lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)ccc1-n1c2cc(Cl)ccc2c(=O)c2c(N)nc(N)nc21
InChIKey: GXFGHUNNGNQSMQ-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 367.8, ALogP 2.77, HBA 7, HBD 3, PSA 120.05, QED 0.44
Compound (SMILES): Cc1ccc2occ(/C=N/NC(=O)[C@@H](N)Cc3ccccc3)c(=O)c2c1.Cl
InChIKey: RTAOOOFYMAHJLE-VKKIAPDGSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 349.39, ALogP 2.12, HBA 5, HBD 2, PSA 97.69, QED 0.54
Compound (SMILES): O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)c1ccc(O)cc1
InChIKey: WOVDIZKRMKBTGE-UFWORHAWSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 342.74, ALogP 2.92, HBA 5, HBD 2, PSA 91.9, QED 0.57
Compound (SMILES): COc1cc(N/N=C/c2ccccc2O)ncn1
InChIKey: KWHBUWIPMKCGAI-VIZOYTHASA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 244.25, ALogP 1.64, HBA 6, HBD 2, PSA 79.63, QED 0.63
Compound (SMILES): CS(=O)(=O)Nc1ccc(/C(N)=N/OC(=O)c2ccccc2Cl)cc1
InChIKey: GFYZFVZMJBIHMN-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) 
Measurement: IC50 = 69060 nM (pChEMBL 4.159999847412109)
Descriptors: MW 367.81, ALogP 2.19, HBA 5, HBD 2, PSA 110.85, QED 0.36
Compound (SMILES): Cc1cc(C)cc(/N=C/c2[nH]c3ccc(Br)c(Cl)c3c2O)c1
InChIKey: KSVYRFOUMFJHFK-DNTJNYDQSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 377.67, ALogP 5.66, HBA 2, HBD 2, PSA 48.38, QED 0.56
Compound (SMILES): CC(CCOc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: GXTVQAPXQFZGLW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 328.36, ALogP 3.46, HBA 5, HBD 0, PSA 65.74, QED 0.79
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: UGBITCZJVFUONY-DHRITJCHSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 452.74, ALogP 6.01, HBA 2, HBD 2, PSA 57.25, QED 0.29
Compound (SMILES): COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)c2ccc(Cl)cc2)cc(OC)c1OC
InChIKey: VYDWXPSVGKFSAK-VULFUBBASA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 468.89, ALogP 4.35, HBA 7, HBD 1, PSA 95.45, QED 0.23
Compound (SMILES): CC(N)COc1cnc(Cl)c(C=Cc2ccncc2)c1
InChIKey: OHPRWVPOPFGLJG-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 289.77, ALogP 3.03, HBA 4, HBD 1, PSA 61.03, QED 0.86
Compound (SMILES): Cc1c(C(=O)N/N=C/C(C)C)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: XBXWCOYVHOGGDY-VIZOYTHASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 288.31, ALogP 2.76, HBA 4, HBD 2, PSA 100.39, QED 0.51
Compound (SMILES): OC(COc1cncc(C=Cc2ccncc2)c1)Cc1c[nH]c2ccccc12
InChIKey: WYLVFMBGPRCDQF-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.11, HBA 4, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc2c(c1)OCO2)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: MSNRYQLOMIQMBP-DHRITJCHSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 396.41, ALogP 3.79, HBA 6, HBD 1, PSA 85.7, QED 0.42
Compound (SMILES): Cc1ccc(O)c(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1
InChIKey: JVGYVWIHLXCCDF-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 362.39, ALogP 4.66, HBA 5, HBD 2, PSA 95.96, QED 0.39
Compound (SMILES): OC1=C(/C=N/c2ccc3c(c2)OCO3)CCc2ccccc21
InChIKey: PDICAZYAWFUCRU-VXLYETTFSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 293.32, ALogP 4.03, HBA 4, HBD 1, PSA 51.05, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(C(=O)N(CCN)CCO)c2)n1
InChIKey: XMEBXAAIDQRNQS-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.63, ALogP 4.36, HBA 6, HBD 4, PSA 125.51, QED 0.28
Compound (SMILES): Sc1nnc(-c2cccnc2)n1/N=C/c1ccc(Br)s1
InChIKey: NFFANRPUQGNVSX-VIZOYTHASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 366.27, ALogP 3.34, HBA 7, HBD 1, PSA 55.96, QED 0.57
Compound (SMILES): Fc1cccc(-c2c[nH]c3ncccc23)c1
InChIKey: JIYNLLZDWHPTOM-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 212.23, ALogP 3.37, HBA 1, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1Cl
InChIKey: OWRXHGAFWZFFCW-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 479.95, ALogP 3.55, HBA 9, HBD 3, PSA 123.7, QED 0.42
Compound (SMILES): Cn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: SEZWJJJSIXKMJH-LICLKQGHSA-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 = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 290.33, ALogP 2.9, HBA 5, HBD 2, PSA 70.89, QED 0.45
Compound (SMILES): COc1cccc(/C=N/n2c(SC)nnc2-c2ccccc2)c1O
InChIKey: XCISAXFAJRYOEW-WOJGMQOQSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 340.41, ALogP 3.26, HBA 7, HBD 1, PSA 72.53, QED 0.57
Compound (SMILES): COC(=O)c1cc(=O)n(-c2ccccc2)/c(=N/c2ccccc2)s1
InChIKey: SBZRSIFDVSANPI-HNENSFHCSA-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 338.39, ALogP 2.92, HBA 6, HBD 0, PSA 60.66, QED 0.69
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)Nc1ccccc1
InChIKey: CCINUCVYCWIIPV-OEAKJJBVSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 389.41, ALogP 3.17, HBA 5, HBD 3, PSA 100.02, QED 0.43
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cc(C(=O)O)ccc4F)cc3)c12
InChIKey: XAHJIRNRDAKTEF-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 405.39, ALogP 4.29, HBA 4, HBD 5, PSA 133.13, QED 0.35
Compound (SMILES): COc1cccc2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)cc(C)nc12
InChIKey: LSDJWAQYWLHDKR-UFFVCSGVSA-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 397.46, ALogP 3.21, HBA 7, HBD 3, PSA 104.04, QED 0.26
Compound (SMILES): C/C(=N/NC(N)=S)c1cc2ccc(O)cc2oc1=O
InChIKey: JGGMVWOFVXGNGI-NSIKDUERSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 277.31, ALogP 1.06, HBA 5, HBD 3, PSA 100.85, QED 0.33
Compound (SMILES): Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(O)c(O)c3)s2)cc1
InChIKey: OCCKQEHFGGLPHK-KEBDBYFISA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence polarization assay for the identification of translation initiation inhibitors (PABP). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2030, AID435011, AID435018, AID449744, AID449751, AID449752]
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 411.44, ALogP 2.2, HBA 8, HBD 4, PSA 136.8, QED 0.28
Compound (SMILES): NC(COCc1ccccc1)COc1cncc(C=Cc2ccncc2)c1
InChIKey: XFTPNRUQKBIHDT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.45, ALogP 3.57, HBA 5, HBD 1, PSA 70.26, QED 0.63
Compound (SMILES): Cc1cccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])s2)c1
InChIKey: LDIYKAIBQSIQBY-RIYZIHGNSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 320.4, ALogP 3.29, HBA 5, HBD 2, PSA 79.56, QED 0.39
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3cccc4cccnc34)cc2)cc1OC
InChIKey: AIZKZMISPKOJRM-LQKURTRISA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 441.49, ALogP 4.59, HBA 6, HBD 1, PSA 82.04, QED 0.32
Compound (SMILES): COc1cc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc(OC)c1OC
InChIKey: IRORMKXGODJXQY-QPJQQBGISA-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 389.76, ALogP 4.23, HBA 6, HBD 1, PSA 64.97, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(C(=O)N/N=C/c3ccc(C)o3)nnn2-c2nonc2N)cc1
InChIKey: UXVALRZSXOFZRO-AWQFTUOYSA-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 392.38, ALogP 1.87, HBA 10, HBD 2, PSA 150.25, QED 0.39
Compound (SMILES): C#Cc1cn(C2CCCC2)c2ncnc(N)c12
InChIKey: ATGVCJYHNOSZEV-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 226.28, ALogP 2.11, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): NC(=O)c1cc2c(-c3ccc(Nc4nc5ccccc5o4)cc3)cnc(N)c2s1
InChIKey: MCKPYPWHBUXLEZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.45, ALogP 4.53, HBA 7, HBD 3, PSA 120.06, QED 0.41
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc2ccccc2c1OC(F)F
InChIKey: HQBVSFRSEQXJOM-KEBDBYFISA-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 337.4, ALogP 3.65, HBA 3, HBD 2, PSA 45.65, QED 0.5
Compound (SMILES): CCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1
InChIKey: XBYVOPRDASFDMY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 486.58, ALogP 6.6, HBA 6, HBD 3, PSA 97.86, QED 0.25
Compound (SMILES): O=C(COc1cccc(Br)c1)N/N=C1\CCSC1
InChIKey: RATFKTKLGVXRGY-GXDHUFHOSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 329.22, ALogP 2.44, HBA 4, HBD 1, PSA 50.69, QED 0.86
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCC(=O)Nc1ccccc1Cl
InChIKey: AHLTZOWYKANEJH-BRJLIKDPSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.87, ALogP 3.53, HBA 6, HBD 2, PSA 101.91, QED 0.41
Compound (SMILES): CC/N=C1/S/C(=C\c2cc(C)n(-c3ccccc3)c2C)C(=O)N1CC
InChIKey: PDHIOWPNBFJBOP-RORWIDQYSA-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  237 nM (pChEMBL 6.625)
Descriptors: MW 353.49, ALogP 4.41, HBA 4, HBD 0, PSA 37.6, QED 0.76
Compound (SMILES): Cc1cccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1O
InChIKey: AATQCXWHTKSDAE-VCHYOVAHSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 302.76, ALogP 3.05, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3c(F)ccc4[nH]nc(N)c34)cc2)ccc1F
InChIKey: ZQQVWTACALNOAJ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 393.4, ALogP 5.04, HBA 3, HBD 4, PSA 95.83, QED 0.39
Compound (SMILES): COCCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)S/C1=N\c1ccccc1
InChIKey: VXXIKDZMTDKJLQ-HZPABMAHSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 518.59, ALogP 5.22, HBA 7, HBD 1, PSA 97.66, QED 0.37
Compound (SMILES): O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(Cn2cccn2)o1
InChIKey: OAMWFGBFMJWTTG-MTJSOVHGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 360.37, ALogP 3.15, HBA 6, HBD 2, PSA 92.65, QED 0.42
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3)o2)c1
InChIKey: JUPQYTORKCHMOD-YBFXNURJSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6383 nM (pChEMBL 5.199999809265137)
Descriptors: MW 351.32, ALogP 4, HBA 6, HBD 2, PSA 117.97, QED 0.39
Compound (SMILES): CC(C)(O)CNc1nccc(-c2c(-c3ccc(F)cc3F)nc3c(CC4CC4)nccn23)n1
InChIKey: SXBYKNSSEVQWPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SYK
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.49, ALogP 4.27, HBA 7, HBD 2, PSA 88.23, QED 0.44
Compound (SMILES): O=C(N/N=C\c1cc(Br)c(Br)o1)C1COc2ccccc2O1
InChIKey: HXZATFHWUJOHEE-FMQZQXMHSA-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 430.05, ALogP 3.09, HBA 5, HBD 1, PSA 73.06, QED 0.6
Compound (SMILES): O=C1CN=C(c2ccc(F)cc2)c2cn[nH]c2N1
InChIKey: BHCBGXUOUYKLCO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 244.23, ALogP 1.34, HBA 3, HBD 2, PSA 70.14, QED 0.79
Compound (SMILES): COc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)/C=C\c1ccco1
InChIKey: FCLQUXOJSYKQGL-ZSSQPDRUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 526.34, ALogP 3.55, HBA 7, HBD 2, PSA 119.23, QED 0.14
Compound (SMILES): Brc1ccc2[nH]nc(-c3ccccc3)c2c1
InChIKey: QXKKPVVOOWBLND-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 273.13, ALogP 3.99, HBA 1, HBD 1, PSA 28.68, QED 0.71
Compound (SMILES): Cc1occc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIKey: FYKOPHGQFPBGGR-VIZOYTHASA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 272.26, ALogP 2.08, HBA 5, HBD 1, PSA 73.06, QED 0.69
Compound (SMILES): C/C(=N/NC(=O)c1cc(O)c(O)c(O)c1)c1ccc([N+](=O)[O-])cc1
InChIKey: HYFNZMWEZPPLLE-PXNMLYILSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.28, ALogP 1.87, HBA 7, HBD 4, PSA 145.29, QED 0.29
Compound (SMILES): O=C(N/N=C/c1sc(=O)n(-c2ccccc2)c1Cl)c1ccccc1
InChIKey: YXBDDLODXDRUNS-YBFXNURJSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.82, ALogP 3.32, HBA 5, HBD 1, PSA 63.46, QED 0.57
Compound (SMILES): CC(=O)c1cccc(-c2ccc3nccn3n2)c1
InChIKey: TXFWBPVZZNCVHL-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 237.26, ALogP 2.6, HBA 4, HBD 0, PSA 47.26, QED 0.64
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(COc3ccccc3Cl)o2)c(OC)c1C
InChIKey: ALSZPRQIWXWJGV-WYMPLXKRSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.87, ALogP 4.6, HBA 6, HBD 1, PSA 82.29, QED 0.42
Compound (SMILES): COc1cc(OC)c2cc(C(=O)N/N=C/c3ccccc3O)[nH]c2c1
InChIKey: GPMKKBNSGVJPFJ-VXLYETTFSA-N
Target: ATP-dependent molecular chaperone HSP82 (SINGLE PROTEIN), Candida albicans (strain WO-1) (Yeast)
UniProt: C4YTQ8
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors of Resistant C. albicans Growth in the Presence of Fluconazole. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1979, AID2007]
Measurement: EC50 = 1237 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.35, ALogP 2.65, HBA 5, HBD 3, PSA 95.94, QED 0.49
Compound (SMILES): COc1ccccc1/N=C(\C)C1=C(O)CC(c2ccccc2)CC1=O
InChIKey: WZRAOLQWFIOWTJ-HYARGMPZSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 335.4, ALogP 4.75, HBA 4, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1
InChIKey: MYBFDUPGZKPUMZ-HZHRSRAPSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 374.4, ALogP 3.68, HBA 5, HBD 1, PSA 76.99, QED 0.31
Compound (SMILES): CCNc1nc(C)c(C=CC(C)(C)c2ccc(C(F)(F)F)cc2)c(NCC)n1
InChIKey: GALJJIOKQTWZKF-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2D
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 392.47, ALogP 5.66, HBA 4, HBD 2, PSA 49.84, QED 0.64
Compound (SMILES): S=C(N/N=C/c1ccc2ncccc2c1)Nc1ccccc1
InChIKey: FAKZZIYGYDHZGZ-XDHOZWIPSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 306.39, ALogP 3.56, HBA 3, HBD 2, PSA 49.31, QED 0.44
Compound (SMILES): COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)c(Br)cc1O
InChIKey: GHMRUNOHAHJNNA-UHFFFAOYSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TOPK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.21, ALogP 4.1, HBA 4, HBD 2, PSA 81.93, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1[nH]c2ccc(Br)cc2c1-c1ccccc1
InChIKey: GFNVXYLNGIDIKC-ZMOGYAJESA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P38532
Assay: PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)]
Measurement: EC50 = 11428 nM (pChEMBL 4.940000057220459)
Descriptors: MW 434.29, ALogP 5.07, HBA 3, HBD 3, PSA 77.48, QED 0.31
Compound (SMILES): CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1
InChIKey: DTXKGGUKFLTTET-MFKUBSTISA-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 428.5, ALogP 4.66, HBA 8, HBD 0, PSA 91.1, QED 0.28
Compound (SMILES): Cc1ccc(NC(=S)N/N=C2\CCCCC2C)cc1
InChIKey: OZBSRQUCTJBHSD-SAPNQHFASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 275.42, ALogP 3.85, HBA 2, HBD 2, PSA 36.42, QED 0.64
Compound (SMILES): O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NN=Cc1c[nH]c2ccccc12
InChIKey: OQUHAFCCSZWHJX-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 436.82, ALogP 4.71, HBA 3, HBD 3, PSA 86.35, QED 0.39
Compound (SMILES): CC(C)N(CCCN)C(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: STUPRWVTVIXNLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 526.69, ALogP 6.17, HBA 5, HBD 3, PSA 105.28, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(C#CCNS(C)(=O)=O)cnc(N)c34)cc2)c1
InChIKey: MQRDVGBWWVWMEN-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKG1
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.63, ALogP 4.4, HBA 6, HBD 4, PSA 126.21, QED 0.3
Compound (SMILES): Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F
InChIKey: GBJPKZOWVNKHRB-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 480.54, ALogP 5.13, HBA 5, HBD 3, PSA 107.02, QED 0.21
Compound (SMILES): Cc1sc2ncnc(N/N=C/c3cccc(O)c3)c2c1C
InChIKey: VTQQGTUKTAIRDI-CNHKJKLMSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 298.37, ALogP 3.46, HBA 6, HBD 2, PSA 70.4, QED 0.57
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3OC)o2)S/C1=N\c1cccc(C(=O)O)c1
InChIKey: YWRGQXIDZMNJKU-XHFTXJRRSA-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 493.5, ALogP 5.19, HBA 8, HBD 1, PSA 135.48, QED 0.27
Compound (SMILES): COc1ccc(N/N=C(\C=N\O)C(=O)c2ccc(OC)cc2)cc1
InChIKey: KYKMZUXBBDSRCP-FMRGZHNDSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 327.34, ALogP 2.81, HBA 7, HBD 2, PSA 92.51, QED 0.35
Compound (SMILES): Cc1ccccc1NCC(=O)N/N=C/c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12
InChIKey: OSRZQJLPFRNZCR-WKULSOCRSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 458.95, ALogP 5, HBA 5, HBD 2, PSA 74.97, QED 0.23
Compound (SMILES): CC(/C=C/c1ccccc1)=N\NC(N)=S
InChIKey: AIVYBZNYDAYFOK-NJHPPEEMSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.31, ALogP 1.91, HBA 2, HBD 2, PSA 50.41, QED 0.46
Compound (SMILES): C=CCc1cccc(/C=N/NC(=O)c2ccccc2Br)c1O
InChIKey: MXWCDSAVLYRSGT-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 359.22, ALogP 3.65, HBA 3, HBD 2, PSA 61.69, QED 0.49
Compound (SMILES): NC1CCCCC1Nc1nc(Cl)cc(-c2c[nH]c3ncccc23)n1
InChIKey: DQPYZHUAILXFJI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 342.83, ALogP 3.36, HBA 5, HBD 3, PSA 92.51, QED 0.63
Compound (SMILES): Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIKey: UNRFJVJRIOQOAC-VXLYETTFSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 349.42, ALogP 3.69, HBA 4, HBD 3, PSA 85.93, QED 0.39
Compound (SMILES): Cc1cccc(CN(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIKey: ICVXHJOXPZRFFZ-YDZHTSKRSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 445.93, ALogP 3.58, HBA 5, HBD 1, PSA 91.98, QED 0.42
Compound (SMILES): CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1cnc(N)s1.[Na+]
InChIKey: TVOQBZFDOHZOGA-GIXFXUBFSA-M
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 = 54100 nM (pChEMBL 4.269999980926514)
Descriptors: MW 383.41, ALogP -0.56, HBA 9, HBD 3, PSA 147.21, QED 0.35
Compound (SMILES): COc1cc(C(=O)N/N=C(\C)Cc2ccccc2)cc(OC)c1OC
InChIKey: IGJNTTBJNGVPQU-DEDYPNTBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 342.4, ALogP 3.06, HBA 5, HBD 1, PSA 69.15, QED 0.62
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cccc(C(F)(F)F)c2)c(=O)oc1C/C=N/OCc1cccc(Cl)c1Cl
InChIKey: PZFMXSLDXSLQEY-OOEWDAAOSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 557.31, ALogP 5.75, HBA 7, HBD 1, PSA 107.2, QED 0.21
Compound (SMILES): CCOc1cc(/C=N/Nc2ccc(C(=O)O)cc2)ccc1OC(=O)c1ccccc1C
InChIKey: FQNNAFOMUPWSSO-MFKUBSTISA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 = 5074.12 nM (pChEMBL 5.289999961853027)
Descriptors: MW 418.45, ALogP 4.76, HBA 6, HBD 2, PSA 97.22, QED 0.24
Compound (SMILES): CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
InChIKey: IYOZTVGMEWJPKR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 247.34, ALogP 2.17, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): O=C(Nc1cnccn1)Nc1ccnc2c(C(F)(F)F)cccc12
InChIKey: FGLPGUCHBHILNS-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 333.27, ALogP 3.69, HBA 4, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12
InChIKey: FQQSCBSNIUVSOD-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 327.84, ALogP 4.07, HBA 2, HBD 2, PSA 36.42, QED 0.32
Compound (SMILES): CCc1c(-c2ccc(C(C)=O)cc2)[nH]c2nccnc12
InChIKey: QZPFUALVXZAFDD-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.32, ALogP 3.39, HBA 3, HBD 1, PSA 58.64, QED 0.74
Compound (SMILES): O=C(N/N=C\c1cccnc1)c1cc(-c2ccc(Cl)s2)n[nH]1
InChIKey: GMCGFNQTPBLQEE-IUXPMGMMSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 331.79, ALogP 2.95, HBA 5, HBD 2, PSA 83.03, QED 0.57
Compound (SMILES): Sc1nnc(-c2ccco2)n1/N=C/c1ccc(Cl)c(Cl)c1
InChIKey: QTLDBJFEKWAEGM-FRKPEAEDSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 339.21, ALogP 4.02, HBA 6, HBD 1, PSA 56.21, QED 0.58
Compound (SMILES): Cc1nonc1C(=O)N/N=C/c1ccc(O)cc1
InChIKey: YGLDGDPJFYWBHB-WUXMJOGZSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 246.23, ALogP 0.85, HBA 6, HBD 2, PSA 100.61, QED 0.62
Compound (SMILES): CCN(CC)S(=O)(=O)c1cccc(C(=O)N/N=C(\C)c2ccc(O)cc2O)c1
InChIKey: BTSAYBKBDLQAJE-DEDYPNTBSA-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 405.48, ALogP 2.28, HBA 6, HBD 3, PSA 119.3, QED 0.48
Compound (SMILES): Oc1c(Br)cc(Br)cc1/C=N/Nc1ccc(Cl)nn1
InChIKey: QWLHVUDCVJRNSA-PJQLUOCWSA-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 406.47, ALogP 3.81, HBA 5, HBD 2, PSA 70.4, QED 0.6
Compound (SMILES): Oc1c(/C=N/c2ccccn2)sc2ccccc12
InChIKey: QAMFHXKQMYJFCD-CXUHLZMHSA-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 254.31, ALogP 3.75, HBA 4, HBD 1, PSA 45.48, QED 0.71
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)c(F)c2)c1
InChIKey: QDOBTYVGPGFRCM-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.41, ALogP 4.9, HBA 3, HBD 4, PSA 95.83, QED 0.41
Compound (SMILES): C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1OC
InChIKey: LXWWIOMXNQNSFF-LGJNPRDNSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 440.46, ALogP 3.38, HBA 9, HBD 0, PSA 96.42, QED 0.3
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)N/N=C/c3c(C)nn(-c4ccccc4)c3C)nc3ccccc3c2=O)cc1
InChIKey: OTSGMDXAYRJERX-OCSSWDANSA-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 522.63, ALogP 4.74, HBA 8, HBD 1, PSA 94.17, QED 0.14
Compound (SMILES): Cn1cc(Nc2ncc(Br)c(Nc3ccccc3C(N)=O)n2)cn1
InChIKey: KHGPYYFCIAISBU-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 388.23, ALogP 2.56, HBA 7, HBD 3, PSA 110.75, QED 0.62
Compound (SMILES): O=C(N/N=C/c1cc(Br)cs1)c1ccc2c(c1)OCCO2
InChIKey: UCBWLUWSOUAJRZ-FRKPEAEDSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 367.22, ALogP 3.05, HBA 5, HBD 1, PSA 59.92, QED 0.67
Compound (SMILES): C(=N/Nc1ncnc2ccccc12)\c1ccccc1
InChIKey: USQZQVMBYROFJP-VCHYOVAHSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 248.29, ALogP 3.08, HBA 4, HBD 1, PSA 50.17, QED 0.57
Compound (SMILES): COc1ccc(/C(C)=N/Nc2ccccc2Cl)c(O)c1
InChIKey: LLWJFCIYOHKPAA-LICLKQGHSA-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 = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 290.75, ALogP 3.89, HBA 4, HBD 2, PSA 53.85, QED 0.66
Compound (SMILES): Nc1ncnc2sc3c(c12)-c1ccc(NC(=O)Nc2ccccc2)cc1CC3
InChIKey: LRLDYTTWQIFWBD-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 387.47, ALogP 4.68, HBA 5, HBD 3, PSA 92.93, QED 0.47
Compound (SMILES): Cc1ccc(NC(=S)N/N=C/c2c(C)[nH]c3ccccc23)cc1
InChIKey: MSUCOQSYLBQWCR-YBFXNURJSA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.44, ALogP 4.11, HBA 2, HBD 3, PSA 52.21, QED 0.39
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)s2)c1
InChIKey: SJLQDZDKTVBBLP-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 338.43, ALogP 4.31, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): Oc1ccccc1/C=N/Nc1ccccc1
InChIKey: SERARPRVBWDEBA-GXDHUFHOSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.25, ALogP 2.84, HBA 3, HBD 2, PSA 44.62, QED 0.61
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2[nH]nc3c2CCc2ccccc2-3)cc1OC
InChIKey: FJVRNILHLSRSBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 376.42, ALogP 2.96, HBA 5, HBD 2, PSA 88.6, QED 0.53
Compound (SMILES): Cc1nnc(-c2ccccc2)c(C#N)n1
InChIKey: RRGXUIOPSNOJDU-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.21, ALogP 1.72, HBA 4, HBD 0, PSA 62.46, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)[nH]n1
InChIKey: ZNACHRTUFLHBPR-JVWAILMASA-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 434.5, ALogP 4.8, HBA 5, HBD 2, PSA 87.96, QED 0.31