lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(CNC(=S)N/N=C/c2ccc(O)c(OC)c2)cc1
InChIKey: HABWHUDXHLRKMI-YBFXNURJSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 345.42, ALogP 2.41, HBA 5, HBD 3, PSA 75.11, QED 0.42
Compound (SMILES): Clc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1
InChIKey: XENULQMMYLDKJI-RGVLZGJSSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 305.77, ALogP 4.51, HBA 3, HBD 1, PSA 36.75, QED 0.55
Compound (SMILES): CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cc2c(cc1Br)CCN2C(=O)C1CC1
InChIKey: YWOMUGWDXTWFNO-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule Activators of Apaf-1 in a Fluorescent assay. (Class of assay: confirmatory) 
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 521.43, ALogP 3.95, HBA 5, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): Cc1ccc(Nc2n[nH]c(=S)s2)cc1
InChIKey: UDHJCFUNVNFOLP-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  72160 nM (pChEMBL 4.142000198364258)
Descriptors: MW 223.33, ALogP 3.25, HBA 4, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): O=C(Oc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: HBZMQFJTPHSKNH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 246.22, ALogP 2.02, HBA 5, HBD 3, PSA 86.99, QED 0.43
Compound (SMILES): O=C(O)c1ccccc1Nc1ccnc(NCc2cccc(O)c2)n1
InChIKey: IIPNDDKGCRHLKT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3B
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 336.35, ALogP 3.24, HBA 6, HBD 4, PSA 107.37, QED 0.55
Compound (SMILES): CNC(=S)N/N=C(\C)c1ccc(Cl)s1
InChIKey: BAAWUZZXACHEIK-VZUCSPMQSA-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 247.78, ALogP 2.22, HBA 3, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): CC/C(C)=N\Nc1nc(-c2cc3cc(OC)ccc3oc2=O)cs1
InChIKey: WIMWBXDBKITLFN-GRSHGNNSSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 343.41, ALogP 4.12, HBA 7, HBD 1, PSA 76.72, QED 0.43
Compound (SMILES): CCOc1cc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)ccc1OCc1ccc(Cl)cc1Cl
InChIKey: KTHJULAPAWMBGF-YSURURNPSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 496.37, ALogP 4.37, HBA 7, HBD 2, PSA 109.58, QED 0.39
Compound (SMILES): NC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1
InChIKey: PJUVRETYCLPAFV-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 272.3, ALogP 3.2, HBA 3, HBD 1, PSA 55.98, QED 0.78
Compound (SMILES): C[C@H](O)[C@@H]1CN2CCc3c([nH]c4ccc(-c5ccc6c(c5)OCO6)cc34)[C@@H]2C[C@@H]1N(C)C(=O)NC1CCCCC1
InChIKey: JMFPTVAGOBHIRX-VCJXGGRGSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. PAX8: PAX8-dependent cytotoxicity Measured in Cell-Based System Using Plate Reader - 7054-06_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 544.7, ALogP 5.21, HBA 5, HBD 3, PSA 90.06, QED 0.42
Compound (SMILES): Cc1cc(C)cc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)c(C(F)(F)F)c2)c1
InChIKey: JXNMCDLXYWQTIW-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 439.44, ALogP 5.88, HBA 2, HBD 3, PSA 70.23, QED 0.48
Compound (SMILES): CNS(=O)(=O)c1ccccc1Nc1nc(Nc2cc(N3CCN(C(C)=O)CC3)ccc2OC)ncc1Br
InChIKey: YADXIKLQVVBNLC-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.5, ALogP 3.31, HBA 9, HBD 3, PSA 128.79, QED 0.36
Compound (SMILES): COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1O
InChIKey: RVYREKHUEYUDRF-AFUMVMLFSA-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 442.43, ALogP 4.29, HBA 7, HBD 2, PSA 126.95, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3OC)c2)cc1
InChIKey: UYUUPJTVOGKWJA-NLRVBDNBSA-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 480.59, ALogP 4.11, HBA 6, HBD 2, PSA 100.1, QED 0.34
Compound (SMILES): Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)nc1
InChIKey: YUVOFHUAXDLFBA-REZTVBANSA-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 281.14, ALogP 4.15, HBA 3, HBD 1, PSA 45.48, QED 0.84
Compound (SMILES): NC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: HOKJJMKQHAEGNX-SDNWHVSQSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver Cathepsin B using Z-Arg-Arg-aminomethylcoumarin as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 233.34, ALogP 1.95, HBA 2, HBD 2, PSA 50.41, QED 0.44
Compound (SMILES): CC(C#N)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O
InChIKey: POZGWNVYHMBZTA-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1) Set 6. (Class of assay: confirmatory) 
Measurement: IC50  3100 nM (pChEMBL 5.508999824523926)
Descriptors: MW 323.78, ALogP 3.73, HBA 4, HBD 0, PSA 58.68, QED 0.74
Compound (SMILES): CCOc1ccccc1C(=O)N/N=C/c1cccc2cccnc12
InChIKey: ODTXBCYWFKJSAO-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.36, ALogP 3.4, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): N#CC1=C(N)Oc2cc(O)c(/C=N/c3ccccc3)cc2C1c1ccccc1
InChIKey: FZQXCOOHHUVXQR-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 = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 367.41, ALogP 4.36, HBA 5, HBD 2, PSA 91.63, QED 0.67
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H](CCCCN)n3cc(C[C@@H](C)CC)nn3)CC2)n1
InChIKey: UIZOYKBALIHNJF-MODPYIGGSA-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 = 5159 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1301.83
Compound (SMILES): CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cccc(OC)c1
InChIKey: PRKYYRSNDWFECB-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  19600 nM (pChEMBL 4.708000183105469)
Descriptors: MW 577.44, ALogP 3.58, HBA 9, HBD 1, PSA 116.42, QED 0.41
Compound (SMILES): O=C(O)C1CN(Cc2ccc(OCc3cccc(C(F)(F)F)c3)cc2)C1
InChIKey: MMSSKRQVKABMNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 365.35, ALogP 3.8, HBA 3, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CC(C)OC(C)C1
InChIKey: FGSVPZVFUKLJGG-XDJHFCHBSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 384.27, ALogP 2.85, HBA 5, HBD 1, PSA 63.16, QED 0.38
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: XNLJDUXNZQBRSE-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 345.4, ALogP 4.4, HBA 2, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): O=C(O)c1ccc(N/N=C/c2ccc3c(c2)OCO3)cc1
InChIKey: UQWKEMMXLQFRRL-LZYBPNLTSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 284.27, ALogP 2.56, HBA 5, HBD 2, PSA 80.15, QED 0.67
Compound (SMILES): O=C(N/N=C/c1cc(Cl)ccc1O)c1cccnc1
InChIKey: WZSCOZWXTCWXQN-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 = 1626 nM (pChEMBL 5.789999961853027)
Descriptors: MW 275.7, ALogP 2.2, HBA 4, HBD 2, PSA 74.58, QED 0.67
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)C(=O)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: FXGYCYAFWHJUAS-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 438.44, ALogP 3.96, HBA 7, HBD 2, PSA 105.3, QED 0.47
Compound (SMILES): Clc1ccc2c(c1)NC1(CCCCC1)N2
InChIKey: DOGNCGBSVBMNBC-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 222.72, ALogP 3.84, HBA 2, HBD 2, PSA 24.06, QED 0.7
Compound (SMILES): CCCCCCOc1ccc(/C(C)=N/NC2=NCCN2)cc1
InChIKey: XJECEHJPTJMFPN-XSFVSMFZSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 302.42, ALogP 2.92, HBA 5, HBD 2, PSA 58.01, QED 0.44
Compound (SMILES): Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nc2ccccc2n1C
InChIKey: UNMJCNZWCWDKOU-CIAFOILYSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.84, ALogP 4.17, HBA 6, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): CC(C)(CNc1cc(-c2c[nH]c3ncccc23)cc(Cl)n1)CNS(C)(=O)=O
InChIKey: HSMUWLLZAZCLHF-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 407.93, ALogP 3.27, HBA 5, HBD 3, PSA 99.77, QED 0.52
Compound (SMILES): O=C(/C=C/c1cccnc1)/C=C/c1cccnc1
InChIKey: UWILVEPRHIRCJK-KQQUZDAGSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 236.27, ALogP 2.77, HBA 3, HBD 0, PSA 42.85, QED 0.77
Compound (SMILES): Fc1ccc(-c2nc3occn3c2-c2ccnc(NC3CCNCC3)n2)cc1
InChIKey: MGNQNQOSSLCUFP-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 378.41, ALogP 3.35, HBA 7, HBD 2, PSA 80.28, QED 0.57
Compound (SMILES): CC(C)C(CO)NC(=O)c1cccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)c1
InChIKey: LHLBQSAMDHYBJT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 513.64, ALogP 5.71, HBA 5, HBD 4, PSA 108.28, QED 0.25
Compound (SMILES): O=CN(O)C(CS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)cc1
InChIKey: MVIVBJWGKGBVNA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 465.45, ALogP 4.44, HBA 5, HBD 2, PSA 94.91, QED 0.31
Compound (SMILES): CCCc1ccc(O)c(/N=C/c2cc(Br)cc(OCC)c2O)c1
InChIKey: HWLFDDRFXCAIFS-RGVLZGJSSA-N
Target: X-box-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17861
Assay: PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 378.27, ALogP 4.96, HBA 4, HBD 2, PSA 62.05, QED 0.7
Compound (SMILES): CN1CCN(c2cccc(Nc3nccc(-c4c(C(N)=O)nc5ccccn45)n3)c2)CC1
InChIKey: NPJROAJIXPVMTE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 428.5, ALogP 2.39, HBA 8, HBD 2, PSA 104.68, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)c2ccco2)cc1
InChIKey: NUFJVJRIKWMAHU-SFQUDFHCSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 285.35, ALogP 2.89, HBA 4, HBD 1, PSA 57.84, QED 0.66
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=NO)c2ccccc2-3)c1
InChIKey: BNFUMIPEQQICKC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.43, ALogP 3.7, HBA 5, HBD 2, PSA 87.99, QED 0.42
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1
InChIKey: LIUDZVIZSQVIQJ-GZTJUZNOSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 258.36, ALogP 3.45, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): CCOc1ccc(C=C2SC(=N)NC2=O)c(O)c1
InChIKey: RRAMBEGOYIJQHY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKE
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 264.31, ALogP 1.93, HBA 5, HBD 3, PSA 82.41, QED 0.73
Compound (SMILES): COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC
InChIKey: UVPCDEDIFJYIPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 374.43, ALogP 2.85, HBA 6, HBD 2, PSA 77.38, QED 0.74
Compound (SMILES): Cc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1
InChIKey: FDTFHKCLUYOHHY-CAOOACKPSA-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 324.61, ALogP 4.87, HBA 2, HBD 1, PSA 32.59, QED 0.79
Compound (SMILES): Cc1ccccc1OCC(=O)N/N=C/c1ccc(N(C)C)cc1
InChIKey: NBOZOVOAXHMYCH-XDHOZWIPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.39, ALogP 2.59, HBA 4, HBD 1, PSA 53.93, QED 0.66
Compound (SMILES): C(=N/NC1=Nc2cccc3cccc1c23)\c1ccccc1
InChIKey: BHVRGHUCIOBZDB-XDHOZWIPSA-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 = 281.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 271.32, ALogP 3.86, HBA 3, HBD 1, PSA 36.75, QED 0.56
Compound (SMILES): S=C(Nc1ccccc1)Nc1ccccn1
InChIKey: JFHXWMRFXORESD-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 23360 nM (pChEMBL 4.630000114440918)
Descriptors: MW 229.31, ALogP 2.89, HBA 2, HBD 2, PSA 36.95, QED 0.78
Compound (SMILES): CC(/C=N/NC(=O)c1nnn(-c2nonc2N)c1C(C)C)=C\c1ccccc1
InChIKey: KCMQWLXEWVTSRH-QPFYDBMPSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 380.41, ALogP 2.18, HBA 9, HBD 2, PSA 137.11, QED 0.49
Compound (SMILES): C/C(=N\NC(=O)c1ccc(O)cc1)c1cccc(NC(=O)c2ccccc2C)c1
InChIKey: DBHPCUIDYNYCGR-PCLIKHOPSA-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 = 68203 nM (pChEMBL 4.170000076293945)
Descriptors: MW 387.44, ALogP 4.11, HBA 4, HBD 3, PSA 90.79, QED 0.45
Compound (SMILES): COC(=O)/N=C(/Cc1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: LLDFAFCJLBUQRR-ZPHPHTNESA-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 313.35, ALogP 3.5, HBA 4, HBD 0, PSA 57.12, QED 0.79
Compound (SMILES): CCOc1cccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1O
InChIKey: KXRIZCRCKHFIOZ-YBFXNURJSA-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 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 342.35, ALogP 2.33, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CN1CCc2c(sc(/N=C/c3cc(C(C)(C)C)ccc3O)c2C#N)C1
InChIKey: TWLSJXOOTDVYIZ-SSDVNMTOSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.49, ALogP 4.36, HBA 5, HBD 1, PSA 59.62, QED 0.82
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)[nH]n1
InChIKey: SPQXPYXGMNMEAG-QGMBQPNBSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 373.76, ALogP 3.3, HBA 6, HBD 2, PSA 126.42, QED 0.4
Compound (SMILES): Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-]
InChIKey: XXJIVWYQEHPNLP-OEAKJJBVSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 469.53, ALogP 2.78, HBA 9, HBD 2, PSA 148.75, QED 0.31
Compound (SMILES): CCCCCCC(=O)Nc1ccc(C(=O)N/N=C/c2cccnc2)cc1
InChIKey: IWNBIQGDBOBOKO-PXLXIMEGSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 352.44, ALogP 3.75, HBA 4, HBD 2, PSA 83.45, QED 0.41
Compound (SMILES): COc1cc(/C=N/NC(=O)c2nc(C)cc(C)n2)ccc1O
InChIKey: ZCUPDEBIABQIIH-LZYBPNLTSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 300.32, ALogP 1.57, HBA 6, HBD 2, PSA 96.7, QED 0.66
Compound (SMILES): Cc1cccc(-c2c(-c3ccncc3)nc(NCC(N)Cc3ccccc3)n(C)c2=O)c1
InChIKey: PEEMSUJXJVLHFP-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 425.54, ALogP 3.8, HBA 6, HBD 2, PSA 85.83, QED 0.47
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1
InChIKey: ZWCUWEJDYDJEHB-VCHYOVAHSA-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 293.33, ALogP 3.21, HBA 4, HBD 1, PSA 67.49, QED 0.6
Compound (SMILES): c1ccc2c(c1)COc1c3cc4c(cc3nn1-2)OCO4
InChIKey: AYQUHPYWEYGYCI-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67615 nM (pChEMBL 4.170000076293945)
Descriptors: MW 266.26, ALogP 2.65, HBA 5, HBD 0, PSA 45.51, QED 0.63
Compound (SMILES): Cc1ccc(OC/C(=N\O)C(C)(C)C)c([N+](=O)[O-])c1
InChIKey: GSIBZFFIFIPFKH-WYMLVPIESA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 3.16, HBA 5, HBD 1, PSA 84.96, QED 0.39
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(C)c1)c1ccco1
InChIKey: YXBMEJZXEJQXFN-LFIBNONCSA-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 273.36, ALogP 3.3, HBA 3, HBD 2, PSA 49.56, QED 0.51
Compound (SMILES): COc1ccc(C=C2C(=O)ON=C2c2ccc(Br)cc2)cc1
InChIKey: CFULEOIKQZVYRT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.19, ALogP 3.8, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCC(=O)N/N=C(\C)CC(=O)Nc1ccc2ccccc2c1
InChIKey: JNULBMWKJFKSKA-XDHOZWIPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 297.36, ALogP 3.07, HBA 3, HBD 2, PSA 70.56, QED 0.66
Compound (SMILES): CN(C)c1c(NC(=O)Cc2ccccc2)cccc1-c1nc2sccn2c1-c1ccnc(Nc2cccc(N3CCOCC3)c2)n1
InChIKey: QRWHFUYBHXDYNV-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PTK2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 630.78, ALogP 6.35, HBA 10, HBD 2, PSA 99.92, QED 0.19
Compound (SMILES): N#Cc1cccc2c1-c1ccccc1/C2=N/NC(N)=S
InChIKey: FMBYXNZAJIVYRV-JXAWBTAJSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 278.34, ALogP 2.12, HBA 3, HBD 2, PSA 74.2, QED 0.53
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(F)cc3)c12
InChIKey: QFHRPRDSAHFZEG-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 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 227.24, ALogP 2.95, HBA 2, HBD 2, PSA 54.7, QED 0.67
Compound (SMILES): O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc(-c3ccccc3)cc2)[nH]n1
InChIKey: UCQQKNCOQDDLSQ-JVWAILMASA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 405.46, ALogP 4.99, HBA 3, HBD 3, PSA 85.93, QED 0.28
Compound (SMILES): NC(=O)c1cc2ccncc2s1
InChIKey: MVAMOERRWMZNPJ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 178.22, ALogP 1.4, HBA 3, HBD 1, PSA 55.98, QED 0.72
Compound (SMILES): COCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3cnccn23)n1
InChIKey: SPYHMOFSJGTUNP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSF1R
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 364.38, ALogP 3.05, HBA 7, HBD 1, PSA 77.23, QED 0.53
Compound (SMILES): CS(=O)(=O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1Cl
InChIKey: DMZYLMOMCDYHBI-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 > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.85, ALogP 4.02, HBA 6, HBD 2, PSA 83.98, QED 0.7
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccccc2O)cc1Cn1cc([N+](=O)[O-])cn1
InChIKey: HNHLDSJJRNCXEC-AWQFTUOYSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 395.38, ALogP 2.32, HBA 8, HBD 2, PSA 131.88, QED 0.36
Compound (SMILES): Brc1cc2c(cc1/C=N/Nc1nc(N3CCCC3)nc(N3CCOCC3)n1)OCO2
InChIKey: LIVMIBGSAFORMD-SRZZPIQSSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 476.34, ALogP 2.25, HBA 10, HBD 1, PSA 97.23, QED 0.51
Compound (SMILES): O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O
InChIKey: OXPAKBWBDCQFBK-GIJQJNRQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.65, HBA 5, HBD 2, PSA 70.92, QED 0.65
Compound (SMILES): CCNC(=S)N/N=C1\CCCCc2ccccc21
InChIKey: MJIYVYXPXBHANR-DTQAZKPQSA-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 261.39, ALogP 2.6, HBA 2, HBD 2, PSA 36.42, QED 0.49
Compound (SMILES): c1ccc(Cn2nnc(-c3ccc4[nH]ncc4c3)c2-c2ccccc2)cc1
InChIKey: IOYGZJJCJBOPDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK2
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 351.41, ALogP 4.54, HBA 4, HBD 1, PSA 59.39, QED 0.52
Compound (SMILES): C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccc2c(c1)OCCO2
InChIKey: JNDCLUTZOMIMQG-RGVLZGJSSA-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 345.4, ALogP 3.31, HBA 4, HBD 2, PSA 54.88, QED 0.51
Compound (SMILES): CN(C)c1ccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(N4CCOCC4)c3)n2)cc1NC(=O)Cc1ccccc1
InChIKey: JPCWMTOYDYYXLS-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 > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 630.78, ALogP 6.35, HBA 10, HBD 2, PSA 99.92, QED 0.19
Compound (SMILES): Nc1nc(N)c(/C=N/c2ccc(Br)cc2)c(Nc2ccc(Br)cc2)n1
InChIKey: HDDBHWGGFGATQQ-LSFURLLWSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.15, ALogP 4.66, HBA 6, HBD 3, PSA 102.21, QED 0.49
Compound (SMILES): O=C1NN=Cc2c[nH]c3cc(NC(=O)C4CC4c4ccccc4)cc1c23
InChIKey: ZKHDDJKHTPLPOQ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 344.37, ALogP 2.99, HBA 3, HBD 3, PSA 86.35, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)n1ncc2cc(Nc3c(NCc4ccc(S(N)(=O)=O)cc4)c(=O)c3=O)ccc21
InChIKey: KCLZJAVIQDVQCK-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 497.53, ALogP 2.42, HBA 10, HBD 3, PSA 162.48, QED 0.34
Compound (SMILES): Cc1cccc(Nc2nccc(Nc3c(NC(C)C(C)(C)C)c(=O)c3=O)n2)c1
InChIKey: CKVWQORGCCEYHS-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 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.46, ALogP 3.71, HBA 7, HBD 3, PSA 96.01, QED 0.56
Compound (SMILES): S=c1[nH]nc2c3c4c(sc3n3c(=S)[nH]nc3n12)CCC4
InChIKey: VNGYQBMDQMDALH-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 320.43, ALogP 2.8, HBA 7, HBD 2, PSA 66.18, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)C1CC1
InChIKey: DULLFHAXBCRLSN-BJMVGYQFSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 223.19, ALogP 1.05, HBA 5, HBD 1, PSA 97.74, QED 0.47
Compound (SMILES): CSc1ccc(/C=N\Nc2nncn2N)cc1.Cl
InChIKey: KBAMJJHICQWNCE-DAMYXMBDSA-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 248.32, ALogP 1.16, HBA 7, HBD 2, PSA 81.12, QED 0.37
Compound (SMILES): CC(C)N(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: UPPGGRZNGRFDAU-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 374.45, ALogP 3.35, HBA 5, HBD 1, PSA 79.7, QED 0.58
Compound (SMILES): N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CS(=O)(=O)c2ccccn2)c1
InChIKey: QIMPGXOEFKHHFW-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 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 464.33, ALogP 3.84, HBA 6, HBD 1, PSA 111.71, QED 0.26
Compound (SMILES): Clc1cc(-c2c[nH]c3ncccc23)cc(NCc2ccccc2)n1
InChIKey: XFWUTMHVDGPWLH-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.81, ALogP 4.89, HBA 3, HBD 2, PSA 53.6, QED 0.52
Compound (SMILES): C/C(=N\NC(=S)NC1CCCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: GXEBNZMJMCVSMT-VXLYETTFSA-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 344.31, ALogP 4.51, HBA 2, HBD 2, PSA 36.42, QED 0.48
Compound (SMILES): Cc1ccccc1/C=N/Nc1ccnc2cc(Cl)ccc12
InChIKey: NQAPTYPJVMULPE-RGVLZGJSSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 295.77, ALogP 4.64, HBA 3, HBD 1, PSA 37.28, QED 0.56
Compound (SMILES): Cc1cc(C(=O)N/N=C/c2ccc(N(C)C)o2)cs1
InChIKey: MLTWEYZZORFWHY-VGOFMYFVSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.35, ALogP 2.48, HBA 5, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): C/C(=N\NC(=S)Nc1ccccc1C)c1ccc(O)cc1
InChIKey: FACZGFTXGNKUGH-LDADJPATSA-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 299.4, ALogP 3.41, HBA 3, HBD 3, PSA 56.65, QED 0.46
Compound (SMILES): COc1ccc(/C=N/NC(=O)C2c3ccccc3-c3ccccc32)cc1
InChIKey: ZUXBGUNOIFBHPX-OEAKJJBVSA-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 342.4, ALogP 3.96, HBA 3, HBD 1, PSA 50.69, QED 0.58
Compound (SMILES): Fc1ccc(/C=N/NC(=S)Nc2cccnc2)cc1
InChIKey: HQOQIUZLQCWHRZ-LZYBPNLTSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 274.32, ALogP 2.54, HBA 3, HBD 2, PSA 49.31, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc3ccccc3s2)c1
InChIKey: OLUGZYSLQLOETM-FRKPEAEDSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 393.22, ALogP 4.12, HBA 7, HBD 2, PSA 100.65, QED 0.39
Compound (SMILES): N#Cc1ccc2[nH]c(O)c(-c3ccc(CN4CCOCC4)cn3)c2c1
InChIKey: BLTVBQXJFVRPFK-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 334.38, ALogP 2.64, HBA 5, HBD 2, PSA 85.17, QED 0.77
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(SCC(=O)O)C(=O)c3ccccc32)cc1C
InChIKey: WJQLAUVNAMWXSJ-XLNRJJMWSA-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 429.52, ALogP 3.69, HBA 5, HBD 1, PSA 100.87, QED 0.78
Compound (SMILES): C/C(=N/NC(=O)COc1cc(C)ccc1C(C)C)C(=O)O
InChIKey: KJQJFOWJZVEOCI-WJDWOHSUSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 292.34, ALogP 2.07, HBA 4, HBD 2, PSA 87.99, QED 0.62
Compound (SMILES): COc1cc(/C=N/NC(=O)CN2CCCCC2)ccc1OCc1ccccc1
InChIKey: QZNILJDUISLOGH-HZHRSRAPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.48, ALogP 3.21, HBA 5, HBD 1, PSA 63.16, QED 0.56
Compound (SMILES): CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccsc1
InChIKey: VSLXOUKMFWPMKG-LVZFUZTISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 385.51, ALogP 5.18, HBA 6, HBD 1, PSA 58.89, QED 0.74
Compound (SMILES): COc1cccc(/C=N/Nc2nc3ccccc3n3cnnc23)c1O
InChIKey: WBDRUDFQAILJPA-GIJQJNRQSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 334.34, ALogP 2.44, HBA 8, HBD 2, PSA 96.93, QED 0.44
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1cc2ccccc2cc1O
InChIKey: BCIFVFLEPKBJSP-VCHYOVAHSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 279.3, ALogP 2.64, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): C=CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/c1nccs1
InChIKey: UAHLODIBICUOQI-MJBRBLHISA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.46, ALogP 3.65, HBA 7, HBD 1, PSA 75.02, QED 0.64