lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1nn(-c2ccccc2)c(O)c1/C=N/c1ccccc1
InChIKey: HDLWQUCLTJEXDA-CPNJWEJPSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 307.35, ALogP 3.73, HBA 5, HBD 1, PSA 59.64, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1ccccc1F
InChIKey: SJHNCEZKOYCERN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 368.39, ALogP 3.83, HBA 4, HBD 2, PSA 78.76, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(/C=N/NC(=O)Cc3nnc(N)s3)o2)cc1Cl
InChIKey: UNJGYMZFKKOMBA-UFWORHAWSA-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 391.84, ALogP 2.74, HBA 8, HBD 2, PSA 115.63, QED 0.49
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1cccc(C(F)(F)F)c1
InChIKey: PRJBGDGFYLVJNS-FOKLQQMPSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.32, ALogP 4.33, HBA 3, HBD 2, PSA 61.69, QED 0.54
Compound (SMILES): COc1cccc(/C=N/NC(N)=S)c1OCc1cccc(Cl)c1
InChIKey: GHYNVHHGNITEER-DJKKODMXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 349.84, ALogP 3.09, HBA 4, HBD 2, PSA 68.87, QED 0.48
Compound (SMILES): Cc1ccc2nc(CSc3ccc4ccccc4n3)cc(=O)n2c1
InChIKey: WXVFUCSTOHRKSP-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 = 54130 nM (pChEMBL 4.269999980926514)
Descriptors: MW 333.42, ALogP 3.84, HBA 5, HBD 0, PSA 47.26, QED 0.53
Compound (SMILES): COc1ccc(O)c(/C=N/NC(=S)Nc2cccnc2)c1
InChIKey: NYWJPDOBBYTDTL-LZYBPNLTSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.36, ALogP 2.12, HBA 5, HBD 3, PSA 78.77, QED 0.46
Compound (SMILES): Cc1ccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: LVECPYVAIBNSRV-UHFFFAOYSA-N
Target: 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 469.55, ALogP 6.7, HBA 5, HBD 3, PSA 92.93, QED 0.27
Compound (SMILES): Cc1ccccc1Nc1nccc(-c2c(-c3cccc(NC(=O)c4ccccc4)c3)nc3sccn23)n1
InChIKey: KEZAHTDTAWUZDU-UHFFFAOYSA-N
Target: 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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.6, ALogP 6.82, HBA 7, HBD 2, PSA 84.21, QED 0.26
Compound (SMILES): O=C1NCC(O)=C1/C=N/c1ccccc1O
InChIKey: VNBXRKZYFYQNSN-LFYBBSHMSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 218.21, ALogP 1.04, HBA 4, HBD 3, PSA 81.92, QED 0.65
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc2cc[nH]c12
InChIKey: XRLYSOSWDPXXAX-GIJQJNRQSA-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 324.3, ALogP 2.55, HBA 5, HBD 3, PSA 120.62, QED 0.39
Compound (SMILES): O=C(N/N=C\c1ccc(OC(=O)c2ccco2)cc1)c1ccc(Cl)cc1
InChIKey: UNJFNYFDXAQKAA-MTJSOVHGSA-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.78, ALogP 3.92, HBA 5, HBD 1, PSA 80.9, QED 0.32
Compound (SMILES): Cc1cc(C)n(Cc2ccc(C(=O)N/N=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)o2)n1
InChIKey: XMDCFXNTELLNKR-FSJBWODESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 433.42, ALogP 4.07, HBA 8, HBD 1, PSA 128.7, QED 0.27
Compound (SMILES): CC(C)NC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: BJQBEJYZFPIBCQ-SAPNQHFASA-N
Target: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 275.42, ALogP 2.99, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CCNCC2)c(O)c1
InChIKey: AEYLJTAIDDIOBA-UHFFFAOYSA-N
Target: 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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 277.32, ALogP 0.79, HBA 4, HBD 3, PSA 81.67, QED 0.76
Compound (SMILES): Cc1nnc(-c2cc3c(Oc4ccc(C(F)(F)F)cc4)cncc3s2)o1
InChIKey: IMHKMKWSWHFKTM-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK3
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 377.35, ALogP 5.47, HBA 6, HBD 0, PSA 61.04, QED 0.47
Compound (SMILES): COc1ccc(/C=N/NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(OC)c1OC
InChIKey: NNDDAJQUYLISPP-ODCIPOBUSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 430.42, ALogP -0.39, HBA 11, HBD 1, PSA 130.97, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cccc(Nc2ncc3ccn(-c4ccccc4)c3n2)c1
InChIKey: YEHCNYAQEBQCCS-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 365.42, ALogP 2.81, HBA 6, HBD 2, PSA 102.9, QED 0.58
Compound (SMILES): Cc1cc(Cl)ccc1NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1
InChIKey: OWDRQHVEJIYVOI-UHFFFAOYSA-N
Target: 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 425.94, ALogP 3.9, HBA 3, HBD 4, PSA 73.39, QED 0.38
Compound (SMILES): O=C(O)C1(Cn2cccn2)CC1
InChIKey: PAWQPEDNWKHQNR-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 - set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 166.18, ALogP 0.75, HBA 3, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): C=C1c2ccccc2CC(CCN(C)C)c2ccccc21
InChIKey: ODNWXHGQXNJQFP-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 277.41, ALogP 4.34, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): C/C(=N\NC(=S)NCc1ccccc1)c1ccc(C)o1
InChIKey: SZLBLKNBROKXFI-SFQUDFHCSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 287.39, ALogP 2.98, HBA 3, HBD 2, PSA 49.56, QED 0.52
Compound (SMILES): COc1ccc2c(c1)c(/C=N/Nc1nc3ccccc3[nH]1)c(C)n2C
InChIKey: PHJNKOWGNPGLCE-RGVLZGJSSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.4, ALogP 3.82, HBA 5, HBD 2, PSA 67.23, QED 0.44
Compound (SMILES): CCOc1ccc(C(=O)CC(C(=O)O)c2cn(C)c3ccccc23)cc1
InChIKey: MQKJFUNACPJMRQ-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 351.4, ALogP 4.02, HBA 4, HBD 1, PSA 68.53, QED 0.65
Compound (SMILES): O=C(CNc1ccc(Cl)cc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O
InChIKey: ZOZYNNMWDRRVCG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 81.07 nM (pChEMBL 7.090000152587891)
Descriptors: MW 404.86, ALogP 3.9, HBA 5, HBD 2, PSA 76.02, QED 0.53
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)c1
InChIKey: GMAAJDOWKUTLHA-FSJBWODESA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 5953 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.46, ALogP 1.64, HBA 11, HBD 2, PSA 149.58, QED 0.3
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1ccc(-c2ccc(Cl)cc2)o1
InChIKey: ZSLDBYDRXFTYPD-GATIEOLUSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.87, ALogP 3.73, HBA 9, HBD 2, PSA 137.36, QED 0.29
Compound (SMILES): Nc1ccc(-c2csc3c(C=Cc4nc5ccccc5[nH]4)cnc(N)c23)cc1
InChIKey: QXRJBJVCBQSLTA-UHFFFAOYSA-N
Target: 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 383.48, ALogP 5.17, HBA 5, HBD 3, PSA 93.61, QED 0.37
Compound (SMILES): Nn1cnnc1N/N=C/c1cc([N+](=O)[O-])c(Cl)cc1Cl
InChIKey: BVAASXBABQMVSH-QLKAYGNNSA-N
Target: 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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 316.11, ALogP 1.65, HBA 8, HBD 2, PSA 124.26, QED 0.38
Compound (SMILES): Cc1ccc(/C(O)=C/C2=NCC(C)NC2=O)cc1
InChIKey: FGDQBHPBLLRSDR-QPEQYQDCSA-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 244.29, ALogP 1.85, HBA 3, HBD 2, PSA 61.69, QED 0.78
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2ccccc2Cl)cc1COc1c(F)c(F)c(F)c(F)c1F
InChIKey: ASNLAYKMGMXPSY-JNNAGZRYSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 484.81, ALogP 5.39, HBA 4, HBD 1, PSA 59.92, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1ccc(F)cc1
InChIKey: DNRSNRAJLOLILI-RQZCQDPDSA-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 276.7, ALogP 3.24, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): Cc1cccc(CNc2cc(-c3c[nH]c4ncccc34)cc(Cl)n2)c1C
InChIKey: PWIKZIKRKUUHRB-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 362.86, ALogP 5.51, HBA 3, HBD 2, PSA 53.6, QED 0.47
Compound (SMILES): COc1cc(/C=N/Nc2ccccn2)ccc1OCC(C)C
InChIKey: IGEFMKNAQJPRFA-YBFXNURJSA-N
Target: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 299.37, ALogP 3.57, HBA 5, HBD 1, PSA 55.74, QED 0.63
Compound (SMILES): N#CC(c1ccsc1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: XNYSKUXJMIQJBB-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 6. (Class of assay: confirmatory) 
Measurement: IC50  417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.33, ALogP 4.92, HBA 5, HBD 0, PSA 58.68, QED 0.46
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1sc2ccccc2c1Cl
InChIKey: YDKKYJCEFVDZFF-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. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 399.93, ALogP 5.33, HBA 6, HBD 0, PSA 47.78, QED 0.34
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1
InChIKey: LSFLAQVDISHMNB-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 453.59, ALogP 5.31, HBA 6, HBD 1, PSA 69.2, QED 0.41
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Br)cc2)cnn1-c1ccccc1
InChIKey: XGOAMKIHJBMTBL-KEBDBYFISA-N
Target: 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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 403.67, ALogP 4.09, HBA 5, HBD 1, PSA 59.28, QED 0.53
Compound (SMILES): Cn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5ccc(OC(F)F)cc5)cc4)csc23)cn1
InChIKey: XOOAAYRIVATZNM-UHFFFAOYSA-N
Target: 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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 506.54, ALogP 6.19, HBA 7, HBD 3, PSA 107.09, QED 0.25
Compound (SMILES): CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c2ccccc2)cc1
InChIKey: PECPRCSSCYKLHZ-MTDXEUNCSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 548.58, ALogP 4.6, HBA 8, HBD 1, PSA 144.35, QED 0.16
Compound (SMILES): O=Cc1s/c(=N\S(=O)(=O)c2ccccc2)n(CCCCl)c1Cl
InChIKey: LLKYUKDABCWPOE-SSZFMOIBSA-N
Target: 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 379.29, ALogP 2.93, HBA 5, HBD 0, PSA 68.5, QED 0.57
Compound (SMILES): N#CC(c1ccc([N+](=O)[O-])cc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: CCPGTILODDNVML-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 6. (Class of assay: confirmatory) 
Measurement: IC50  303 nM (pChEMBL 6.519000053405762)
Descriptors: MW 430.85, ALogP 4.66, HBA 6, HBD 0, PSA 101.82, QED 0.34
Compound (SMILES): N#C/C(=C/Nc1ccccc1Cl)C(N)=S
InChIKey: CCOAPAVWBREFTR-SREVYHEPSA-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 237.72, ALogP 2.45, HBA 3, HBD 2, PSA 61.84, QED 0.48
Compound (SMILES): CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1
InChIKey: RITAVMQDGBJQJZ-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 386.48, ALogP 4.64, HBA 4, HBD 2, PSA 70.67, QED 0.52
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc3ccccc3c2)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIKey: YXLUSRLFRMLITL-VULFUBBASA-N
Target: 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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.43, ALogP 4.71, HBA 7, HBD 1, PSA 115.95, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(C(=O)N/N=C/c3cccnc3)c3cc(C)cc(C)c3n2)cc1
InChIKey: HYWPLTBXRYZWMN-JFLMPSFJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 410.48, ALogP 4.69, HBA 5, HBD 1, PSA 76.47, QED 0.38
Compound (SMILES): Fc1ccccc1/C=N/NC(=S)Nc1ccc(Cl)cc1Cl
InChIKey: KVHRLKBZRBQJDR-QGMBQPNBSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 342.23, ALogP 4.45, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): COc1cccc(/C=N/NC(=S)NCCc2ccccc2)c1
InChIKey: ADVFVUGGIVBCCS-CPNJWEJPSA-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 313.43, ALogP 2.74, HBA 3, HBD 2, PSA 45.65, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIKey: PKJQTUOSQCUABE-KEBDBYFISA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 333.35, ALogP 3.04, HBA 5, HBD 1, PSA 72.81, QED 0.59
Compound (SMILES): C=CCNC(=S)N/N=C/c1ccc(OCc2ccccc2)cc1
InChIKey: SCNLBENVNUGTGE-DEDYPNTBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.44, ALogP 3.25, HBA 3, HBD 2, PSA 45.65, QED 0.35
Compound (SMILES): CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1
InChIKey: DWCBRPLWSSTXRO-PGMHBOJBSA-N
Target: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 416.89, ALogP 3.7, HBA 9, HBD 1, PSA 94.29, QED 0.22
Compound (SMILES): COc1ccc(C(=O)N2c3ccccc3Sc3c(Cl)cncc32)cc1
InChIKey: GLMWKEAUVZDGKE-UHFFFAOYSA-N
Target: 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 368.85, ALogP 5.19, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): Cc1ccc(/C=N/NC(=O)C2CC(=O)N(c3ccccc3)C2)s1
InChIKey: KCNUZIAKHUHBSE-VCHYOVAHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 327.41, ALogP 2.56, HBA 4, HBD 1, PSA 61.77, QED 0.69
Compound (SMILES): Cc1cccc(-n2c(C)cc(/C=N/NC(N)=S)c2C)c1
InChIKey: RHWDDZXJHUIEOE-RQZCQDPDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 286.4, ALogP 2.57, HBA 3, HBD 2, PSA 55.34, QED 0.52
Compound (SMILES): C/N=C1/S/C(=C\c2cc(C)n(Cc3ccc(F)cc3F)c2C)C(=O)N1C
InChIKey: VESUFDNZWWWBJF-ASQDTRPBSA-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 4 (S1P4): Sphingosine 1-Phosphate Receptor 2 (S1P2) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  13100 nM (pChEMBL 4.882999897003174)
Descriptors: MW 375.44, ALogP 3.96, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1
InChIKey: XQWSXOBTGZVEHM-DPVRZMGRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 491.39, ALogP 4.64, HBA 5, HBD 1, PSA 66.29, QED 0.5
Compound (SMILES): Cc1cc(=O)n2ccc(CN(C)C)c(O)c2n1
InChIKey: RGNHKJWHFIPHIM-UHFFFAOYSA-N
Target: 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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 233.27, ALogP 0.77, HBA 5, HBD 1, PSA 57.84, QED 0.83
Compound (SMILES): Nc1ncnc2scc(C(=O)Nc3ccc(NC(=O)Nc4ccccc4)cc3)c12
InChIKey: VUHZDNOPEVGHEO-UHFFFAOYSA-N
Target: 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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 404.46, ALogP 4.17, HBA 6, HBD 4, PSA 122.03, QED 0.41
Compound (SMILES): CC1CCCN(C(=O)c2ccc(CNc3c(N4CCCCC4)c(=O)c3=O)cc2)C1
InChIKey: JIJQXZUFUZUPBC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 395.5, ALogP 2.76, HBA 5, HBD 1, PSA 69.72, QED 0.79
Compound (SMILES): CC(=O)Nc1cccc(CNc2c(Nc3ccc4[nH]ncc4c3)c(=O)c2=O)c1
InChIKey: SHENEEFOURUIBP-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 375.39, ALogP 2.47, HBA 6, HBD 4, PSA 115.98, QED 0.38
Compound (SMILES): O=C(Nc1nc2ccsc2c(=O)s1)c1cccs1
InChIKey: UYABJICFUFATTB-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 294.38, ALogP 3.03, HBA 6, HBD 1, PSA 59.06, QED 0.79
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc[nH]n2)cc1COc1ccc(Cl)cc1
InChIKey: KQJKAAYMBDKJCB-SSDVNMTOSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 384.82, ALogP 3.41, HBA 5, HBD 2, PSA 88.6, QED 0.48
Compound (SMILES): C(=Cc1ccc2nccn2n1)c1ccccc1
InChIKey: GIMMCSLNUXYLSO-UHFFFAOYSA-N
Target: 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 = 100000 nM (pChEMBL 4)
Descriptors: MW 221.26, ALogP 2.9, HBA 3, HBD 0, PSA 30.19, QED 0.67
Compound (SMILES): CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)cccc1C2=O
InChIKey: XUWPJKDMEZSVTP-UHFFFAOYSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PUBCHEM_BIOASSAY: Absorbance-based biochemical high throughput dose response assay for activators of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: EC50 = 21040 nM (pChEMBL 4.679999828338623)
Descriptors: MW 300.27, ALogP 1.17, HBA 6, HBD 1, PSA 89.9, QED 0.72
Compound (SMILES): Cc1ccc(/C=N/n2c(S)nnc2C2CCCCC2)o1
InChIKey: CSMZUQKOOWVLMT-OQLLNIDSSA-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 290.39, ALogP 3.4, HBA 6, HBD 1, PSA 56.21, QED 0.7
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c(O)c1
InChIKey: XYPSMTZLBJAMNC-KGENOOAVSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 356.5, ALogP 3.24, HBA 4, HBD 3, PSA 59.89, QED 0.4
Compound (SMILES): COc1ccc(/C=N\NC(=O)c2c(C)nc3ccc(Br)cn23)cc1
InChIKey: VLQLREBXDINPJM-OCKHKDLRSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 387.24, ALogP 3.18, HBA 5, HBD 1, PSA 67.99, QED 0.55
Compound (SMILES): CN(C)CCCOc1cc(-c2ccncc2)cc2[nH]nc(N)c12
InChIKey: SELXDFVNFMEQCP-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 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 311.39, ALogP 2.54, HBA 5, HBD 2, PSA 80.06, QED 0.68
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=S)NC)c(O)c1
InChIKey: JKINYHZVWPTNHP-OQLLNIDSSA-N
Target: 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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 280.4, ALogP 1.67, HBA 4, HBD 3, PSA 59.89, QED 0.43
Compound (SMILES): Cc1ccc(C(C#N)c2c(Br)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: YHRSHYPEMSYDSM-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 6. (Class of assay: confirmatory) 
Measurement: IC50  219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 444.33, ALogP 5.17, HBA 4, HBD 0, PSA 58.68, QED 0.44
Compound (SMILES): CC(=O)NCC/N=C(\C)c1sc2ccccc2c1O
InChIKey: CMCMWVDGRBJHLE-OQLLNIDSSA-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 276.36, ALogP 2.55, HBA 4, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): C#CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(F)ccc21
InChIKey: XHEATJAAAMIVPU-PEZBUJJGSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 322.39, ALogP 2.18, HBA 5, HBD 0, PSA 51.43, QED 0.81
Compound (SMILES): COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1
InChIKey: ZXHJBZNJUGTASZ-VULFUBBASA-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 445.52, ALogP 4.05, HBA 8, HBD 1, PSA 85, QED 0.45
Compound (SMILES): CC(C)NC1=NNC(=O)C1=Cc1cc2ccccc2[nH]1
InChIKey: JVURXNNRGXPWGP-UHFFFAOYSA-N
Target: 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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.32, ALogP 1.99, HBA 3, HBD 3, PSA 69.28, QED 0.73
Compound (SMILES): O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cccc(O)c1
InChIKey: NZNXWFXUGFQKDQ-KGENOOAVSA-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 = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 332.36, ALogP 3.95, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: TYOLLYXXIYYKAX-VXLYETTFSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 343.38, ALogP 2.97, HBA 5, HBD 2, PSA 104.83, QED 0.5
Compound (SMILES): Cn1cc(-c2cnn3c(N)c(-c4ccc(NC(=O)Nc5cccc(C(F)(F)F)c5)cc4)cnc23)cn1
InChIKey: UOOZSMNSBYVUGZ-UHFFFAOYSA-N
Target: 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 492.47, ALogP 5.04, HBA 7, HBD 3, PSA 115.16, QED 0.33
Compound (SMILES): COc1ccc2c(c1)c(C(=O)N/N=C/c1ccc(O)c(O)c1)c(C)n2C
InChIKey: GRSYYSJWKKXZNH-KEBDBYFISA-N
Target: 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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 353.38, ALogP 2.67, HBA 6, HBD 3, PSA 96.08, QED 0.38
Compound (SMILES): N#CC(c1nc2ccccc2s1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: HSDDURGFEAIWJW-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 6. (Class of assay: confirmatory) 
Measurement: IC50  186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 442.93, ALogP 5.36, HBA 6, HBD 0, PSA 71.57, QED 0.38
Compound (SMILES): Cc1cc(C)cc(-n2c(C)cc(/C=N\NC(=O)COc3cccc4cccnc34)c2C)c1
InChIKey: IWMJFDFRVMQHEX-MBTHVWNTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 426.52, ALogP 4.79, HBA 5, HBD 1, PSA 68.51, QED 0.36
Compound (SMILES): Br.Cc1cs/c(=N\c2ccccc2)n1Cc1ccco1
InChIKey: ZETSGDBDLIQXOP-YFKNTREVSA-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 = 14988.9 nM (pChEMBL 4.820000171661377)
Descriptors: MW 270.36, ALogP 3.73, HBA 4, HBD 0, PSA 30.43, QED 0.71
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(Cl)cc(C)c5o4)c(F)c3)c3c(N)ncnc32)CC1
InChIKey: DMSXWHFOVKIEKR-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 566.04, ALogP 6.21, HBA 10, HBD 2, PSA 126.14, QED 0.21
Compound (SMILES): Cc1csc(NC(=O)c2sc3nc4c(cc3c2N)CN(C)CC4)n1
InChIKey: RLCPHRFZIIZPBC-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 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 359.48, ALogP 2.88, HBA 7, HBD 2, PSA 84.14, QED 0.73
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: FGSVLADZCDNNOC-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1
InChIKey: DYGMQSSRLXYBCP-DTQAZKPQSA-N
Target: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.35, ALogP 4.3, HBA 2, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1c(F)cccc1F
InChIKey: HRBNRYAYRGUGDR-VXLYETTFSA-N
Target: 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 311.4, ALogP 3.49, HBA 2, HBD 2, PSA 36.42, QED 0.51
Compound (SMILES): Cc1ccc(/C=N/NC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIKey: AXWYIEFZXFZMML-CIAFOILYSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.26, ALogP 4.61, HBA 3, HBD 1, PSA 50.69, QED 0.44
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nccs3)c2c1
InChIKey: DVWFMBFZDOBWAD-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 241.28, ALogP 1.94, HBA 6, HBD 1, PSA 80.52, QED 0.71
Compound (SMILES): COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3)nc(-n3nc(C)cc3C)n2)cc(OC)c1OC
InChIKey: CJKCFLYRDSJZME-VULFUBBASA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 488.55, ALogP 4.2, HBA 11, HBD 2, PSA 120.6, QED 0.26
Compound (SMILES): Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1Nc1ccc(OCC(N)=O)cc1
InChIKey: ZVWRFVCNQOECJS-UHFFFAOYSA-N
Target: 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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 428.47, ALogP 1.78, HBA 8, HBD 4, PSA 162.32, QED 0.42
Compound (SMILES): Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)nc2ccccc12
InChIKey: NNWFDORZRKRZBL-CXUHLZMHSA-N
Target: 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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 296.29, ALogP 3.49, HBA 6, HBD 1, PSA 93.56, QED 0.45
Compound (SMILES): COCCNC(=S)N/N=C(\C)c1ccc(O)cc1
InChIKey: SMSHEMNTRBQKDX-NTEUORMPSA-N
Target: 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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 267.35, ALogP 1.23, HBA 4, HBD 3, PSA 65.88, QED 0.32
Compound (SMILES): COc1cc(/C=N/Nc2nc(C)nc3c2cnn3-c2ccccc2)ccc1O
InChIKey: QVZJKGXVIWDRGT-SRZZPIQSSA-N
Target: 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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.4, ALogP 3.28, HBA 8, HBD 2, PSA 97.45, QED 0.41
Compound (SMILES): O=C1c2sccc2-c2cccc3cccc1c23
InChIKey: ASKVIPVMVGMOAM-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 236.29, ALogP 4.11, HBA 2, HBD 0, PSA 17.07, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(Nc2ccc3[nH]nc(N)c3c2)cc1
InChIKey: YZHOOLPUTYUPEQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 317.37, ALogP 2.26, HBA 5, HBD 4, PSA 112.9, QED 0.59
Compound (SMILES): O=C(O)Cc1ccc(/N=N/c2c(O)c(C(=O)O)cc3ccccc23)cc1
InChIKey: UNQQNQMZKMGLBJ-QZQOTICOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 350.33, ALogP 4.29, HBA 5, HBD 3, PSA 119.55, QED 0.59
Compound (SMILES): O=C(N/N=C/c1cccs1)c1[nH]nc2c1CCC2
InChIKey: RHTNOJVNXRSZGT-NTUHNPAUSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 260.32, ALogP 1.72, HBA 4, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): Cc1cc(C)nc(N/N=C/c2ccccc2OCc2cccc(Br)c2)n1
InChIKey: KHRMNVGQZCBMLD-WSDLNYQXSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 411.3, ALogP 4.88, HBA 5, HBD 1, PSA 59.4, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)cc1O
InChIKey: CXMBHGPYRUWOBB-BUVRLJJBSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 387.44, ALogP 4.05, HBA 5, HBD 2, PSA 75.85, QED 0.39
Compound (SMILES): O=C1Oc2ccccc2C(=O)/C1=C/N1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)SC1=S
InChIKey: DJFUFNNDOAUACG-FUVGAYRCSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of N-terminal 6x-His-tagged recombinant human SOS1 catalytic domain (residues 564 to 1049 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in 50 nM SOS1-mediated GDP/GTP nucleotide exchange upon 2 uM N-terminal-GST-tagged H-Ras (1 to 166 residues) by BODIPY-FL-GDP dissociation assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 438.44, ALogP 3.48, HBA 8, HBD 0, PSA 106.82, QED 0.14
Compound (SMILES): COC(=O)c1cc(=O)n(Cc2ccco2)/c(=N/c2ccc(F)cc2)s1
InChIKey: MKUHHHLHGUCERV-ZPHPHTNESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 360.37, ALogP 2.71, HBA 7, HBD 0, PSA 73.8, QED 0.67
Compound (SMILES): O=C(N/N=C/C=C\c1ccco1)c1cccs1
InChIKey: YABRUOZHPIBVBK-RRRSZIBASA-N
Target: 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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 246.29, ALogP 2.77, HBA 4, HBD 1, PSA 54.6, QED 0.67