lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(N)c(C(=O)N/N=C/c2ccccc2)sc1=S
InChIKey: FDULOSNQQBHPAU-VGOFMYFVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: PUBCHEM_BIOASSAY: Counterscreen assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1): Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based dose response assay for antagonists of the orexin 2 receptor (OX2R; HCRTR2), run by assay provider. (Class of assay: confirmatory) 
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 292.39, ALogP 2.16, HBA 6, HBD 2, PSA 72.41, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(Oc3ccccc3)c2)cc1)N1CCOCC1
InChIKey: QITRUCJZUUIMPG-XIEYBQDHSA-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 = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 496.61, ALogP 3.82, HBA 6, HBD 2, PSA 92.26, QED 0.29
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1COc1ccc(F)cc1F
InChIKey: XQONTDLMUPBAQO-RPPGKUMJSA-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 = 7617 nM (pChEMBL 5.119999885559082)
Descriptors: MW 442.47, ALogP 4.34, HBA 5, HBD 2, PSA 88.6, QED 0.42
Compound (SMILES): CC(Nc1c(Nc2ccncc2)c(=O)c1=O)c1ccccc1
InChIKey: MCBPNFWHHNJTGN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PLK4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 293.33, ALogP 2.59, HBA 5, HBD 2, PSA 71.09, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(CNc2cc(-c3c[nH]c4ncccc34)ncn2)c1
InChIKey: KBDRSPRFXNCQAM-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 369.35, ALogP 4.65, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): O=C1ON=C(c2ccc(Br)cc2)C1=Cc1ccc2c(c1)OCO2
InChIKey: JEBVEWIZLLHQIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 372.17, ALogP 3.52, HBA 5, HBD 0, PSA 57.12, QED 0.6
Compound (SMILES): c1ccc2c(c1)nnn2Cc1cn(-c2ccc3[nH]ncc3c2)nn1
InChIKey: SODGZPDNROVASD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.33, ALogP 1.94, HBA 7, HBD 1, PSA 90.1, QED 0.55
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccc1F
InChIKey: WRHLHAFNZXETOG-ZTPOPNGFSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 302.74, ALogP 3.82, HBA 2, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): C(=Cc1cncc(OC2CCNC2)c1)c1ccncc1
InChIKey: BEJGILHFZNTYCX-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 267.33, ALogP 2.39, HBA 4, HBD 1, PSA 47.04, QED 0.92
Compound (SMILES): Cc1cc(C)nc(SCc2ccc(C(=O)N/N=C/c3ccccn3)cc2)n1
InChIKey: FNVNVEAPQYPLRM-WSDLNYQXSA-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 377.47, ALogP 3.54, HBA 6, HBD 1, PSA 80.13, QED 0.31
Compound (SMILES): CC(/C=N/NC(=O)c1cccc(F)c1)=C\c1ccccc1
InChIKey: WDIYULVZPFFRFS-STHKOIKCSA-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 = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 282.32, ALogP 3.64, HBA 2, HBD 1, PSA 41.46, QED 0.67
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c(/C=C/c2ccc(Cl)c(Cl)c2)cc1/C=C/c1ccc(Cl)c(Cl)c1
InChIKey: YYZPXBXVBQSBDG-IJIVKGSJSA-N
Target: Lysine-specific demethylase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: O94953
Assay: Competitive inhibition of recombinant human KDM4B (1 to 348 aa) expressed in Escherichia coli using H3K9me3 (3 to 17 aa) peptide as substrate after 30 mins by double-reciprocal plot method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 510.16, ALogP 8.46, HBA 4, HBD 0, PSA 86.28, QED 0.19
Compound (SMILES): CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1c(C)cc2nc3ccccc3n2c1O
InChIKey: CIYPTMSDKNRLGL-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK1
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.43, ALogP 4.01, HBA 6, HBD 2, PSA 107.5, QED 0.48
Compound (SMILES): Cn1cccc1/C=N/NC(=O)c1cc2ccccc2cc1O
InChIKey: NXNGYVZNLBOYEJ-WOJGMQOQSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 293.33, ALogP 2.65, HBA 4, HBD 2, PSA 66.62, QED 0.58
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc1
InChIKey: XSXIZGGPGLEICQ-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 = 88680 nM (pChEMBL 4.050000190734863)
Descriptors: MW 379.46, ALogP 2.57, HBA 7, HBD 1, PSA 89.77, QED 0.74
Compound (SMILES): O=C(CSc1nnc(SCc2ccc(Cl)cc2)s1)N/N=C/c1c[nH]c2ccccc12
InChIKey: HZNIIVLXLZHRBE-AUEPDCJTSA-N
Target: Dual specificity protein phosphatase 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64346
Assay: PUBCHEM_BIOASSAY: MKP-3 in vitro HTS assay. (Class of assay: confirmatory) [Related pubchem assays: 1055, 566, 1052, 553, 1054 ]
Measurement: IC50 = 76500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 474.04, ALogP 5.21, HBA 7, HBD 2, PSA 83.03, QED 0.21
Compound (SMILES): CC(C)c1ccc(C(C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)cc1
InChIKey: XBCHHMFFTTYQSI-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  1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 427.94, ALogP 5.88, HBA 4, HBD 0, PSA 58.68, QED 0.4
Compound (SMILES): CC1CCN(C(=O)CC#N)CC1c1ncc2cnc3[nH]ccc3n12
InChIKey: FHIVNWJIENRJBH-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 > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 2.08, HBA 5, HBD 1, PSA 90.08, QED 0.78
Compound (SMILES): CN(C)c1cccc(/C=C(\C#N)c2ccccc2)c1
InChIKey: JDZSJXYNKBVSLD-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 = 9457.4 nM (pChEMBL 5.019999980926514)
Descriptors: MW 248.33, ALogP 3.82, HBA 2, HBD 0, PSA 27.03, QED 0.61
Compound (SMILES): COc1ccc(CCN2C(=O)CS/C2=N\c2ccc(C(C)C)cc2)cc1OC
InChIKey: FTIJOYTWXHTOBT-FCQUAONHSA-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 398.53, ALogP 4.63, HBA 5, HBD 0, PSA 51.13, QED 0.68
Compound (SMILES): O=C(N/N=C/c1ccccc1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1
InChIKey: CLJPDYMKWKWPJY-JVWAILMASA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.46, ALogP 4.76, HBA 3, HBD 1, PSA 61.77, QED 0.38
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1ccc(F)cc1
InChIKey: XZONYYFHQICDAM-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 412.43, ALogP 4.26, HBA 5, HBD 2, PSA 88.49, QED 0.45
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])o2)c1
InChIKey: RYMBMAVHNVPXJR-UDWIEESQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Orthogonal Assay: MALME3 CTG Assay Measured in Cell-Based System Using Plate Reader - 2084-04_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 14583 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.43, ALogP 2.76, HBA 8, HBD 2, PSA 153.14, QED 0.31
Compound (SMILES): Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O
InChIKey: YBAIWUIPYQTZEG-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 332.36, ALogP 3.67, HBA 5, HBD 3, PSA 85.41, QED 0.39
Compound (SMILES): CCN(CC)c1ccc(/C=N/N=C(N)N)c(O)c1
InChIKey: CUTOJOYRQDEGLS-OVCLIPMQSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 249.32, ALogP 0.85, HBA 4, HBD 3, PSA 100.23, QED 0.41
Compound (SMILES): NCCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(-c3n[nH]c(=O)c4ccccc34)cc2)c1
InChIKey: FUSGHFKTWQRWPV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.55, ALogP 2.47, HBA 6, HBD 4, PSA 147.04, QED 0.29
Compound (SMILES): COc1cccc(NC(=S)N/N=C2\CC3CCC2(C)C3(C)C)c1
InChIKey: UHLHPOAKYMBUPI-HMMYKYKNSA-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 = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 331.49, ALogP 4.18, HBA 3, HBD 2, PSA 45.65, QED 0.64
Compound (SMILES): C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1O
InChIKey: XGSLUVVSOPYNSC-KPKJPENVSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 305.25, ALogP 0.09, HBA 9, HBD 2, PSA 148.43, QED 0.45
Compound (SMILES): CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C(/N)SC1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O
InChIKey: JWNVEWPCHLOLHW-KDHSSDPGSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 479.56, ALogP 3.22, HBA 7, HBD 2, PSA 128.66, QED 0.27
Compound (SMILES): C/C(=N\Nc1ncc(Cl)cc1Cl)c1ccc(N2CCOCC2)cc1
InChIKey: ZXNGJDRWRMNOQI-CIAFOILYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 365.26, ALogP 4.06, HBA 5, HBD 1, PSA 49.75, QED 0.66
Compound (SMILES): Cc1cc(O)nc(N/N=C/C2=C(N3CCOCC3)/C(=C\c3ccc(Cl)cc3)CC2)n1
InChIKey: LAJFUWIFBNQJGS-ZXABZMOOSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 425.92, ALogP 4.01, HBA 7, HBD 2, PSA 82.87, QED 0.56
Compound (SMILES): CC(C)Cc1cc(-c2ccc3[nH]nc(N)c3c2)on1
InChIKey: FQEODTMNWMDUMD-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 256.31, ALogP 3, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): NC(=O)c1ccc2c(ccn2-c2cccc(Cl)c2)c1
InChIKey: BAKPHSFGCXAQQE-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 270.72, ALogP 3.38, HBA 2, HBD 1, PSA 48.02, QED 0.76
Compound (SMILES): Cn1cc(C(=O)N/N=C/C(Br)=C\c2ccccc2)ccc1=O
InChIKey: PRSQVYWGYRCJLE-FCJXZZIYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 28183.83 nM (pChEMBL 4.550000190734863)
Descriptors: MW 360.21, ALogP 2.54, HBA 4, HBD 1, PSA 63.46, QED 0.67
Compound (SMILES): O=c1c(Cl)c(N/N=C/c2ccc(Cl)cc2)cnn1-c1ccccc1
InChIKey: ARIPLIRHYNVNGN-KEBDBYFISA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 359.22, ALogP 3.99, HBA 5, HBD 1, PSA 59.28, QED 0.57
Compound (SMILES): Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NC(=O)Cc2ccccc2)o1
InChIKey: DZWVJHIANBLEEN-FYJGNVAPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 363.37, ALogP 3.86, HBA 5, HBD 1, PSA 97.74, QED 0.41
Compound (SMILES): CCCCS(=O)(=O)Nc1ccc2c(c1)C(=NO)c1ccccc1-2
InChIKey: UICFBGNGAIMXNF-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.41, ALogP 3.44, HBA 4, HBD 2, PSA 78.76, QED 0.56
Compound (SMILES): CN(C)CCCOc1cc2c(c(-c3ccc(Nc4nc5ccccc5o4)cc3)c1)CNC2=O
InChIKey: DZGATJHVQUFYSK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 442.52, ALogP 4.81, HBA 6, HBD 2, PSA 79.63, QED 0.38
Compound (SMILES): Sc1nnc(-c2cc(-c3ccccc3)[nH]n2)n1/N=C/c1cccs1
InChIKey: VKVKLBBLGMJVQO-LICLKQGHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 > 49712 nM (pChEMBL 4.303999900817871)
Descriptors: MW 352.45, ALogP 3.57, HBA 7, HBD 2, PSA 71.75, QED 0.44
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3cn(C)c4ccccc34)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: FJHHLBXTRXTTFF-GUARRIROSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 636.75, ALogP 4.04, HBA 7, HBD 2, PSA 121.18, QED 0.29
Compound (SMILES): COc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1O
InChIKey: BTFZMLMPBYKRGU-CXUHLZMHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.37, ALogP 2.63, HBA 6, HBD 3, PSA 109.02, QED 0.33
Compound (SMILES): C=CC/N=C1\S/C(=C\c2ccc(N(C)C)cc2)C(=O)N1CC=C
InChIKey: LRFRNQSODLHFTP-PIVKVMHHSA-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 327.45, ALogP 3.4, HBA 4, HBD 0, PSA 35.91, QED 0.59
Compound (SMILES): Cc1cc(OCc2cccc(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: LKCNOGUUCKOMBY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 379.38, ALogP 4.11, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): Nc1ncc(-c2ccoc2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: CQBBMNXXVMOFCA-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 444.49, ALogP 6.59, HBA 5, HBD 3, PSA 93.18, QED 0.29
Compound (SMILES): NC(COc1cncc(-c2cc3ccncc3s2)c1)Cc1c[nH]c2ccccc12
InChIKey: GWJHMRBQEUHFOC-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 400.51, ALogP 4.79, HBA 5, HBD 2, PSA 76.82, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1
InChIKey: FKKSWBBZJQVWNP-OVCLIPMQSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 247.69, ALogP 2.43, HBA 2, HBD 2, PSA 57.25, QED 0.64
Compound (SMILES): C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(OC)c21
InChIKey: DTRVITGVFDLNCO-VLGSPTGOSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 407.31, ALogP 3.91, HBA 5, HBD 0, PSA 43.59, QED 0.62
Compound (SMILES): O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1
InChIKey: ZYAXDDUXUKIJMB-JXTNESPGSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 290.78, ALogP 3.74, HBA 3, HBD 1, PSA 41.46, QED 0.68
Compound (SMILES): NC1CCC(Nc2nccc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: ADMFLILDQJSEIK-UHFFFAOYSA-N
Target: Megakaryocyte-associated tyrosine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P42679
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MATK
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
InChIKey: FYVLIQFAXZCRGN-YZSQISJMSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 408.46, ALogP 4.58, HBA 5, HBD 1, PSA 76.47, QED 0.37
Compound (SMILES): C=CCn1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs/c1=N\c1ccccc1
InChIKey: JDAHFFDYJBXFPI-FCQUAONHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 441.58, ALogP 3.66, HBA 6, HBD 0, PSA 63.9, QED 0.55
Compound (SMILES): CCNC(=S)N/N=C(\C)c1ccc(N2CCOCC2)cc1
InChIKey: LFCKSMSVVVMCEM-SFQUDFHCSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 306.44, ALogP 1.73, HBA 4, HBD 2, PSA 48.89, QED 0.5
Compound (SMILES): COc1cc(/C=N/N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)ccc1O
InChIKey: ZMDHFZJVRUKAKR-UVHMKAGCSA-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.46, ALogP 3.63, HBA 5, HBD 1, PSA 79.2, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3ccncc3)cc2)cc1
InChIKey: NEQNWYSPLFAEHL-MFKUBSTISA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: PUBCHEM_BIOASSAY: uHTS fluorescence assay for the identification of Human Immunodeficiency Virus Fusion Inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1991, AID434967]
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 388.43, ALogP 3.5, HBA 5, HBD 2, PSA 92.68, QED 0.5
Compound (SMILES): Cc1n[nH]c2c1C(c1ccccc1F)C1=C(CC(C)(C)CC1=O)N2
InChIKey: WYBRFXSHAXWYIZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: JAK2
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 325.39, ALogP 4.06, HBA 3, HBD 2, PSA 57.78, QED 0.83
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)C(O)(c1ccccc1)c1ccccc1
InChIKey: FPQHXFMYXQZPSV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IW41
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK5
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.91, ALogP 3.59, HBA 3, HBD 4, PSA 73.39, QED 0.39
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Cl
InChIKey: CKULKCOMIUQYDK-ZBKNUEDVSA-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 344.76, ALogP 3.25, HBA 7, HBD 0, PSA 82.51, QED 0.52
Compound (SMILES): C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccs1
InChIKey: WLRVTYYDAFGCHA-RIYZIHGNSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 340.39, ALogP 2.14, HBA 7, HBD 2, PSA 127.69, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C(C#N)=N/Nc2ccccc2[N+](=O)[O-])cc1
InChIKey: FQIDYNXWMIMEMA-XMHGGMMESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 324.3, ALogP 2.78, HBA 7, HBD 1, PSA 117.62, QED 0.38
Compound (SMILES): CCCc1ccc(OCc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)o2)c(OC)c1
InChIKey: HHWSFPWRVYCMEV-ZVHZXABRSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 437.45, ALogP 4.49, HBA 7, HBD 1, PSA 116.2, QED 0.28
Compound (SMILES): CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(F)cc3F)c2C)C(=O)N1CC
InChIKey: PSZFUMALNWGYPU-DZHGSHHNSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose-response cell-based counterscreen assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): Sphingosine 1-Phosphate Receptor 3 (S1P3) agonist assay Set 2. (Class of assay: confirmatory) 
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.47, ALogP 4.68, HBA 4, HBD 0, PSA 37.6, QED 0.71
Compound (SMILES): O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccc2c(c1)OCO2
InChIKey: FITKIYNOJBCGBQ-IPWSLINPSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 328.75, ALogP 3.41, HBA 4, HBD 1, PSA 59.92, QED 0.69
Compound (SMILES): Cc1ccccc1-n1c(=O)/c(=C\c2ccco2)s/c1=C(/C#N)C(=O)Nc1ccccc1
InChIKey: KVPPODXULKMOJI-TVDLNIMFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 427.49, ALogP 2.94, HBA 6, HBD 1, PSA 88.03, QED 0.54
Compound (SMILES): Cc1ncc(CO)c(/C=N/NC(=S)Nc2ccc(Cl)c(Cl)c2)c1O
InChIKey: IWDXXTGTBGEVLM-KPSZGOFPSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 385.28, ALogP 3.22, HBA 5, HBD 4, PSA 89.77, QED 0.37
Compound (SMILES): Nc1nnc2cccc(Cl)n12
InChIKey: IHZHBWVYQLECGM-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 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 168.59, ALogP 0.96, HBA 4, HBD 1, PSA 56.21, QED 0.6
Compound (SMILES): O=c1[nH]c2sc3c(c2c2nc(-c4ccncc4)nn12)CCCC3
InChIKey: HMKKDSBJGMESJD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RET
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.38, ALogP 2.57, HBA 6, HBD 1, PSA 75.94, QED 0.58
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)n1)Nc1ccnc2c(F)cccc12
InChIKey: RQJIDUOCLNMUHR-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 350.28, ALogP 4.43, HBA 3, HBD 2, PSA 66.91, QED 0.67
Compound (SMILES): Cn1nc(N)c2c(-c3ccc(NC(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc3)ccnc21
InChIKey: RPDVCUCXMGWTFA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 444.39, ALogP 5.02, HBA 5, HBD 3, PSA 97.86, QED 0.39
Compound (SMILES): COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1
InChIKey: ILUGAYBMBIJXHC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 589.73, ALogP 6.51, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): O=C(N/N=C/c1ccccn1)c1cc(-c2ccncc2)nc2ccccc12
InChIKey: QWMFOPZHDXETGS-ZVHZXABRSA-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 353.39, ALogP 3.46, HBA 5, HBD 1, PSA 80.13, QED 0.45
Compound (SMILES): Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(CCCOC(C)C)c3nc12
InChIKey: CSCFNFCPCBNXEL-SZXQPVLSSA-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 461.55, ALogP 3.45, HBA 8, HBD 0, PSA 101.75, QED 0.32
Compound (SMILES): COc1ccc(-c2cnnc(N/N=C/c3ccc(O)c(OC)c3)n2)cc1
InChIKey: IKJGHSGBXOVMMN-VXLYETTFSA-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 351.37, ALogP 2.71, HBA 8, HBD 2, PSA 101.75, QED 0.52
Compound (SMILES): Cc1c(O)ccc(/C(Cc2ccc3ccccc3n2)=N\N)c1O
InChIKey: OEYGQMYNEWGXKZ-PGMHBOJBSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 307.35, ALogP 2.86, HBA 5, HBD 3, PSA 91.73, QED 0.39
Compound (SMILES): COc1cc(C(=O)N/N=C/c2cc([N+](=O)[O-])cs2)cc(OC)c1OC
InChIKey: AUMUMEXFBSRCIK-FRKPEAEDSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 365.37, ALogP 2.45, HBA 8, HBD 1, PSA 112.29, QED 0.46
Compound (SMILES): Cl.O=C(O)c1ccccc1N/N=C\c1ccnc2ccccc12
InChIKey: WCBGRMQTJFLNBL-XHFAFUTOSA-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 291.31, ALogP 3.38, HBA 4, HBD 2, PSA 74.58, QED 0.57
Compound (SMILES): CCOC(=O)/C=c1\s/c(=C\c2ccc3cc(OC)ccc3c2)c(=O)n1CC(=O)NCC1CCCO1
InChIKey: NEWSIJKERMBALI-GCHCWRHXSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 496.59, ALogP 1.54, HBA 8, HBD 1, PSA 95.86, QED 0.48
Compound (SMILES): COC(=O)c1cc(=O)n(-c2ccc(F)cc2)/c(=N/c2ccc(F)cc2)s1
InChIKey: GBVALLVLDYCKRT-UZYVYHOESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.37, ALogP 3.2, HBA 6, HBD 0, PSA 60.66, QED 0.66
Compound (SMILES): CCCc1cc(C(=O)N/N=C/c2ccc(CC)s2)c2ccccc2n1
InChIKey: KVXJHDODFJHNDX-FYJGNVAPSA-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.48, ALogP 4.58, HBA 4, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nonc2C)cc1
InChIKey: ZBBUFTYNLFVNRD-NTUHNPAUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 260.25, ALogP 1.15, HBA 6, HBD 1, PSA 89.61, QED 0.66
Compound (SMILES): O=C(N/N=C/c1cccs1)c1cncc(Br)c1
InChIKey: JLUPRODENZUYQM-VGOFMYFVSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 310.18, ALogP 2.67, HBA 4, HBD 1, PSA 54.35, QED 0.7
Compound (SMILES): COCCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1
InChIKey: QXXQYGGGPMJCFG-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 322.43, ALogP 0.97, HBA 5, HBD 2, PSA 58.12, QED 0.35
Compound (SMILES): Cc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c(O)c1
InChIKey: PGCCBECMXDQXGR-FSJBWODESA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 396.83, ALogP 5.31, HBA 5, HBD 2, PSA 95.96, QED 0.35
Compound (SMILES): CC(SCC1CCC2CC1C2(C)C)C(N)=O
InChIKey: NKUFVXRKKRVOQA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU85
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1D
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 241.4, ALogP 2.67, HBA 2, HBD 1, PSA 43.09, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC1O
InChIKey: IYXQRCXQQWUFQV-FCXRPNKRSA-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): COc1c(O)ccc(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1[N+](=O)[O-]
InChIKey: FGJVZAYRUFPPTA-GIJQJNRQSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 373.32, ALogP 1.84, HBA 8, HBD 2, PSA 132.52, QED 0.46
Compound (SMILES): COc1ccccc1/C=C\C(=O)NCC(=O)N/N=C/c1cccc(OC)c1O
InChIKey: DLDZSVVUEOZRLZ-MGHXBXHLSA-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 = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.4, ALogP 1.69, HBA 6, HBD 3, PSA 109.25, QED 0.37
Compound (SMILES): CCCOc1ccc(/C=N/Nc2ccccc2[N+](=O)[O-])c(O)c1
InChIKey: GLEPTLUYSWJKQZ-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 315.33, ALogP 3.54, HBA 6, HBD 2, PSA 96.99, QED 0.46
Compound (SMILES): O=C1C2C3C=CC(C4CC34)C2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: OWNXLMORTLNWRE-AUEPDCJTSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 403.39, ALogP 3.24, HBA 6, HBD 0, PSA 106.02, QED 0.26
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)c1OC
InChIKey: YJBQFUAUUSSGAD-RGVLZGJSSA-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 353.38, ALogP 2.96, HBA 5, HBD 2, PSA 84.94, QED 0.53
Compound (SMILES): c1coc(-c2ccc3nncn3c2)c1
InChIKey: NRFAFIWUINYRTD-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  7190 nM (pChEMBL 5.14300012588501)
Descriptors: MW 185.19, ALogP 1.99, HBA 4, HBD 0, PSA 43.33, QED 0.58
Compound (SMILES): CC(/C=C/c1ccccc1)=N/NC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIKey: XAAMBDLSYIFFOG-ZTTTVGJDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 365.39, ALogP 2.35, HBA 5, HBD 2, PSA 89.02, QED 0.61
Compound (SMILES): C/C(=N\NC(=S)NC(C)C)c1ccco1
InChIKey: ROIKJQRMFJRDFP-XYOKQWHBSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 225.32, ALogP 1.88, HBA 3, HBD 2, PSA 49.56, QED 0.47
Compound (SMILES): COc1cccc(/C=N/Nc2cc(-n3nc(C)cc3-c3ccccc3)ncn2)c1O
InChIKey: GEDOTHCIFYYXNL-DHRITJCHSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 400.44, ALogP 3.8, HBA 8, HBD 2, PSA 97.45, QED 0.38
Compound (SMILES): Clc1cccc(Cl)c1/C=N\Nc1nccs1
InChIKey: JRVAKFFUGUGNMW-NSIKDUERSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 272.16, ALogP 3.9, HBA 4, HBD 1, PSA 37.28, QED 0.68
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cc2c(-c3ccccc3)n[nH]c2s1
InChIKey: WVFWTUJEHMVUBG-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 367.86, ALogP 4.87, HBA 3, HBD 2, PSA 57.78, QED 0.54
Compound (SMILES): Nc1nonc1C(=O)N/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: BZEPJPZUELCMEC-XCVCLJGOSA-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 266.17, ALogP -0.08, HBA 9, HBD 2, PSA 162.68, QED 0.44
Compound (SMILES): COc1ccc(/C=c2\sc3nc(-c4ccccc4OC)nn3c2=O)c(OC)c1
InChIKey: OTKMWGHZDAZYAF-YVLHZVERSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 395.44, ALogP 2.39, HBA 8, HBD 0, PSA 74.95, QED 0.52