O)c1ccccc1O
InChIKey: MIJZDGIXNWSXRQ-BUHFOSPRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 262.33, ALogP 2.32, HBA 4, HBD 1, PSA 54.59, QED 0.9
Compound (SMILES): CCCCCOc1ccc(Br)cc1/C(C)=N/NC1=NCCN1
InChIKey: GORYSNULXHXGCZ-UDWIEESQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 367.29, ALogP 3.29, HBA 5, HBD 2, PSA 58.01, QED 0.44
Compound (SMILES): COCCNC(=S)N/N=C1\CC(C)CC(C)(C)C1
InChIKey: XNRQGFRCISDTHB-RVDMUPIBSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 271.43, ALogP 2.3, HBA 3, HBD 2, PSA 45.65, QED 0.47
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/c1cccc2ncccc12
InChIKey: YYVFNCNQIMUTPA-AWQFTUOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  4186.39 nM (pChEMBL 5.377999782562256)
Descriptors: MW 406.08, ALogP 5.22, HBA 3, HBD 1, PSA 45.48, QED 0.59
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3cccc(OC)c3O)c2c1
InChIKey: AULQYWKIJVZYFH-RGVLZGJSSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 337.38, ALogP 3.71, HBA 6, HBD 2, PSA 75.97, QED 0.55
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2ccc(Cl)cc12
InChIKey: BOVQIKHARODWQD-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 366.73, ALogP 4.95, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Nc1ncnc2scc(-c3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: RYAVJHIPOWNWDE-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.43, ALogP 4.58, HBA 5, HBD 3, PSA 92.93, QED 0.5
Compound (SMILES): Cc1ccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: KILGHCQKPOPUTR-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  381 nM (pChEMBL 6.419000148773193)
Descriptors: MW 399.88, ALogP 5.06, HBA 4, HBD 0, PSA 58.68, QED 0.48
Compound (SMILES): Cc1nn(C)c2sc3c(=O)[nH]cnc3c12
InChIKey: YCVWBBWJVCFSQB-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 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 220.26, ALogP 1.18, HBA 5, HBD 1, PSA 63.57, QED 0.62
Compound (SMILES): CC(/C=N/NC(=O)CSc1nc2ccccc2n1C)=C\c1ccco1
InChIKey: VOXZZYNZOIIPRV-MINACNRQSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 354.44, ALogP 3.46, HBA 6, HBD 1, PSA 72.42, QED 0.42
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CCN)c3cncc(-c4ccc5cnccc5c4)c3)cccc12
InChIKey: XMFUGSRATNLPRM-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 > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 497.62, ALogP 4.67, HBA 6, HBD 1, PSA 92.42, QED 0.35
Compound (SMILES): CCN1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: TVENGSGQLJMALI-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 522.65, ALogP 3.61, HBA 8, HBD 2, PSA 106.17, QED 0.57
Compound (SMILES): Cc1ccccc1C(=O)/N=c1\sccn1C
InChIKey: WBNLCFOVCGUFTD-SEYXRHQNSA-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 232.31, ALogP 2.14, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2nc3ccccc3cc12
InChIKey: OROAFGSTGRDOFR-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 254.29, ALogP 2.85, HBA 3, HBD 2, PSA 70.67, QED 0.75
Compound (SMILES): C(=C/c1ccccc1)\C=N\Nc1nc2ccccc2[nH]1
InChIKey: KPJPSAJGKAYSMB-YIERNNEGSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 262.32, ALogP 3.67, HBA 3, HBD 2, PSA 53.07, QED 0.56
Compound (SMILES): CCCCCCCCC/C(=N\O)c1ccccn1
InChIKey: BQLQVZJEOAXVOR-BMRADRMJSA-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 248.37, ALogP 4.4, HBA 3, HBD 1, PSA 45.48, QED 0.3
Compound (SMILES): Cc1c(/N=C/C=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C
InChIKey: CUIJFGBJFDLIGS-VUPRMNMUSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 317.39, ALogP 3.9, HBA 4, HBD 0, PSA 39.29, QED 0.67
Compound (SMILES): O=C1NS(=O)(=O)c2ccc(Cl)cc21
InChIKey: WGKQCRDCROUYLI-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 217.63, ALogP 0.77, HBA 3, HBD 1, PSA 63.24, QED 0.7
Compound (SMILES): NC1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)c2cccn23)CC1
InChIKey: BJBWRYSCFKGCEC-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.36, ALogP 1.34, HBA 4, HBD 2, PSA 83.6, QED 0.71
Compound (SMILES): Cc1cc(-c2ccccc2)nc(N/N=C/c2ccccc2)n1
InChIKey: YOHYDILJABSZKI-CPNJWEJPSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 288.35, ALogP 3.9, HBA 4, HBD 1, PSA 50.17, QED 0.58
Compound (SMILES): CC(C)(CO)CCCNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1
InChIKey: NIUJTENHSPPCKO-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 = 100 nM (pChEMBL 7)
Descriptors: MW 358.87, ALogP 4.49, HBA 4, HBD 3, PSA 73.83, QED 0.43
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(Br)cc1)c(C)n2C
InChIKey: DMPCTDWIIJWIHX-SRZZPIQSSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 400.28, ALogP 4.02, HBA 4, HBD 1, PSA 55.62, QED 0.53
Compound (SMILES): CC/C(=N\CCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: QOOSVIVIJUCMBG-DFKUXCBWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.52, ALogP 6.73, HBA 4, HBD 2, PSA 74.68, QED 0.37
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCCNS(C)(=O)=O)c3)cc12
InChIKey: CYLYPHIGBMPKCK-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 346.41, ALogP 1.86, HBA 5, HBD 2, PSA 96.97, QED 0.66
Compound (SMILES): O=C(C=Cc1ccc(Br)cc1)Nc1cccc2cnccc12
InChIKey: HEWSYCQXZBBREJ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 353.22, ALogP 4.65, HBA 2, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CC(C)(C(N)=O)n1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: BIKYDWLMTPRSQL-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 529.6, ALogP 5.41, HBA 7, HBD 4, PSA 140.95, QED 0.23
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)[nH]n1
InChIKey: RHZSKSYYTVYHHQ-GIJQJNRQSA-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 353.34, ALogP 2.96, HBA 6, HBD 2, PSA 126.42, QED 0.41