lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1c2cc(Br)ccc2OC2C=CC=CC12
InChIKey: QKIZIUWIGADUDD-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 277.12, ALogP 3.14, HBA 2, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1cc2sc(-c3ccc(S(C)(=O)=O)cc3)c(C(=O)NCCCCO)c2cc1OC
InChIKey: FTSJIFLMLWRMMN-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 463.58, ALogP 3.49, HBA 7, HBD 2, PSA 101.93, QED 0.47
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O
InChIKey: UASMVRRVZNRGSL-GSHUGGBRSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 522.57, ALogP 4.16, HBA 5, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: FEVAIKKNKKBYKQ-YVYLOCOQSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 967.15, ALogP -3.06, HBA 23, HBD 7, PSA 377.17, QED 0.02
Compound (SMILES): COc1ccc(Cc2nnc(NC(=O)c3cccc([N+](=O)[O-])c3C)s2)cc1
InChIKey: FIYHJBMFYFESMN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 384.42, ALogP 3.61, HBA 7, HBD 1, PSA 107.25, QED 0.51
Compound (SMILES): Cc1cccc(N(NC(=O)C(C)(C)O)C(=O)c2ccccc2)c1
InChIKey: INFVRTRIZNWRSP-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 312.37, ALogP 2.44, HBA 3, HBD 2, PSA 69.64, QED 0.86
Compound (SMILES): COCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O
InChIKey: QRSMHONHSPLXSS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.81, ALogP 2.69, HBA 6, HBD 2, PSA 101.66, QED 0.54
Compound (SMILES): O=C(COC(=O)[C@@H]1CCCN1C(=O)c1cccs1)NCCc1ccccc1
InChIKey: XMJRGVHBPVBNOE-INIZCTEOSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.47, ALogP 2.25, HBA 5, HBD 1, PSA 75.71, QED 0.74
Compound (SMILES): COc1cc(/C=C2/S/C(=N\c3cccc(Br)c3)NC2=O)ccc1OCC(=O)O
InChIKey: UWGAHRWJGIAEKU-LZYBPNLTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 463.31, ALogP 3.81, HBA 6, HBD 2, PSA 97.22, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)cc1
InChIKey: UOSIKGNCJCOVJD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.68, ALogP 4.38, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): COc1cccc(CNC(=O)CCC2CCCN(Cc3cc(Cl)ccc3O)C2)c1
InChIKey: GXNZLBHSYDKCJY-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2113.3 nM (pChEMBL 5.675000190734863)
Descriptors: MW 416.95, ALogP 4.36, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)n2cnc3ccccc32)cc1
InChIKey: VKHBANSWZNQPDL-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase, dimeric NADP-preferring (SINGLE PROTEIN), Homo sapiens
UniProt: P30838
Assay: Inhibition of human ALDH3A1-mediated benzaldehyde oxidation preincubated for 1 min followed by substrate addition by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.35, ALogP 2.23, HBA 5, HBD 1, PSA 81.06, QED 0.8
Compound (SMILES): Cl.Cn1cccc1CNCCc1ccccc1
InChIKey: XKQOSNYYBHXUOL-UHFFFAOYSA-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 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.31, ALogP 2.36, HBA 2, HBD 1, PSA 16.96, QED 0.76
Compound (SMILES): CSCCC(NC(=O)c1ccccc1Br)C(=O)NNC(=O)c1csc(N2CCOCC2)n1
InChIKey: QDVOCIRFQIODMI-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 542.48, ALogP 2.05, HBA 8, HBD 3, PSA 112.66, QED 0.44
Compound (SMILES): c1ccc2c(C[C@@H]3CNCCN3CCC34CC5CC(CC(C5)C3)C4)cccc2c1
InChIKey: HFPZCPNYMSEVKR-KCFSFPSPSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 388.6, ALogP 5.26, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Cc1cc(C(=O)COC(=O)c2ccccc2O)c(C)n1CC1CCCO1
InChIKey: ZDXDXCLVSFEHNA-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: Assay of luciferase inhibitors in dose Measured in Biochemical System Using Plate Reader - 2078-05_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488894]
Measurement: AC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 357.41, ALogP 3.03, HBA 6, HBD 1, PSA 77.76, QED 0.64
Compound (SMILES): CC(C)c1ccc(-n2ncc(Cl)c(Oc3ccc(Cl)cc3)c2=O)cc1
InChIKey: CJWGCKWFQNORJC-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 375.26, ALogP 5.46, HBA 4, HBD 0, PSA 44.12, QED 0.61
Compound (SMILES): CCC[C@@H](CN1CCC[C@H]1CN1C(N)=NC[C@@H]1Cc1ccccc1)N1C[C@@H]([C@H](C)CC)N(CCCC2CCCC2)C1=N
InChIKey: DDENXCKSMYUDOW-PNGGRJFUSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 577.91, ALogP 5.8, HBA 5, HBD 2, PSA 75.19, QED 0.28
Compound (SMILES): CC(C)C(=O)NCCc1nc(-c2ccccc2Cl)no1
InChIKey: FAWKYGSNKQCVAR-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.75, ALogP 2.7, HBA 4, HBD 1, PSA 68.02, QED 0.92
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)NCc1cccs1
InChIKey: LDBRSFCXNZWQQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.92, ALogP 3.82, HBA 6, HBD 1, PSA 73.22, QED 0.59
Compound (SMILES): NC1=NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1
InChIKey: DGYYINVGTDMUNP-UITAMQMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2135, AID2682]
Measurement: IC50 = 44800 nM (pChEMBL 4.349999904632568)
Descriptors: MW 278.29, ALogP 1.08, HBA 5, HBD 2, PSA 101.98, QED 0.8
Compound (SMILES): COc1ccc(CCN2C(=O)C=CC2=O)cc1OC
InChIKey: VTEURHGUCFTVGM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3102 nM (pChEMBL 5.510000228881836)
Descriptors: MW 261.28, ALogP 1.17, HBA 4, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: MSPRUJDUTKRMLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.48, ALogP 3.34, HBA 5, HBD 0, PSA 47.36, QED 0.61
Compound (SMILES): O=C1NC(=S)SC1=Cc1cc(Br)ccc1O
InChIKey: ARKQCBSGSQCIEZ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 8937 nM (pChEMBL 5.050000190734863)
Descriptors: MW 316.2, ALogP 2.64, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)NC1(C(=O)N2CCOCC2)CCCCC1
InChIKey: PXAFROSUNDQQJB-UHFFFAOYSA-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 = 4657 nM (pChEMBL 5.329999923706055)
Descriptors: MW 399.41, ALogP 3.39, HBA 3, HBD 2, PSA 70.67, QED 0.82
Compound (SMILES): O=C(CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1
InChIKey: YEUDHEBXLNXSMI-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 13787 nM (pChEMBL 4.860000133514404)
Descriptors: MW 312.39, ALogP 3.11, HBA 2, HBD 0, PSA 23.55, QED 0.87
Compound (SMILES): Cc1cc(OCC(=O)NC2CCN(Cc3ccccc3)CC2)c2c(C)cc(=O)oc2c1
InChIKey: DRFPTAZYYDAWFF-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from CXCR7 (unknown origin) expressed in CHO cells after 1 hr by TopCount scintillation counting analysis
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.51, ALogP 3.57, HBA 5, HBD 1, PSA 71.78, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN3CCN(c4ccc(O)cc4)CC3)CC2)cc1
InChIKey: AYALMODMVJOKIJ-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  32450 nM (pChEMBL 4.488999843597412)
Descriptors: MW 458.58, ALogP 1.36, HBA 6, HBD 1, PSA 84.4, QED 0.73
Compound (SMILES): COc1ccc(Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: KAERBVZTGPZZHW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 277.71, ALogP 3.79, HBA 3, HBD 2, PSA 58.56, QED 0.89
Compound (SMILES): CCOC(=O)CSc1nnc(Cc2ccccc2)n1-c1cccc(Cl)c1
InChIKey: CWZFVXJCFDWXKY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 89.13 nM (pChEMBL 7.050000190734863)
Descriptors: MW 387.89, ALogP 4.17, HBA 6, HBD 0, PSA 57.01, QED 0.45
Compound (SMILES): CCCCCCCC(=O)Nc1cc(Cl)ccc1C(=O)O
InChIKey: NAAKECZOZBAQPL-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 297.78, ALogP 4.34, HBA 2, HBD 2, PSA 66.4, QED 0.7
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: OGEOPCYGVYMXDV-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development efforts to identify inhibitors of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1265, AID1308, AID1317, AID1399, AID1411, AID1806, AID862, AID920] Panel member name: STAT1 Inhibition
Measurement: IC50 > 55690 nM (pChEMBL 4.254000186920166)
Descriptors: MW 341.41, ALogP 3.93, HBA 5, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): Cc1ccc(C)c(CN2CCC(CNC(=O)CCc3nnc4ccc(N5CCCCC5)nn34)CC2)c1
InChIKey: PKJOZGYSNJSCPQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that activate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2237, AID2259]
Measurement: EC50  298.7 nM (pChEMBL 6.525000095367432)
Descriptors: MW 489.67, ALogP 3.69, HBA 7, HBD 1, PSA 78.66, QED 0.52
Compound (SMILES): CS(=O)(=O)/C(C#N)=C/c1cccn1S(=O)(=O)c1ccc(C#N)cc1
InChIKey: PHDQPFIAMMXMCO-OQLLNIDSSA-N
Target: Protein phosphatase methylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y570
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of the protein methylesterase PME-1: Gel-based Activity-Based Protein Profiling (ABPP) IC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2130, AID2143, AID2171, AID2174, AID2177, AID2232, AID2233, AID2291, AID463090, AID463091, AID463124, AID463130, AID463131, AID463132, AID463146, AID463149] Panel member name: PME-1 Assay Panel member description: Inhibition of endogenously expressed PME-1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.4, ALogP 1.51, HBA 7, HBD 0, PSA 120.79, QED 0.76
Compound (SMILES): COc1cc(/C=C2\Oc3ccc(C#Cc4ccc(O)cc4)cc3C2=O)cc(OC)c1
InChIKey: KBJSXLBQQHWEOV-OYKKKHCWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: EC50 > 89213 nM (pChEMBL 4.050000190734863)
Descriptors: MW 398.41, ALogP 4.43, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(F)c2)n1
InChIKey: UBIZGNFCTLTTAD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 327.32, ALogP 1.96, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccc(CO)cc3)c2=O)cc1
InChIKey: VLHCSOKANJVUSX-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 342.78, ALogP 3.48, HBA 5, HBD 1, PSA 64.35, QED 0.79
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2
InChIKey: JPDWKLZTGQEFDM-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: qHTS Assay: Assay details and protocol: The primary assay monitored ATP depletion using Promega's KinaseGlo technology, where ATP levels are measured through luminescence generated from firefly luciferase, a bioluminescent ATP-dependent enzymes. ATP was held at 35 μM, near its reported KM value, and the KM for galactose was determined under the 1536-well assay conditions to be 50-100M (FIG. 1A). As well, the IC50 for a commercially available CD45 inhibitor (N-(9,10-dioxo-9,10-dihydrophenanthren-2-yl)pivalamide) was confirmed (previously found to inhibit GALK (FIG. 1B)). This was used as the positive control for the assay. The assay used 5 nM GALK and a 1 hr incubation time, which gave sufficient signal:background and stability for the HTS.
Measurement: IC50 = 12186.7 nM (pChEMBL 4.909999847412109)
Descriptors: MW 426.4, ALogP 4.97, HBA 6, HBD 2, PSA 79.52, QED 0.61
Compound (SMILES): CSc1ccc(NC(=O)c2ccc(CN3CCc4ccccc43)cc2)cc1
InChIKey: YAQIKKBIALNQMC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 374.51, ALogP 5.22, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): O=c1c2ccccc2sn1-c1ccccc1Cl
InChIKey: PFRCTDKVBCHTRU-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 261.73, ALogP 3.71, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(NCCC(=O)N(CCc1ccccc1)Cc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: MICKPDZSSNGENE-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  8210 nM (pChEMBL 5.085999965667725)
Descriptors: MW 431.49, ALogP 3.99, HBA 4, HBD 1, PSA 92.55, QED 0.39
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc(CN)nn3)CC2)n1
InChIKey: QQRALFFNVXTMQZ-LQJZCPKCSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q07440
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of UBC13 Polyubiquitin Inhibitors using a Bfl-1 counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 853.05, ALogP -1.9, HBA 21, HBD 5, PSA 290.99, QED 0.04
Compound (SMILES): O=C(NCCCN1CCc2ccccc2C1)C1CCN(S(=O)(=O)N2CCCC2)CC1
InChIKey: IGKKASDDYVNLHM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 434.61, ALogP 1.6, HBA 4, HBD 1, PSA 72.96, QED 0.66
Compound (SMILES): CCc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN(Cc3ccc(Br)cc3)C(C)C)cc2)cc1
InChIKey: SOIUUQHALQGWPY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 572.57, ALogP 5.13, HBA 4, HBD 2, PSA 78.51, QED 0.32
Compound (SMILES): COc1ccc(Oc2c(/C=N/O)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: DHWOMVXPTCGVCE-YDZHTSKRSA-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). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.42, ALogP 3.96, HBA 7, HBD 1, PSA 85.94, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1Cl)c1cc(C2CC2)on1
InChIKey: UTNPMTKEFGJYRK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 1-alpha/beta (SINGLE PROTEIN), Homo sapiens
UniProt: P42224
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify activators of signal transducer and activator of transcription 3 (STAT3). (Class of assay: screening) [Related pubchem assays (depositor defined):AID1267, AID1309, AID1318, AID1398, AID1406, AID1805, AID871, AID932] Panel member name: STAT1 Activation
Measurement: EC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 262.7, ALogP 3.46, HBA 3, HBD 1, PSA 55.13, QED 0.92
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)NCC1(c2ccccc2)CCCC1
InChIKey: FITPJYWBPIPECW-UHFFFAOYSA-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 350.46, ALogP 2.97, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): COC(=O)C1=C(N)Oc2cc(C)n(CC3CCCO3)c(=O)c2C1c1ccccc1OC
InChIKey: DCBSQNRTTIRNJD-UHFFFAOYSA-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 = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 426.47, ALogP 2.21, HBA 8, HBD 1, PSA 102.01, QED 0.73
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C(=O)O)ccc2Cl)cc1
InChIKey: OCJQMYKXVFRIFV-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 305.72, ALogP 3.3, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): CC1(C(=O)NCCCNC(=O)C2(C)CC2(Br)Br)CC1(Br)Br
InChIKey: DSVHFIFTFAAMDQ-UHFFFAOYSA-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 = 4466.84 nM (pChEMBL 5.349999904632568)
Descriptors: MW 553.92, ALogP 3.4, HBA 2, HBD 2, PSA 58.2, QED 0.39
Compound (SMILES): Cn1c2ccccc2c2c(=O)oc3ccccc3c21
InChIKey: NPHMABSNHRNCIE-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescent Molecular Beacon assay. (Class of assay: confirmatory) 
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 249.27, ALogP 3.44, HBA 3, HBD 0, PSA 35.14, QED 0.45
Compound (SMILES): CC(C)(C)CCN1CCC[C@H](NC(=O)c2cc(Cl)cc(Cl)c2)C1
InChIKey: NTUDVDVWUJGHJL-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 357.33, ALogP 4.62, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1C
InChIKey: FOVVLARPCLEDCJ-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3). (Class of assay: confirmatory) 
Measurement: IC50  18.21 nM (pChEMBL 7.739999771118164)
Descriptors: MW 362.49, ALogP 5.08, HBA 3, HBD 1, PSA 37.3, QED 0.45
Compound (SMILES): Nc1ccc2c3[nH]c4cc(N)ccc4cc-3nc2c1
InChIKey: DSXFLAAATSEOFE-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  44740 nM (pChEMBL 4.348999977111816)
Descriptors: MW 248.29, ALogP 2.99, HBA 3, HBD 3, PSA 80.72, QED 0.42
Compound (SMILES): CC1(C)Nc2ccccc2C(=O)N1c1ccc(Br)cc1
InChIKey: DQOQCMQXBOGZGD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67489 nM (pChEMBL 4.171000003814697)
Descriptors: MW 331.21, ALogP 4.26, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@H]24)Nc1cc([N+](=O)[O-])ccc1N=C3NCc1ccccc1
InChIKey: SISMDDCPDNQGFC-NJLIDXMJSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18300 nM (pChEMBL 4.73799991607666)
Descriptors: MW 445.52, ALogP 4, HBA 6, HBD 2, PSA 99.87, QED 0.55
Compound (SMILES): COc1ccc(-c2nnc(C)c3nn(-c4ccc(Cl)cc4)cc23)cc1
InChIKey: OYCDXZAUSBGNEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 350.81, ALogP 4.45, HBA 5, HBD 0, PSA 52.83, QED 0.55
Compound (SMILES): COCCCNc1cc(C)nc2ccccc12.Cl
InChIKey: SPSSVBMHFXSDQL-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3757.3 nM (pChEMBL 5.425000190734863)
Descriptors: MW 230.31, ALogP 2.99, HBA 3, HBD 1, PSA 34.15, QED 0.8
Compound (SMILES): Cc1ccc(-c2nnc(NC(=O)COc3ccc(F)cc3Cl)o2)cc1C
InChIKey: OGGYCTMNWHLDPZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 375.79, ALogP 4.16, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O
InChIKey: HNNSUZPWERIYIL-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 300.27, ALogP 1.08, HBA 6, HBD 4, PSA 107.22, QED 0.53
Compound (SMILES): Cc1ccc(CNC(=O)CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: YYRYCTGWOVPJQK-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 341.37, ALogP 2.34, HBA 4, HBD 2, PSA 101.34, QED 0.6
Compound (SMILES): N#CC1C(C#N)C2CCC1C1C2N1c1ccccc1
InChIKey: ZBELJUULTIMALZ-UHFFFAOYSA-N
Target: Acyl-homoserine lactone acylase PvdQ (SINGLE PROTEIN), Pseudomonas aeruginosa (strain LESB58)
UniProt: Q9I194
Assay: PUBCHEM_BIOASSAY: Fluorescent Biochemical Primary HTS to Identify Inhibitors of P. aeruginosa PvdQ acylase Measured in Biochemical System Using Plate Reader and Imaging Combination - 2091-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488968]
Measurement: AC50 = 7801 nM (pChEMBL 5.110000133514404)
Descriptors: MW 249.32, ALogP 2.56, HBA 3, HBD 0, PSA 50.59, QED 0.72
Compound (SMILES): O=c1c2c(Br)cccc2sn1-c1ccccc1
InChIKey: ILMOVCZMBXQJAW-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.18, ALogP 3.81, HBA 3, HBD 0, PSA 22, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(O)c2ccccc12
InChIKey: XRFJYELKSPKALL-UHFFFAOYSA-N
Target: Protein RecA (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WHJ3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2097, AID2223, AID489010, AID492950]
Measurement: EC50 = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 278.31, ALogP 4.19, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): Oc1cccc(-c2ccccc2)n1
InChIKey: ZLUIDXRFWSPPCC-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 171.2, ALogP 2.45, HBA 2, HBD 1, PSA 33.12, QED 0.71
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)cc3)oc(=O)c3cc(OC)c(OC)cc23)cc1
InChIKey: MYUQJRYXBZZKFU-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 413.43, ALogP 5.02, HBA 6, HBD 0, PSA 81.69, QED 0.46
Compound (SMILES): CCCc1nnc(SCC(=O)Nc2ccc(OC)cc2)o1
InChIKey: IGDLFBMSKBWHDB-UHFFFAOYSA-N
Target: Steroidogenic factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13285
Assay: PubChem BioAssay. Counterscreen for inverse agonists of the liver receptor homolog-1 (LRH-1; NR5A2): Luminescence-based cell-based high throughput dose response assay to identify inverse agonists of the Steroidogenic Factor 1 Nuclear Receptor (SF1; NR5A1). (Class of assay: confirmatory) 
Measurement: IC50  15459 nM (pChEMBL 4.810999870300293)
Descriptors: MW 307.38, ALogP 2.76, HBA 6, HBD 1, PSA 77.25, QED 0.79
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c1
InChIKey: GALSECMVGWTIIH-UHFFFAOYSA-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. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182]
Measurement: IC50 = 18414 nM (pChEMBL 4.739999771118164)
Descriptors: MW 532.49, ALogP 4.77, HBA 4, HBD 0, PSA 60.93, QED 0.44
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2cccc(Br)c2)n1
InChIKey: CYMDJLBBTSTBPZ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 388.23, ALogP 3, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): O=C(NCc1cc(Cl)cc(Cl)c1)c1cccs1
InChIKey: WCLVCKGMSGAKFT-UHFFFAOYSA-N
Target: Chaperone protein dnaK (SINGLE PROTEIN), Escherichia coli
UniProt: C3TRK2
Assay: PUBCHEM_BIOASSAY: ITC - based assay for small molecule DnaK Modulators targeting the beta-domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1033, AID1494, AID1501, AID1503, AID1505]
Measurement: Kd  2800 nM (pChEMBL 5.552999973297119)
Descriptors: MW 286.18, ALogP 3.98, HBA 2, HBD 1, PSA 29.1, QED 0.91
Compound (SMILES): O=C1C(Br)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIKey: DBJSHCMPSZHIQH-UHFFFAOYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Escherichia coli
UniProt: Q8VNN2
Assay: PUBCHEM_BIOASSAY: HTS Dose response counterscreen for assays utilizing the enzyme, beta-galactosidase - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 > 66600 nM (pChEMBL 4.177000045776367)
Descriptors: MW 387.28, ALogP 5.99, HBA 1, HBD 0, PSA 17.07, QED 0.54
Compound (SMILES): CSc1ccccc1OCc1cc(C(=O)N2CCN(C)C(c3ccccc3)C2)no1
InChIKey: QPKQHAOORMNUQW-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 423.54, ALogP 4.1, HBA 6, HBD 0, PSA 58.81, QED 0.56
Compound (SMILES): COc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: XJPGOAXVZIHUHM-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: PUBCHEM_BIOASSAY: Dose Response of inhibitors of GRK2 binding with RNA aptamer, Powder Set1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 3004 nM (pChEMBL 5.519999980926514)
Descriptors: MW 412.31, ALogP 2.94, HBA 4, HBD 1, PSA 72.47, QED 0.76
Compound (SMILES): Cc1cc(=O)c2c(o1)C(=O)c1occc1C2=O
InChIKey: HTALCQINWRTCCC-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  62390 nM (pChEMBL 4.204999923706055)
Descriptors: MW 230.18, ALogP 1.32, HBA 5, HBD 0, PSA 77.49, QED 0.58
Compound (SMILES): Cl.O=C(Cn1cnnn1)c1ccc(O)c(O)c1
InChIKey: XEQLVLMCCYYZAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 220.19, ALogP -0.03, HBA 7, HBD 2, PSA 101.13, QED 0.56
Compound (SMILES): CC(C)(C)CCN1CCC[C@@H](NC(=O)COc2ccccc2Cl)C1
InChIKey: LJIWANQMRGKDSD-OAHLLOKOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 352.91, ALogP 3.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): Cl.OCc1ccccc1CNCc1ccccc1
InChIKey: AFEAYJZKYIUNBF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  2985.3 nM (pChEMBL 5.525000095367432)
Descriptors: MW 227.31, ALogP 2.47, HBA 2, HBD 2, PSA 32.26, QED 0.82
Compound (SMILES): CCCCCSc1nnc(C)c(O)n1
InChIKey: OTFCAKYDZUCINO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 213.31, ALogP 2.17, HBA 5, HBD 1, PSA 58.9, QED 0.6
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NC(=O)COC(=O)c2ccccn2)cc1
InChIKey: KHIMQLXXMNFGBY-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 363.4, ALogP 1.13, HBA 6, HBD 1, PSA 105.67, QED 0.77
Compound (SMILES): O=C(Cc1ccc(O)cc1)NCCN=C(S)NCc1ccccc1
InChIKey: IHUVFSJCCUOXHG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: PUBCHEM_BIOASSAY: Development of CDK5 inhibitors Measured in Biochemical System Using Plate Reader - 2083-01_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488916]
Measurement: AC50 = 27594 nM (pChEMBL 4.559999942779541)
Descriptors: MW 343.45, ALogP 2.13, HBA 3, HBD 4, PSA 73.72, QED 0.27
Compound (SMILES): CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1
InChIKey: ABNIYDTWWMFBAN-YVLHZVERSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2140, AID2686]
Measurement: IC50 = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 416.89, ALogP 4.26, HBA 5, HBD 2, PSA 87.99, QED 0.69
Compound (SMILES): CN(C)c1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: GMJIFBNHIJVRPY-BENRWUELSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 271.8, ALogP 3.16, HBA 5, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(Cl)cc4)C3)ccc21
InChIKey: GBFAZCSCJCEJFF-UHFFFAOYSA-N
Target: Major prion protein (SINGLE PROTEIN), Homo sapiens
UniProt: P04156
Assay: PubChem BioAssay. TRFRET-based cell-based high throughput dose response assay to identify inhibitors of cell surface Prion Protein (PRPC).   (Class of assay: confirmatory) 
Measurement: IC50 = 5863 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476, ALogP 3.63, HBA 4, HBD 1, PSA 86.79, QED 0.73
Compound (SMILES): Cc1ccc(N(CC(=O)NCC2CCCO2)S(=O)(=O)c2ccc(Cl)cc2)cc1C
InChIKey: KYXKIQYVJFZZHT-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.96, ALogP 3.45, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Cn1sc2ccccc2c1=O
InChIKey: YUEZDXYIYLQUPF-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Leuconostoc mesenteroides
UniProt: P11411
Assay: PUBCHEM_BIOASSAY: G6DPH counterscreen for TbHK1 inhibitors - Analogues series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2230, AID2600, AID449725, AID492951]
Measurement: IC50  25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 298.37, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.81
Compound (SMILES): O=C(C1CC1)N1CCc2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)ccc21
InChIKey: UGBYBGCCWJERKR-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 445.97, ALogP 3.15, HBA 4, HBD 0, PSA 60.93, QED 0.72