lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12
InChIKey: CZIGMBNEFWBEMD-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 238.25, ALogP 1.72, HBA 3, HBD 2, PSA 84.66, QED 0.71
Compound (SMILES): Cn1c(NCC(N)Cc2ccccc2)nc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O
InChIKey: RQVKVJIRFKVPBF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02779
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP3K10
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 461.57, ALogP 4.64, HBA 6, HBD 2, PSA 85.83, QED 0.37
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC
InChIKey: AYVUMJJNEANSDG-RQZCQDPDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 334.4, ALogP 2.85, HBA 6, HBD 1, PSA 69.15, QED 0.65
Compound (SMILES): CCOC(=O)c1c(NC(=O)C2C(C)(C)C2(C)C)sc2cnccc12
InChIKey: UGFZSOOMZPRIIC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.45, ALogP 4.09, HBA 5, HBD 1, PSA 68.29, QED 0.85
Compound (SMILES): Cc1ccc2nc(N/N=C\c3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1
InChIKey: HMJTZZLVDMCYCC-MTJSOVHGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 373.37, ALogP 4.55, HBA 7, HBD 1, PSA 106.45, QED 0.31
Compound (SMILES): COc1ccccc1C1C2=C(N=c3s/c(=C/c4cccc(OCC(=O)O)c4)c(=O)n31)c1ccccc1CC2
InChIKey: XCPQKGPAGJNOBL-PCLIKHOPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 2508.92 nM (pChEMBL 5.599999904632568)
Descriptors: MW 524.6, ALogP 3.79, HBA 7, HBD 1, PSA 90.12, QED 0.41
Compound (SMILES): Nc1ncnn2ccc(C(=O)Nc3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12
InChIKey: DASFSPDIWCMVRW-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 405.39, ALogP 3.35, HBA 6, HBD 4, PSA 126.44, QED 0.41
Compound (SMILES): Cc1cc(O)nc2[nH]nc(-c3cccc(-c4ccc(Cl)cc4)c3)c12
InChIKey: AESRIYKYGWVZLI-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 335.79, ALogP 4.96, HBA 3, HBD 2, PSA 61.8, QED 0.54
Compound (SMILES): CN1C2CCC1/C(=C/c1ccccn1)C(=O)/C2=C\c1ccccn1
InChIKey: JMGRVFAALAEULJ-MCOFMCJXSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 317.39, ALogP 2.99, HBA 4, HBD 0, PSA 46.09, QED 0.8
Compound (SMILES): O=C(CNC(=O)c1ccc([N+](=O)[O-])cc1)N/N=C\c1ccc(OC(=O)c2ccccc2)cc1
InChIKey: VNRLZXAZXOYAHS-QFEZKATASA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 446.42, ALogP 2.69, HBA 7, HBD 2, PSA 140, QED 0.18
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1
InChIKey: ZNMWIEZYWYQUIH-OGLMXYFKSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 517.56, ALogP 4.34, HBA 7, HBD 2, PSA 123.16, QED 0.2
Compound (SMILES): CC1CCCN1CCc1cc2cc(-c3ccc(OC(F)(F)F)cc3)ccc2[nH]1
InChIKey: MHHTXOIOMYDUOQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 388.43, ALogP 5.76, HBA 2, HBD 1, PSA 28.26, QED 0.6
Compound (SMILES): Cc1ccc(/C=N/c2ccccc2C(N)=O)cc1
InChIKey: UXBZQCDTBJTUDP-LICLKQGHSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 238.29, ALogP 2.84, HBA 2, HBD 1, PSA 55.45, QED 0.82
Compound (SMILES): CSc1nc(C)cc(OCC(=O)N/N=C/c2ccccc2O)n1
InChIKey: YFNBDYXCARJKLN-LZYBPNLTSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 332.39, ALogP 1.74, HBA 7, HBD 2, PSA 96.7, QED 0.36
Compound (SMILES): Cc1cc(-c2nnc(S)n2/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)[nH]n1
InChIKey: VDCKSZZWECWFSY-GIDUJCDVSA-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 363.79, ALogP 2.71, HBA 8, HBD 2, PSA 114.89, QED 0.32
Compound (SMILES): CCCC/N=C1\C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23
InChIKey: DLBGBJXPKUBMKV-QOCHGBHMSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 332.4, ALogP 4.26, HBA 3, HBD 1, PSA 52.9, QED 0.58
Compound (SMILES): CCOC(=O)c1c[nH]n2c(=O)cc(-c3ccncc3)nc12
InChIKey: IKIFANJBLBFWHU-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 > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 284.28, ALogP 1.26, HBA 6, HBD 1, PSA 89.35, QED 0.73
Compound (SMILES): CN(O)/C=N/C(=S)Nc1ccc(Cl)cc1Cl
InChIKey: ZJEXCBOQBXDYQW-LFYBBSHMSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays: 1220 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.16, ALogP 3.04, HBA 2, HBD 2, PSA 47.86, QED 0.38
Compound (SMILES): O=C(O)c1ccccc1N=N/C(=N/Nc1cc(S(=O)(=O)[O-])ccc1O)c1ccccc1.[Na+]
InChIKey: XBGLXASXFRESIN-JGXOCYJHSA-M
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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 440.44, ALogP 3.89, HBA 7, HBD 4, PSA 161.01, QED 0.11
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)O)cc3)c(=O)n2C1c1ccc(OC)cc1OC
InChIKey: QDRSIQDHEDWBCQ-CIAFOILYSA-N
Target: RNA-binding protein pos-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: G5EF15
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 85093 nM (pChEMBL 4.070000171661377)
Descriptors: MW 538.58, ALogP 2.28, HBA 10, HBD 1, PSA 125.65, QED 0.41
Compound (SMILES): CC(C)(C)NC(=S)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIKey: QPYGTYKQZIZYMB-YVLHZVERSA-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 346.41, ALogP 3.45, HBA 5, HBD 2, PSA 92.7, QED 0.38
Compound (SMILES): C/C(=N/NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O
InChIKey: GRNOUCSASKXWNP-FMCGGJTJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 372.38, ALogP 3.35, HBA 5, HBD 2, PSA 95.83, QED 0.42
Compound (SMILES): N#C/C(=C\C1=C(N2CCOCC2)/C(=C\c2ccc(Cl)cc2)CC1)C(=O)Nc1ccccc1F
InChIKey: WYIWEKXQKQANMX-VYBCSWDBSA-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 = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 463.94, ALogP 5.33, HBA 4, HBD 1, PSA 65.36, QED 0.48
Compound (SMILES): CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1
InChIKey: LWMUYQDLZDEWKY-BSYVCWPDSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 345.4, ALogP 3.66, HBA 4, HBD 1, PSA 63.58, QED 0.55
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2O)cc1OC
InChIKey: JNJBWBVLOVGJNN-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 = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.21, ALogP 2.94, HBA 5, HBD 2, PSA 80.15, QED 0.62
Compound (SMILES): Cc1ccc(OCC(=O)N/N=C/c2cccc3cccnc23)cc1
InChIKey: YPEWEXPQGWOGHJ-CIAFOILYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 319.36, ALogP 3.07, HBA 4, HBD 1, PSA 63.58, QED 0.58
Compound (SMILES): CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/c2cccc(CC)c2)CC1
InChIKey: QRWUIECHDMPYQU-QLBLWQCWSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 371.44, ALogP 2.29, HBA 6, HBD 2, PSA 94.72, QED 0.86
Compound (SMILES): Cc1cc(C)c(C)c(OCCCc2c(C(=O)O)[nH]c3c(-c4ccccc4C)cccc23)c1
InChIKey: UEWCRBHXCIZHHV-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 427.54, ALogP 6.78, HBA 2, HBD 2, PSA 62.32, QED 0.32
Compound (SMILES): Cc1ccc(/N=C/c2sc(O)c3ccccc23)c(C)c1
InChIKey: QDHMLNRGGFJWOZ-VCHYOVAHSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 281.38, ALogP 4.97, HBA 3, HBD 1, PSA 32.59, QED 0.66
Compound (SMILES): C=CC(=O)/N=c1\sc2ccccc2n1-c1ccccc1
InChIKey: XXHCDOHPIMQVNF-MSUUIHNZSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 280.35, ALogP 3.31, HBA 3, HBD 0, PSA 34.36, QED 0.66
Compound (SMILES): Cc1cc(C)c2oc(Nc3ccc(-c4cccc(C(N)=O)c4N)cc3F)nc2c1
InChIKey: TXHOCWWJSGCZLC-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 390.42, ALogP 4.68, HBA 5, HBD 3, PSA 107.17, QED 0.44
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc32)c1C
InChIKey: WINHZLLDWRZWRT-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.48, ALogP 3.33, HBA 3, HBD 3, PSA 77.23, QED 0.63
Compound (SMILES): Fc1ccc(-c2nc3cnccn3c2-c2ccnc(NCC3CC3)n2)cc1
InChIKey: FGWOKLCRQJXPPQ-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 360.4, ALogP 3.81, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): OCCNc1cc2cc(-c3cccnc3)ccc2cn1
InChIKey: ODNOTLMFNVWFTJ-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT3
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 2.7, HBA 4, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): N#CCC(=O)N/N=C/c1ccc(Sc2nc3ccccc3s2)o1
InChIKey: HNYHMEFJXIKZNV-RQZCQDPDSA-N
Target: Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZU7
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120]
Measurement: IC50 = 9399 nM (pChEMBL 5.03000020980835)
Descriptors: MW 342.41, ALogP 3.4, HBA 7, HBD 1, PSA 91.28, QED 0.57
Compound (SMILES): COc1cccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)c1O
InChIKey: ANSUONDBHCOLOE-HYARGMPZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 346.39, ALogP 3.83, HBA 4, HBD 2, PSA 70.92, QED 0.54
Compound (SMILES): Cn1c2ccccc2c2cc(/C=N/NC(=O)c3cc(O)cc(O)c3)ccc21
InChIKey: NWKHKACZHWUEOR-WSDLNYQXSA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 359.39, ALogP 3.51, HBA 5, HBD 3, PSA 86.85, QED 0.39
Compound (SMILES): Nc1n[nH]c2c(-c3ccccc3)cccc12
InChIKey: HBTBJELEOZMBDS-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 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 209.25, ALogP 2.81, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2
InChIKey: OOUIOFHDBBEZBW-NTUHNPAUSA-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: Giardia lamblia growth inhibition. (Class of assay: confirmatory) [Related pubchem assays: 2451, 2472, 2464 ]
Measurement: Potency = 177827.9 nM (pChEMBL 3.75)
Descriptors: MW 251.31, ALogP 1.01, HBA 4, HBD 2, PSA 68.87, QED 0.47
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc3c(OC)cccc3[nH]2)cc1
InChIKey: CUIURBWCRSELQX-UDWIEESQSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 337.38, ALogP 3.34, HBA 4, HBD 2, PSA 75.71, QED 0.53
Compound (SMILES): Fc1ccc(/C=N/NC2=Nc3cccc4cccc2c34)cc1
InChIKey: JWPZSFIEQDPLJW-RGVLZGJSSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.31, ALogP 3.99, HBA 3, HBD 1, PSA 36.75, QED 0.56
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4ccc(Cl)c(Cl)c4)c3)cc12
InChIKey: CHTMRWQLNNRRFJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78368
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G2
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 427.34, ALogP 5.19, HBA 4, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cn(Cc5ccccc5)nn4)cc23)cc1OC
InChIKey: ZGZVRPRSFXRGCF-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 454.49, ALogP 4.14, HBA 7, HBD 2, PSA 106.95, QED 0.38
Compound (SMILES): CSC(=S)N/N=C/c1ccc(Br)cc1
InChIKey: IRHSUEYPHSATNP-IZZDOVSWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: PUBCHEM_BIOASSAY: Confirmation Dose Response screen for compounds that protect hERG from block by proarrhythmic agents. (Class of assay: confirmatory) [Related pubchem assays: 1511 (Primary HTS assay for 305616 compounds.)]
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 289.22, ALogP 3.02, HBA 3, HBD 1, PSA 24.39, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)c1cccs1
InChIKey: BNSHKSGHHCPPDV-VMPITWQZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 248.73, ALogP 4.3, HBA 2, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CN(/N=C/c1ccc(N(C)C)cc1)C1=NS(=O)(=O)c2ccccc21
InChIKey: TZEJUXVSLJJQGJ-LDADJPATSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Epi-absorbance-based dose response assay for common IMP-1 and VIM-2 inhibitors: biochemical high throughput screening assay to identify inhibitors of VIM-2 metallo-beta-lactamase. (Class of assay: confirmatory) 
Measurement: IC50 = 14965 nM (pChEMBL 4.829999923706055)
Descriptors: MW 342.42, ALogP 2.17, HBA 5, HBD 0, PSA 65.34, QED 0.63
Compound (SMILES): Nc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
InChIKey: CQFVDHNTTRWVQD-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 453.59, ALogP 5.15, HBA 6, HBD 1, PSA 68.68, QED 0.42
Compound (SMILES): Cc1ccc(-n2nc(C)c3c(=O)c4cc(Cl)ccc4n(O)c32)cc1
InChIKey: PTSPERXSBKTNTF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 339.78, ALogP 3.85, HBA 5, HBD 1, PSA 60.05, QED 0.54
Compound (SMILES): O=C1CSC(=S)N1/N=C/c1cccnc1
InChIKey: FZAAUTBSWARWQN-VZUCSPMQSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 237.31, ALogP 1.28, HBA 5, HBD 0, PSA 45.56, QED 0.57
Compound (SMILES): COCc1nnn(-c2nonc2N)c1C(=O)NN=C(C)c1ccc(O)cc1O
InChIKey: FSYMYDRMUOJVKB-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 = 100 nM (pChEMBL 7)
Descriptors: MW 388.34, ALogP -0.06, HBA 12, HBD 4, PSA 186.8, QED 0.33
Compound (SMILES): O=C(N/N=C/c1ccsc1)c1cc(-c2cccs2)nc2ccccc12
InChIKey: CEYVFPCBJTWVIV-RGVLZGJSSA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 363.47, ALogP 4.79, HBA 5, HBD 1, PSA 54.35, QED 0.42
Compound (SMILES): COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3F)cc2OC)c1
InChIKey: PFCUZXCHLYIMTJ-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 380.42, ALogP 4.4, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1
InChIKey: BPBZMLGWBVGXGV-BUVRLJJBSA-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 = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 385.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.72, QED 0.39
Compound (SMILES): CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(O)c(O)c1
InChIKey: AMRJMRWUBAZBKA-LDRVEFRDSA-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.41, ALogP 3.41, HBA 7, HBD 2, PSA 83.25, QED 0.56
Compound (SMILES): Cn1nccc1C(=O)N/N=C/c1c(O)ccc2ccccc12
InChIKey: PXQHQFFROBDEDK-LICLKQGHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 294.31, ALogP 2.04, HBA 5, HBD 2, PSA 79.51, QED 0.57
Compound (SMILES): O=c1c2c3c(sc2ncn1/N=C/c1ccc([N+](=O)[O-])o1)CCCC3
InChIKey: MFZMDTGFONQCPX-REZTVBANSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 344.35, ALogP 2.72, HBA 8, HBD 0, PSA 103.53, QED 0.41
Compound (SMILES): Cc1cc(OCC2CCC(C(=O)O)C2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl
InChIKey: XPPLYAKZGXYPOZ-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 429.86, ALogP 3.83, HBA 6, HBD 3, PSA 137.23, QED 0.63
Compound (SMILES): C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1
InChIKey: OTEMIVSGEDWQNA-GZTJUZNOSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 295.3, ALogP 4.18, HBA 5, HBD 1, PSA 80.67, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3)ccc21
InChIKey: WQEJLZRJDSKLCZ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IRAK4
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 287.32, ALogP 4.06, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@@H](CCSC)n3cc(CCO)nn3)CC2)nc(N2CCN(C(=O)CCCCCCCCCCNC(=O)[C@H]([C@@H](C)CC)n3cc(CCCCN=C(N)N)nn3)CC2)n1
InChIKey: OXQHTVRMFATSBN-FUHXMSDJSA-N
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay reconfirm. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493155]
Measurement: IC50 = 3813 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1306.78
Compound (SMILES): N#C/C(=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)C(N)=S
InChIKey: ZEKKGDYTYQNRFI-RCCKNPSSSA-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 385.47, ALogP 2.02, HBA 6, HBD 2, PSA 111.58, QED 0.46
Compound (SMILES): Fc1cccc(F)c1/C=N/NC(=S)Nc1cccnc1
InChIKey: YPKXLZGTGYNKFC-CAOOACKPSA-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 = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 292.31, ALogP 2.68, HBA 3, HBD 2, PSA 49.31, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccccc1Cl)c1[nH]nc2c1CCCC2
InChIKey: DWZWVADRKITVKP-RQZCQDPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 302.76, ALogP 2.71, HBA 3, HBD 2, PSA 70.14, QED 0.68
Compound (SMILES): COc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCc3c[nH]c4ccccc34)C2=O)ccc1OC(C)C(=O)O
InChIKey: WPHNXQHKYUSFKZ-LDNBCZFNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 541.63, ALogP 5.88, HBA 6, HBD 2, PSA 104.22, QED 0.26
Compound (SMILES): Oc1nncc(N/N=C/C=C/c2ccccc2)n1
InChIKey: KJCXVBPOBFLDQI-ZAUJTXRMSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 241.25, ALogP 1.69, HBA 6, HBD 2, PSA 83.29, QED 0.63
Compound (SMILES): COc1cc(/C=N/n2nnnc2Nc2ccccc2)cc(OC)c1OC
InChIKey: YXIYBCGMIIPAHZ-WOJGMQOQSA-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 354.37, ALogP 2.32, HBA 9, HBD 1, PSA 95.68, QED 0.65
Compound (SMILES): CC1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CCC(N)C4)cc3n21
InChIKey: SHNZBTHVGXHLLD-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 363.41, ALogP 2.04, HBA 6, HBD 2, PSA 88.56, QED 0.85
Compound (SMILES): COc1cc(-c2csc3c(C=CC(=O)NCCN(C)C)cnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C
InChIKey: UQNNJYLAPYGZBD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 568.7, ALogP 4.99, HBA 8, HBD 3, PSA 114.51, QED 0.22
Compound (SMILES): COc1ccc2c(c1OC)C[C@@H]1c3c(cc4c(c3-2)OCO4)CCN1C
InChIKey: UVDQDNQWGQFIAO-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of human 5-HT2C stably transfected in HEK293T cells measured after 1 hrs by FLIPR assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 339.39, ALogP 3.18, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): O=C1Nc2ccccc2Nc2cc(-c3ccncc3F)ccc21
InChIKey: PMXPVPGZZRMXIV-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 305.31, ALogP 4.2, HBA 3, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): O=C(N/N=C\c1cc(Br)ccc1O)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIKey: RRJSUJMFJJRYOX-BKUYFWCQSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1783 nM (pChEMBL 5.75)
Descriptors: MW 466.36, ALogP 3.09, HBA 5, HBD 2, PSA 99.07, QED 0.52
Compound (SMILES): Cn1cc(/C=N\O)nc2c(=O)n(-c3ccccc3)c(=O)nc1-2
InChIKey: XWGOOGZGAMEPPH-CHHVJCJISA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 297.27, ALogP 0.24, HBA 8, HBD 1, PSA 102.37, QED 0.41
Compound (SMILES): C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc2c(c1)OCCO2
InChIKey: DFPRJFHWJZDJFP-RGVLZGJSSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 308.34, ALogP 3.17, HBA 5, HBD 2, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc(/C=N/NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3Cl)c2)s1
InChIKey: SCXFRQINDUPWGS-CIAFOILYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 433.94, ALogP 4.27, HBA 5, HBD 2, PSA 87.63, QED 0.45
Compound (SMILES): Cc1ccc(/N=C/c2sc(O)c3ccccc23)cc1
InChIKey: BEHVOWXUVRYFMY-LICLKQGHSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.35, ALogP 4.67, HBA 3, HBD 1, PSA 32.59, QED 0.67
Compound (SMILES): COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1
InChIKey: LIWXNSHQIJJJEM-MTDXEUNCSA-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 594.68, ALogP 4.81, HBA 11, HBD 2, PSA 148.29, QED 0.15
Compound (SMILES): c1ccc2c(c1)Cc1c[nH]nc1-2
InChIKey: DGYDIEIMGSEYDK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki > 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 156.19, ALogP 1.98, HBA 1, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): O=C(O)c1ccccc1N/N=C/c1cc(Br)cc(Br)c1O
InChIKey: QYJZVCMXNOJUAE-REZTVBANSA-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 = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 414.05, ALogP 4.06, HBA 4, HBD 3, PSA 81.92, QED 0.52
Compound (SMILES): COc1ccc(C(=O)O/N=C(\C)c2ccccc2)cc1
InChIKey: ICSZJWPSCMKODU-SFQUDFHCSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 269.3, ALogP 3.28, HBA 4, HBD 0, PSA 47.89, QED 0.49
Compound (SMILES): CCOc1ccc2nc(/N=C/c3nc(-c4ccccc4)oc3O)sc2c1
InChIKey: FUDIXQJBCQWISJ-RGVLZGJSSA-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 = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 365.41, ALogP 4.81, HBA 7, HBD 1, PSA 80.74, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1cc2ccc(C)cc2nc1O
InChIKey: SJHSRXHAPLEQAQ-CAPFRKAQSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 382.42, ALogP 3.67, HBA 7, HBD 2, PSA 101.24, QED 0.62
Compound (SMILES): CCN(CC)c1ccc(/C=N/NC(=O)OC)c(O)c1
InChIKey: GMXXAMMBJIKULY-NTEUORMPSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 265.31, ALogP 1.93, HBA 5, HBD 2, PSA 74.16, QED 0.63
Compound (SMILES): Cc1ccnc2[nH]c3cc(C(C)C)ccc3c(=O)c12
InChIKey: NMHMCXTYPRADBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TBK1
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 252.32, ALogP 3.51, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): Cn1cc(-c2ccncn2)c(-c2ccc(F)cc2)n1
InChIKey: JZVUYHDTYQWBFB-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 254.27, ALogP 2.68, HBA 4, HBD 0, PSA 43.6, QED 0.71
Compound (SMILES): C/C(=N/OC(=O)c1ccc(C)cc1)c1cccs1
InChIKey: WSYNHGYSJDDXEV-PTNGSMBKSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 259.33, ALogP 3.64, HBA 4, HBD 0, PSA 38.66, QED 0.48
Compound (SMILES): NCCOc1cncc(C=Cc2ccncc2)c1
InChIKey: ZMBDLCDLIZXFHY-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 241.29, ALogP 1.98, HBA 4, HBD 1, PSA 61.03, QED 0.87
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccccc1Cl
InChIKey: GQJIHHFGCNRSJK-ZMOGYAJESA-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 409.83, ALogP 3.73, HBA 6, HBD 1, PSA 89.88, QED 0.29
Compound (SMILES): CN(C)CCOc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
InChIKey: DNWXPSYLVCYKCN-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.38, ALogP 2.27, HBA 4, HBD 2, PSA 84.24, QED 0.73
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc([N+](=O)[O-])cc1
InChIKey: CWHHMRBQVFXHSX-YBFXNURJSA-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 = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 380.32, ALogP 3.53, HBA 7, HBD 1, PSA 140.88, QED 0.39
Compound (SMILES): O=S(=O)(/N=C(\Sc1ccccc1)c1ccccc1)c1ccc(Cl)cc1
InChIKey: ZJRAJXNBOUSIOE-VZCXRCSSSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 387.91, ALogP 5.27, HBA 3, HBD 0, PSA 46.5, QED 0.35
Compound (SMILES): Cc1cc(/C=N/NC(=O)c2ccccc2F)c(C)n1-c1ccccc1
InChIKey: SQLGIGMJJURDIV-LPYMAVHISA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 335.38, ALogP 4, HBA 3, HBD 1, PSA 46.39, QED 0.57
Compound (SMILES): Cc1c(-c2ccc3[nH]nc(N)c3c2)nnn1Cc1ccccc1
InChIKey: UTFXYGYVDDLJER-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 304.36, ALogP 2.76, HBA 5, HBD 2, PSA 85.41, QED 0.61
Compound (SMILES): NC(=O)c1cccc2c1-c1ccccc1/C2=N/NC(N)=S
InChIKey: TWOXGNJYJQXXGI-AQTBWJFISA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 296.36, ALogP 1.35, HBA 3, HBD 3, PSA 93.5, QED 0.49
Compound (SMILES): Cc1cc(C)nc(NNC2=CC(=O)CC(C)(C)C2)n1
InChIKey: OJMJAMNWEAHDBV-UHFFFAOYSA-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 260.34, ALogP 2.28, HBA 5, HBD 2, PSA 66.91, QED 0.82
Compound (SMILES): CCOC(=O)c1ccccc1OCc1cc(/C=N/n2cnnc2)ccc1OC
InChIKey: VFAFKAOASBHHSV-FOKLQQMPSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 380.4, ALogP 2.92, HBA 8, HBD 0, PSA 87.83, QED 0.44
Compound (SMILES): CCOC(=O)C1CCCN(C(=O)c2ccc(C/N=c3\c(N4CCC(C)CC4)c(O)c3=O)cc2)C1
InChIKey: KOQYAEBKNBEEHQ-SZXQPVLSSA-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 467.57, ALogP 2.38, HBA 7, HBD 1, PSA 99.51, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Cl)cc1
InChIKey: QECJHEURTWFLJE-CAOOACKPSA-N
Target: DNA damage-inducible transcript 3 protein (SINGLE PROTEIN), Mus musculus
UniProt: P35639
Assay: PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2732, AID493217]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.75, ALogP 3.61, HBA 4, HBD 2, PSA 74.68, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(CC(C)O)c5)cnc(N)c34)cc2)c1
InChIKey: VKBFHTIUXUCYRQ-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKAA1
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 498.61, ALogP 5.74, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): CC(=O)c1sc(N/N=C\c2cccc(Br)c2)nc1C
InChIKey: RIHROQGWMABOMI-CHHVJCJISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with 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), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 338.23, ALogP 3.86, HBA 5, HBD 1, PSA 54.35, QED 0.52
Compound (SMILES): Oc1nncc(N/N=C/c2ccccn2)n1
InChIKey: OBKMCVKXGXLJQS-VZUCSPMQSA-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 216.2, ALogP 0.42, HBA 7, HBD 2, PSA 96.18, QED 0.57