lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cccc(F)c1)Nc1cccc(-c2ccc3cn[nH]c3c2)c1
InChIKey: WONUEZVTDVQBDC-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 346.37, ALogP 5.01, HBA 2, HBD 3, PSA 69.81, QED 0.49
Compound (SMILES): COc1cc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc(OC)c1OC
InChIKey: BMBLOFIHDPHYHB-HIXSDJFHSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.43, ALogP 3.29, HBA 6, HBD 1, PSA 82.04, QED 0.49
Compound (SMILES): Cc1ccc(CNc2c(Nc3ccncc3)c(=O)c2=O)cc1C
InChIKey: SOVYWBOZOBVFLP-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 307.35, ALogP 2.65, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): C/C(=N\NC(=O)CCc1ccccc1)C1C(=O)c2ccccc2C1=O
InChIKey: KNYUDPNEPNNBPJ-FYJGNVAPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 334.38, ALogP 2.81, HBA 4, HBD 1, PSA 75.6, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)cc1
InChIKey: SWRRCRBMEGACLH-OEAKJJBVSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a MMP-2 Fluorescence assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.4, ALogP 3.41, HBA 4, HBD 2, PSA 83.45, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2ccc[nH]2)cc1
InChIKey: HSQZGRXVYRTOEB-MDWZMJQESA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 230.23, ALogP 2.37, HBA 4, HBD 2, PSA 83.32, QED 0.48
Compound (SMILES): Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccs3)n2c1
InChIKey: MLCHAFRYTATFCN-LZYBPNLTSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.37, ALogP 2.78, HBA 5, HBD 1, PSA 58.76, QED 0.6
Compound (SMILES): c1ccc(CNc2nc3ccc(-c4ccncc4)cc3s2)cc1
InChIKey: NGDNKYRUKIPCLK-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 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 317.42, ALogP 4.97, HBA 4, HBD 1, PSA 37.81, QED 0.58
Compound (SMILES): O=c1c(/C=N/Nc2ccccc2)c(Sc2nnnn2-c2ccccc2)nc2ccccn12
InChIKey: NUZCQVYXCNJURP-HZHRSRAPSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 440.49, ALogP 3.27, HBA 10, HBD 1, PSA 102.36, QED 0.25
Compound (SMILES): C=Cc1ccc(-c2cccc3nnc(N)n23)cc1
InChIKey: FMIWVLSQXKDNHB-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCQ
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 236.28, ALogP 2.62, HBA 4, HBD 1, PSA 56.21, QED 0.74
Compound (SMILES): O=C(NN=Cc1cc(Br)c(O)c(Br)c1)Nc1ccccc1
InChIKey: TYLZTFWVTCNJKJ-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 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.07, ALogP 4.07, HBA 3, HBD 3, PSA 73.72, QED 0.52
Compound (SMILES): O=C(Nc1cccc(/N=C/c2cc(Cl)cc(Br)c2O)c1)c1ccco1
InChIKey: QWMBWLLSPJNPDR-UFFVCSGVSA-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 419.66, ALogP 5.4, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): NC1CCC(Nc2cc(Cl)nc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: PUYIXDDMOUMMRR-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cccc(Cl)c1
InChIKey: UZFPGFONVYFSRR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK9
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 428.88, ALogP 4.78, HBA 5, HBD 2, PSA 88.49, QED 0.42
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: BRFCREDCMTYIPP-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.35, ALogP 1.22, HBA 5, HBD 2, PSA 89.02, QED 0.49
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1CC
InChIKey: ULGYLIIHFCGDFU-DZHGSHHNSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
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 5 (S1P5) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  36.7 nM (pChEMBL 7.434999942779541)
Descriptors: MW 405.93, ALogP 5.2, HBA 4, HBD 0, PSA 37.6, QED 0.66
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)cnc2N1
InChIKey: QVGIGZLDWCWJDZ-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 210.24, ALogP 2.24, HBA 2, HBD 1, PSA 41.99, QED 0.78
Compound (SMILES): Cc1ccc(F)c(NC(=O)Nc2ccc(-c3coc4c(C#CCN5CCOCC5)cnc(N)c34)cc2)c1
InChIKey: GJKVMXDBPDDFHI-UHFFFAOYSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MST1R
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 499.55, ALogP 4.85, HBA 6, HBD 3, PSA 105.65, QED 0.35
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C3\C(=O)Nc4ccccc43)c(=O)n2C1c1ccc2c(c1)OCO2
InChIKey: UWZVEZQKYZYGLT-VZCXRCSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 489.51, ALogP 1.85, HBA 9, HBD 1, PSA 108.22, QED 0.56
Compound (SMILES): CCNc1nc(C)c(-c2ccnc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)n2)s1
InChIKey: RPMKNQKYFFKBAZ-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 437.57, ALogP 3.75, HBA 8, HBD 2, PSA 86.28, QED 0.61
Compound (SMILES): Cc1cccc(C)c1-n1c(=O)/c(=C/c2ccncc2)s/c1=C(\C#N)C(=O)c1c(C)[nH]c2ccccc12
InChIKey: UBHXRJJQNSIFIN-NSFVSSNYSA-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 = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 490.59, ALogP 4.09, HBA 6, HBD 1, PSA 91.54, QED 0.38
Compound (SMILES): CCn1/c(=N/C(=O)CSC(C)=O)sc2cc(OC)ccc21
InChIKey: DJKDHXHEHWWVKJ-PFONDFGASA-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 324.43, ALogP 2.44, HBA 6, HBD 0, PSA 60.66, QED 0.87
Compound (SMILES): CCN(C(=O)c1cccc2ncccc12)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIKey: IQTTYMYRYLNFSN-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 415.45, ALogP 2.38, HBA 6, HBD 2, PSA 114.08, QED 0.52
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1Br)c1cccnc1
InChIKey: DVESYZFNOVQPBZ-LZYBPNLTSA-N
Target: Krueppel-like factor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13887
Assay: PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput screening assay for inhibitors of kruppel-like factor 5 (KLF5). (Class of assay: confirmatory) [Related pubchem assays: 1700 (Primary screen.), 1834 (Confirmation screen.), 1905 (Counterscreen.), 1858 (Summary AID.)]
Measurement: IC50 = 1708 nM (pChEMBL 5.769999980926514)
Descriptors: MW 320.15, ALogP 2.31, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c(Cl)[nH]c2ccccc12)c1sc2ccccc2c1Cl
InChIKey: JBNHJXLVBXWVIV-ZVBGSRNCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 388.28, ALogP 5.45, HBA 3, HBD 2, PSA 57.25, QED 0.36
Compound (SMILES): CNCCOc1cncc(-c2ccc3[nH]nc(C)c3c2)c1
InChIKey: VYACUCWGDYRIAG-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 282.35, ALogP 2.53, HBA 4, HBD 2, PSA 62.83, QED 0.71
Compound (SMILES): COc1cc(O)oc1/C=N/c1ccc(C(=O)O)cc1
InChIKey: HWJHGIIVWAXMNP-VGOFMYFVSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.23, ALogP 2.44, HBA 5, HBD 2, PSA 92.26, QED 0.82
Compound (SMILES): Nc1ncnc2nc3ccccc3n12
InChIKey: OTDQOKVNUPSUAI-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 185.19, ALogP 0.86, HBA 5, HBD 1, PSA 69.1, QED 0.56
Compound (SMILES): COc1ccc(CCN2C(=O)CC(C(N)=O)S/C2=N\c2ccccc2)cc1
InChIKey: KOEPGAAWKSBMJZ-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.47, ALogP 2.74, HBA 5, HBD 1, PSA 84.99, QED 0.83
Compound (SMILES): COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1
InChIKey: LAYYDXLVQMYGOC-VIJRKPPOSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 496.61, ALogP 0.92, HBA 9, HBD 1, PSA 96.59, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)n[nH]1
InChIKey: BLQYVHBZHAISJM-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 375.48, ALogP 3.17, HBA 6, HBD 2, PSA 72.97, QED 0.71
Compound (SMILES): CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cncn2)ccc1OC
InChIKey: ZUUMBEAYSOTNHT-SSDVNMTOSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 380.4, ALogP 2.92, HBA 8, HBD 0, PSA 87.83, QED 0.44
Compound (SMILES): COc1ccc2c(NC(=O)Nc3cccc(Br)n3)ccnc2c1
InChIKey: UQJQNZHGEVLHST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 373.21, ALogP 4.04, HBA 4, HBD 2, PSA 76.14, QED 0.68
Compound (SMILES): O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(Br)o1
InChIKey: HLEUDUNWWHNOLP-GIJQJNRQSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 359.18, ALogP 3.66, HBA 4, HBD 2, PSA 74.83, QED 0.55
Compound (SMILES): NC(Cc1c[nH]c2ccccc12)C(=O)Nc1cncc(C=Cc2ccncc2)c1
InChIKey: RFVBRKXQYUDGIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 3.64, HBA 4, HBD 3, PSA 96.69, QED 0.47
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3coc4ncnc(N)c34)cc2)c1
InChIKey: GWMATETWMAQOFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase BRSK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDC3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIAA1811
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(-c3ccc(CO)cc3)s1)CC2
InChIKey: XTVULKIROSNNTG-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 542.64, ALogP 5.43, HBA 8, HBD 3, PSA 115.65, QED 0.26
Compound (SMILES): Cc1ccccc1/N=C/c1cccc(O)c1O
InChIKey: ZRCVEOZTIDPZGR-OQLLNIDSSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 227.26, ALogP 3.16, HBA 3, HBD 2, PSA 52.82, QED 0.61
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1CC
InChIKey: ZBLDEBHNTHVKJN-HNPUNDFXSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
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 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50  12900 nM (pChEMBL 4.888999938964844)
Descriptors: MW 367.52, ALogP 4.47, HBA 4, HBD 0, PSA 37.6, QED 0.73
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)c2ccc(-c4ccccc4NS(C)(=O)=O)cc2N3)cc(OC)c1OC
InChIKey: JYRQCAFYZKCCBK-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 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 545.62, ALogP 5.73, HBA 7, HBD 3, PSA 114.99, QED 0.27
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12
InChIKey: YQKMXWUAKZDDLP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7L7X3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TAO1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 6.05, HBA 4, HBD 2, PSA 80.14, QED 0.29
Compound (SMILES): CCN(CC)CCOc1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: XFCOCCMXXFTEEC-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 352.44, ALogP 3.05, HBA 4, HBD 2, PSA 84.24, QED 0.65
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2cccc(F)c2)c(C)n1-c1ccccc1
InChIKey: WXCOJRXKZHRIGE-LPYMAVHISA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 335.38, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccnc1
InChIKey: NYLAUQJTBURUOI-XQNSMLJCSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 330.44, ALogP 3.39, HBA 4, HBD 0, PSA 31.73, QED 0.69
Compound (SMILES): COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c3c(c(C(C)=O)c2O)OC(C(C)(C)O)C3)c(O)c1C(C)=O
InChIKey: BAXWGCKHMROHKQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LO expressed in Escherichia coli MV1190 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 570.68, ALogP 5.68, HBA 9, HBD 5, PSA 153.75, QED 0.18
Compound (SMILES): FC(F)(F)c1ccccc1NC(=S)N/N=C1\CC2CC=CC12
InChIKey: KEWKHWSOEKBVJT-DEDYPNTBSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 325.36, ALogP 3.94, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): C/C(=N\Nc1nc(C)cc(C)n1)c1ccc(C)o1
InChIKey: VFXLQGLEVRJXOZ-LFIBNONCSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 244.3, ALogP 2.83, HBA 5, HBD 1, PSA 63.31, QED 0.67
Compound (SMILES): COc1ccccc1OCC(=O)N/N=C/c1cccc2cccnc12
InChIKey: LKDDSTHUSNJDCN-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 335.36, ALogP 2.77, HBA 5, HBD 1, PSA 72.81, QED 0.56
Compound (SMILES): CC1=NC(=S)NC(c2cccs2)/C1=C(\O)OCC(C)C
InChIKey: XKEPDRQZFSVBFH-ACCUITESSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.44, ALogP 3.58, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Oc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1
InChIKey: FVZQRLHCNICBKC-DEDYPNTBSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 286.33, ALogP 4.38, HBA 3, HBD 1, PSA 37.52, QED 0.55
Compound (SMILES): Oc1c(Cl)cc(Cl)cc1/C=N\c1cc(C(F)(F)F)ccc1N1CCc2ccccc2C1
InChIKey: ZPHAICVFCDDZKO-ULPWCQAASA-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 465.3, ALogP 7.03, HBA 3, HBD 1, PSA 35.83, QED 0.42
Compound (SMILES): CCOC(=O)c1c2ccc(OCC(=O)N/N=C/c3ccc(C)cc3)cc2n2ccccc12
InChIKey: ULGZIELJJFJICI-CVKSISIWSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 13116 nM (pChEMBL 4.880000114440918)
Descriptors: MW 429.48, ALogP 4.11, HBA 6, HBD 1, PSA 81.4, QED 0.27
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3cccc(Cl)c3)nnn2-c2nonc2N)cc1
InChIKey: DTSJGFAHCYJYMM-LSHDLFTRSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 422.84, ALogP 2.63, HBA 9, HBD 2, PSA 137.11, QED 0.37
Compound (SMILES): CC(=O)Nc1cccc(/C(C)=N/NC(=S)NC(C)C)c1
InChIKey: INVWJBAHOMIKRU-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.41, ALogP 2.24, HBA 3, HBD 3, PSA 65.52, QED 0.45
Compound (SMILES): C/C(=N\NC(=O)c1ccc(CN2CCOCC2)cc1)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: USGNESPHTIOJSF-ZTKZIYFRSA-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 456.55, ALogP 3.93, HBA 5, HBD 2, PSA 83.03, QED 0.42
Compound (SMILES): O=C(N/N=C/C(Br)=C/c1ccccc1)c1[nH]nc2c1CCC2
InChIKey: YOXLOCCSYKQCIW-QHSPSIEVSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 359.23, ALogP 3.05, HBA 3, HBD 2, PSA 70.14, QED 0.65
Compound (SMILES): COCCOC1CCC(n2nc(-c3ccc(Nc4nc5cc(C)cc(C)c5o4)cc3)c3c(N)ncnc32)CC1
InChIKey: CFIBXVQLBVNOHW-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 527.63, ALogP 5.72, HBA 10, HBD 2, PSA 126.14, QED 0.24
Compound (SMILES): O=C(N/N=C/c1cccnc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: MHSMZODRCUAHKD-LPYMAVHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): CCO/C(O)=C/C(C)=N/c1cc(C)nn1-c1ccccc1
InChIKey: BHMGYGVYWSWMGC-MAEUFBSDSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 285.35, ALogP 3.71, HBA 5, HBD 1, PSA 59.64, QED 0.67
Compound (SMILES): Oc1ccccc1/C=N/Nc1nc2ccccc2o1
InChIKey: VEWGEYARSOOEBT-OQLLNIDSSA-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 253.26, ALogP 2.98, HBA 5, HBD 2, PSA 70.65, QED 0.56
Compound (SMILES): Clc1ccc(-c2n[nH]cc2-c2ccncn2)cc1Cl
InChIKey: HHHWHXLLZCRLAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 291.14, ALogP 3.84, HBA 3, HBD 1, PSA 54.46, QED 0.78
Compound (SMILES): CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N
InChIKey: GPVFWBNYDOWIIQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 297.32, ALogP 1.26, HBA 6, HBD 2, PSA 113.92, QED 0.86
Compound (SMILES): CN(C)c1ccc(Nc2cc(-c3csc(Br)c3)[nH]n2)cc1
InChIKey: JQAOLPKLHNHEJX-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 363.28, ALogP 4.71, HBA 4, HBD 2, PSA 43.95, QED 0.71
Compound (SMILES): COCC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1O
InChIKey: TVUAJMUUHUHLEM-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 375.41, ALogP 2.36, HBA 9, HBD 3, PSA 112.71, QED 0.35
Compound (SMILES): CCCCNc1c(-c2ccc(SC3CCCCC3)cc2)nc2cnccn12.O=C(O)C(F)(F)F
InChIKey: RZHSIHDUBQWMOB-UHFFFAOYSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PUBCHEM_BIOASSAY: Counterscreen for inhibitors of TLR9-MyD88 binding: fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3709 nM (pChEMBL 5.429999828338623)
Descriptors: MW 380.56, ALogP 6.03, HBA 5, HBD 1, PSA 42.22, QED 0.51
Compound (SMILES): C/N=C1\SC(CC(=O)Nc2ccc(F)cc2F)C(=O)N1/N=C/c1ccc(OC(F)F)c(OC)c1
InChIKey: VGBDYPBIXCJEQO-MSBNVTPASA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 > 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 498.46, ALogP 3.87, HBA 7, HBD 1, PSA 92.59, QED 0.44
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)C1Cc2ccccc2C(=O)O1
InChIKey: VLWNAJYYDLWJMT-FYJGNVAPSA-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 353.45, ALogP 3.44, HBA 4, HBD 2, PSA 62.72, QED 0.38
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1
InChIKey: NHQIDOXOFBWQAN-DJKKODMXSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.27, HBA 6, HBD 3, PSA 108.83, QED 0.49
Compound (SMILES): O=C1C(=NNc2cccc3c(=O)[nH][nH]c(=O)c23)C(c2ccccc2)=NN1c1ccccc1
InChIKey: LGAUPFRHNGMZDU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 424.42, ALogP 2.44, HBA 6, HBD 3, PSA 122.78, QED 0.44
Compound (SMILES): C=CCNC(=S)N/N=C(\C)c1cccnc1
InChIKey: IZBNVOVKJPLERM-NTEUORMPSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 234.33, ALogP 1.46, HBA 3, HBD 2, PSA 49.31, QED 0.36
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc(-c3ccco3)nc3ccccc23)c1
InChIKey: JMIIFJIJWDCOEP-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.4, ALogP 5.36, HBA 3, HBD 1, PSA 55.13, QED 0.54
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)s1
InChIKey: OCVPPRJMAXRWNW-GIDUJCDVSA-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 375.26, ALogP 4.28, HBA 5, HBD 2, PSA 79.56, QED 0.36
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(N)=S
InChIKey: XGUYCRYMNAWFJL-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 365.48, ALogP 1.83, HBA 6, HBD 2, PSA 111.58, QED 0.47
Compound (SMILES): O=c1c(/C=N/c2nc[nH]n2)coc2cc(Br)ccc12
InChIKey: OMRVNYKAJOSISW-LNKIKWGQSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 319.12, ALogP 2.42, HBA 5, HBD 1, PSA 84.14, QED 0.74
Compound (SMILES): CCOc1cc(/C=N\NC(=O)Cc2ccccc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIKey: BONWHZNBACQUGP-QRQIAZFYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 459.55, ALogP 4.41, HBA 5, HBD 2, PSA 89.02, QED 0.35
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: ADKQJBFTTDCCNN-WSDLNYQXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 358.43, ALogP 4.12, HBA 5, HBD 1, PSA 67.24, QED 0.44
Compound (SMILES): Nc1ncnc(Nc2ccc(Cl)cc2)n1
InChIKey: YRZQHIVOIFJEEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 221.65, ALogP 1.85, HBA 5, HBD 2, PSA 76.72, QED 0.81
Compound (SMILES): CCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccccc2OC(F)F)c(=O)n1CCCOC
InChIKey: SSWVXUHRIZUHRC-KLGIMIIGSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 465.52, ALogP 1.97, HBA 7, HBD 1, PSA 93.35, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)Cc2ccc(-c3cccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: MADCXGNPDBWPLM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 374.42, ALogP 4.44, HBA 3, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): CN(C)c1ccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)cc1
InChIKey: OSYFIVGHFZBFOD-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 376.49, ALogP 4.29, HBA 4, HBD 2, PSA 61.02, QED 0.55
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(F)c1
InChIKey: NOXNBNYWEWJUTM-SNAWJCMRSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human FBPase R243A mutant expressed in Escherichia coli BL21 (DE3) using FBP as substrate incubated for 5 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 167.14, ALogP 2.07, HBA 2, HBD 0, PSA 43.14, QED 0.5
Compound (SMILES): CC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1N
InChIKey: RZDNYNCXGHYUOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1B
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 243.27, ALogP 1.23, HBA 5, HBD 1, PSA 77.98, QED 0.8
Compound (SMILES): Cc1ccc(Cn2cc(-c3ccc4[nH]ncc4c3)nn2)c(C)c1
InChIKey: OPOGDZANLATWGS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZL6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKD2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 3.49, HBA 4, HBD 1, PSA 59.39, QED 0.63
Compound (SMILES): CCc1ccc(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GITOPQDBQPVBNB-ATVHPVEESA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 283.33, ALogP 3.99, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): CC/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1CC
InChIKey: BHGYVGCYQCKBRO-VNSYZNKPSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 436.54, ALogP 3.86, HBA 6, HBD 1, PSA 79.84, QED 0.57
Compound (SMILES): Cc1cccc(/N=C2/Sc3nc4c(C)c(C)ccc4cc3CN2CCN2CCOCC2)c1
InChIKey: FRJAILGXXXSCHA-CYYJNZCTSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 446.62, ALogP 5.09, HBA 5, HBD 0, PSA 40.96, QED 0.56
Compound (SMILES): C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1c[nH]c2ccccc12
InChIKey: MACAZAICUYXHTF-WQRHYEAKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 294.31, ALogP 3.91, HBA 4, HBD 2, PSA 83.32, QED 0.43
Compound (SMILES): O=C1NCc2c(Br)cccc21
InChIKey: TYRICULVJRGSTL-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 > 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 212.05, ALogP 1.69, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccccc3)C(=S)N/2C(=O)c2ccc(Cl)cc2)cc1
InChIKey: USQMHIHTNWBJRO-QPNRKFHMSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 555.06, ALogP 7.06, HBA 6, HBD 0, PSA 66.73, QED 0.24
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccccn2)cc1
InChIKey: IOJNPSPGHUEJAQ-FOCLMDBBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Binding affinity to human recombinant MAOB
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 226.28, ALogP 3.56, HBA 4, HBD 0, PSA 40.85, QED 0.75
Compound (SMILES): COc1ccc(-c2cc(C(=O)N(C3CCCCC3)C3CCCCC3)no2)cc1
InChIKey: RFMKOOPRTSYQNO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at S1P2 receptor (unknown origin)
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.5, ALogP 5.46, HBA 4, HBD 0, PSA 55.57, QED 0.69
Compound (SMILES): Cn1cc(Nc2ncc(Cl)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: ZKLJKKASNXVQBZ-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 343.78, ALogP 2.45, HBA 7, HBD 3, PSA 110.75, QED 0.66
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CO)n3cc(CCCSC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCN=C(N)N)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: UINMUNMSVHZTGM-FGZCRSDWSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Mus musculus
UniProt: P24822
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits from a small molecule inhibitors of mouse intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1306.78
Compound (SMILES): O=[N+]([O-])c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: SZXLLFMXEKZWSA-LICLKQGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: PUBCHEM_BIOASSAY: Dose Response validation of uHTS RPN11 inhibitor hits using a Thrombin Fluorescence Polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 280.29, ALogP 3.52, HBA 4, HBD 2, PSA 83.32, QED 0.44
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: ISVHLTLEHRZKJC-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 359.39, ALogP 4.42, HBA 5, HBD 3, PSA 106.07, QED 0.5
Compound (SMILES): COc1cccc(NC(=S)N/N=C2/CCCCc3ccccc32)c1
InChIKey: QIXVLLKJHLHITP-UZYVYHOESA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.46, ALogP 4.11, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): O=C(Cc1cccs1)N/N=C/C=C\c1ccco1
InChIKey: HTQHGHNAJKTWPN-CQMNRWPUSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 260.32, ALogP 2.7, HBA 4, HBD 1, PSA 54.6, QED 0.66
Compound (SMILES): Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)SC5CS(=O)(=O)CC54)cc3)sc2c1
InChIKey: VJSXQLSQRFNGLH-BZZOAKBMSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 515.64, ALogP 3.74, HBA 7, HBD 1, PSA 117, QED 0.55
Compound (SMILES): O=c1sn(-c2ccc3c(c2)OCO3)c(=O)n1Cc1ccccc1
InChIKey: PXWXNAFIGGDIKD-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 328.35, ALogP 1.84, HBA 7, HBD 0, PSA 62.46, QED 0.74
Compound (SMILES): COc1cccc(C(C)NC(=O)c2cnc(-c3ccncc3)s2)c1
InChIKey: LWBSSNRDDDFHSH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 339.42, ALogP 3.7, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): Cc1cccc(C(=O)Oc2ccc(/C=N/O)cc2)c1
InChIKey: SBSNFTNBYLAUII-MHWRWJLKSA-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 255.27, ALogP 3.02, HBA 4, HBD 1, PSA 58.89, QED 0.3
Compound (SMILES): Cc1cccc(/N=C2\C(Cl)=C(O)OC2OC(=O)c2ccco2)c1
InChIKey: YTRYQLIIEHZXCP-QGOAFFKASA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 333.73, ALogP 3.84, HBA 6, HBD 1, PSA 81.26, QED 0.86