lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)C1CCC(CN2C(Nc3ccccc3)=NC[C@@H]2Cc2ccccc2)CC1
InChIKey: VXEVNEODGFIABW-RVMZIBIISA-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 403.61, ALogP 6.23, HBA 3, HBD 1, PSA 27.63, QED 0.64
Compound (SMILES): CCOC(=O)C(NCCc1ccccc1)(NC(=O)CC)C(F)(F)F
InChIKey: XRTBOANADSEVSG-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Counterscreen for agonists of the human trace amine associated receptor 1 (hTAAR1): Fluorescence-based cell-based high throughput dose response assay to identify hTAAR1 agonist that also desensitize TAAR1 receptor response. (Class of assay: confirmatory) 
Measurement: IC50 = 8434 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.35, ALogP 2.17, HBA 4, HBD 2, PSA 67.43, QED 0.56
Compound (SMILES): Clc1ccccc1N=Nc1ccccn1
InChIKey: PBUSWBVETQKXIR-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  35035 nM (pChEMBL 4.454999923706055)
Descriptors: MW 217.66, ALogP 4.15, HBA 3, HBD 0, PSA 37.61, QED 0.7
Compound (SMILES): Cc1cc(NCCO)c2ccccc2n1.Cl
InChIKey: HWXOILWFHAQQHW-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 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 202.26, ALogP 1.95, HBA 3, HBD 2, PSA 45.15, QED 0.8
Compound (SMILES): Cc1c(CN2CCC(n3nccc3NC(=O)C3CC3)CC2)[nH]c2ccccc12
InChIKey: GMMZBXFKXKCYJA-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  596 nM (pChEMBL 6.224999904632568)
Descriptors: MW 377.49, ALogP 3.86, HBA 4, HBD 2, PSA 65.95, QED 0.71
Compound (SMILES): C#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H](CCCN=C(N)N)n3cc(C(N)[C@@H](C)CC)nn3)CC2)nc(N2CCN(C(=O)[C@H](CCCCN)n3cc([C@@H](N)CC(N)=O)nn3)CC2)n1
InChIKey: BZYQESWAJRJWGC-AFGUGZQPSA-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 994.22, ALogP -1.97, HBA 22, HBD 7, PSA 372.46, QED 0.02
Compound (SMILES): COc1ccc(-n2nc(C)cc2Nc2ccccc2C(=O)O)cc1
InChIKey: SWTXFXAFIQBLQQ-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 = 3722 nM (pChEMBL 5.429999828338623)
Descriptors: MW 323.35, ALogP 3.63, HBA 5, HBD 2, PSA 76.38, QED 0.75
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccoc1
InChIKey: QCUPCYZKYFPJAH-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 265.65, ALogP 2.88, HBA 3, HBD 2, PSA 79.54, QED 0.89
Compound (SMILES): CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: YNZCCURMXWWPLY-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  1496 nM (pChEMBL 5.824999809265137)
Descriptors: MW 432.57, ALogP 3.78, HBA 5, HBD 0, PSA 50.6, QED 0.54
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Cl)n1
InChIKey: WTHBCTKBSKBFLE-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 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 343.77, ALogP 2.89, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): Cc1ccc2nc(NC(=O)COC(=O)c3cccnc3)sc2c1
InChIKey: UWLPIPYMWKNQGO-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 327.37, ALogP 2.8, HBA 6, HBD 1, PSA 81.18, QED 0.75
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccccc1
InChIKey: BNLCKUOEYOMNTL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of AKR1C1 (unknown origin) incubated for 10 mins by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.84, HBA 4, HBD 1, PSA 64.36, QED 0.7
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)cc1
InChIKey: BAETXXNPJDZARW-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 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 465.58, ALogP 2.92, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nccs2)c1
InChIKey: TUFPXVPLOXZIMZ-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 = 14809 nM (pChEMBL 4.829999923706055)
Descriptors: MW 380.5, ALogP 2.25, HBA 6, HBD 1, PSA 82.61, QED 0.86
Compound (SMILES): FC(F)(F)c1cc(CCN2CCNC[C@@H]2Cc2ccccc2)cc(C(F)(F)F)c1
InChIKey: BTXVDTFVASAZJF-IBGZPJMESA-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 = 12313 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.41, ALogP 4.78, HBA 2, HBD 1, PSA 15.27, QED 0.71
Compound (SMILES): Cc1[nH]c2ccc(C(=O)OC(C)C(=O)N(C)c3ccccc3)cc2c1C
InChIKey: LAUDHXVAXBTCKI-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  749.3 nM (pChEMBL 6.125)
Descriptors: MW 350.42, ALogP 3.99, HBA 3, HBD 1, PSA 62.4, QED 0.72
Compound (SMILES): CC#CCCCC(=O)Nc1ccc(C(=O)O)cc1
InChIKey: WTPYILMMUBBMIT-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 245.28, ALogP 2.52, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CC(C)c1cc(C(C)(C)c2ccc(O)c(C(C)C)c2)ccc1O
InChIKey: IJWIRZQYWANBMP-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: A confirmatory biochemical assay using the ADP-Hunter methodology, purified TAg, and ATP to quantify activity of synthesized compounds that inhibit the ATPase activity of Tag (3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1903, AID1909, AID2102, AID2501, AID2615, AID2775, AID435001, AID449729]
Measurement: IC50  26710 nM (pChEMBL 4.572999954223633)
Descriptors: MW 312.45, ALogP 5.67, HBA 2, HBD 2, PSA 40.46, QED 0.76
Compound (SMILES): C=CC(=O)N1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C\c2ccc(Cl)cc2)C1
InChIKey: UANWMDUDDVNHJV-WHYMJUELSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49756 nM (pChEMBL 4.302999973297119)
Descriptors: MW 398.29, ALogP 5.06, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Cl)cc(Cl)c1O
InChIKey: DKPUTSXUNGELDW-UQCOIBPSSA-N
Target: Phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04054
Assay: PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS hits for ATG4B inhibitors in a Phospholipase A2 assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504462, AID504475]
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 306.2, ALogP 3.19, HBA 4, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): C=CC[C@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@@H](COC(=O)[C@H](CC=C)CC(=O)OC(C)(C)C)Cc1c[nH]c2ccccc12
InChIKey: MLBVZRDRDGIHKH-QPWMFTQFSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 15940 nM (pChEMBL 4.800000190734863)
Descriptors: MW 659.82, ALogP 5.27, HBA 7, HBD 3, PSA 138.03, QED 0.12
Compound (SMILES): Cc1sc2ncnc(N3CCC(C(=O)c4ccccc4)CC3)c2c1C
InChIKey: PMNHLFLELQWCDB-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 351.48, ALogP 4.41, HBA 5, HBD 0, PSA 46.09, QED 0.66
Compound (SMILES): CC(C)(C)CN1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1CCO
InChIKey: GOUYUKOYEGKQEP-UHFFFAOYSA-N
Target: Galanin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60755
Assay: PubChem BioAssay. Fluorescence-based cell-based primary high throughput dose response assay to identify antagonists of the Galanin Receptor 3 (GalR3). (Class of assay: confirmatory) 
Measurement: IC50 = 2829 nM (pChEMBL 5.550000190734863)
Descriptors: MW 391.56, ALogP 3.86, HBA 5, HBD 1, PSA 39.6, QED 0.81
Compound (SMILES): Cc1ccc(/N=c2\ssnc2Cl)cc1[N+](=O)[O-]
InChIKey: SJZFBHPBFDWARA-LUAWRHEFSA-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 = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 287.75, ALogP 3.31, HBA 6, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): CCOc1ccc(Oc2c(Br)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1
InChIKey: QKWJIBVIUGYPTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 429.31, ALogP 5.31, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CC(=NNc1nc2ccccc2o1)c1ncccn1
InChIKey: FTVKANYOVYWVHC-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Viability counterscreen of potential LMP-1 inhibitors in HEK293 cell background Measured in Cell-Based System Using Plate Reader - 2122-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 15972 nM (pChEMBL 4.800000190734863)
Descriptors: MW 253.26, ALogP 2.45, HBA 6, HBD 1, PSA 76.2, QED 0.57
Compound (SMILES): CCOC(=O)[C@@H]1[C@H]2COc3ccc(Br)cc3[C@@H]2N2C(=O)N(c3cccc(Cl)c3)C(=O)[C@]12C
InChIKey: VAQUCSXHVOLKIF-LDQAXMLRSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 519.78, ALogP 4.57, HBA 5, HBD 0, PSA 76.15, QED 0.44
Compound (SMILES): c1ccc(-c2cn3ccccc3n2)cc1
InChIKey: KDHWCFCNNGUJCP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-NECA from A2A receptor in rat striatal membrane in presence of A1 receptor agonist N6-cyclopentyladenosine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 194.24, ALogP 3, HBA 2, HBD 0, PSA 17.3, QED 0.58
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCCC3)C2=S)cc1
InChIKey: IXGXEPVYDMHUEI-DBKYYFATSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5350 nM (pChEMBL 5.269999980926514)
Descriptors: MW 742.07, ALogP 6.46, HBA 6, HBD 4, PSA 85.68, QED 0.12
Compound (SMILES): CC1(C)CC[C@]2(C(=O)n3ccnc3)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ITFBYYCNYVFPKD-FMIDTUQUSA-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 541.74, ALogP 6.74, HBA 6, HBD 0, PSA 92.82, QED 0.39
Compound (SMILES): CCOc1ccc(NC(=O)c2ccc(CCN3CCc4ccccc4C3)cc2)cc1
InChIKey: DEKZHSHBOMNVKF-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 400.52, ALogP 4.94, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)c(F)cc2C(=O)O)cc1
InChIKey: JFGVNOBSICTXJA-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 = 2792.33 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.79, ALogP 4.73, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): O=C(C1CCCCN1Cc1ccccc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PVPMVXZXFWVOOU-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based counterscreen for antagonists of the G-protein coupled receptor 7 (GPR7): cell-based dose response assay to identify antagonists of the melanin-concentrating hormone receptor 1 (MCHR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 408.5, ALogP 3.3, HBA 5, HBD 0, PSA 69.93, QED 0.56
Compound (SMILES): CN(C)CCC(=O)N1C/C(=C/c2ccccc2)C(=O)/C(=C\c2ccccc2)C1.Cl
InChIKey: QQQHJEYQZIKRPM-LBQDPBSMSA-N
Target: Beta Lactamase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q932Y6
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of nucleotide-binding oligomerization domain containing 2 (NOD2) and receptor-interacting serine-threonine kinase 2 (RIPK2): Fluorescence-based cell-based high throughput dose response assay to identify non-selective inhibitors of the beta-lactamase enzyme (BLA). (Class of assay: confirmatory) 
Measurement: IC50  49681 nM (pChEMBL 4.303999900817871)
Descriptors: MW 374.48, ALogP 3.52, HBA 3, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): CC(C)Oc1cccc(-c2ccnc(N3CCC(C(N)=O)CC3)n2)c1
InChIKey: FEZHSOQGVVCFMF-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.63, HBA 5, HBD 1, PSA 81.34, QED 0.9
Compound (SMILES): COc1ccc(C(CNC(=O)C(C)c2ccc3cc(OC)ccc3c2)N(C)C)cc1
InChIKey: XFYTYUXTEZXNGI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRD1 homodimerization. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92426 nM (pChEMBL 4.033999919891357)
Descriptors: MW 406.53, ALogP 4.38, HBA 4, HBD 1, PSA 50.8, QED 0.6
Compound (SMILES): c1cc(CNCCCN2CCOCC2)ccn1
InChIKey: BWNMZQLUQBOZKU-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 235.33, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIKey: YICDSLBAVQXFOF-UHFFFAOYSA-N
Target: Phosphoethanolamine/phosphocholine phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT1
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds that inhibit PHOSPHO1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1565, AID1574]
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 299.35, ALogP 3.23, HBA 5, HBD 0, PSA 48.3, QED 0.7
Compound (SMILES): CC(=O)c1cccc(S(=O)(=O)NC2CCSc3ccccc32)c1
InChIKey: LHBAILFEEICQGK-UHFFFAOYSA-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 347.46, ALogP 3.4, HBA 4, HBD 1, PSA 63.24, QED 0.86
Compound (SMILES): Nc1ccc2c(c1)Cc1cc(N)c(Br)cc1-2
InChIKey: NMJFOZSVOUMRRQ-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  7570 nM (pChEMBL 5.120999813079834)
Descriptors: MW 275.15, ALogP 3.18, HBA 2, HBD 2, PSA 52.04, QED 0.62
Compound (SMILES): Cc1ccc(C)c(NC(=O)C2CC(O)CN2C(=O)Oc2ccccc2)c1
InChIKey: RTELDWWAFAFRQZ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 354.41, ALogP 2.88, HBA 4, HBD 2, PSA 78.87, QED 0.89
Compound (SMILES): COCc1ccc(OCCOc2ccc(Cl)cc2Cl)c(Cl)n1
InChIKey: WQIZRDJRZZYFGF-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): Synthesized compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801, AID463118, AID463119, AID463122, AID463123, AID463129, AID463225, AID504400]
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 362.64, ALogP 4.65, HBA 4, HBD 0, PSA 40.58, QED 0.53
Compound (SMILES): CCN(CC(=O)Nc1ccccc1C(F)(F)F)C(=O)c1ccc(-n2nc(C)c(CCC(=O)OC)c2C)cc1
InChIKey: DKYOPQCZOIKEOD-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71475 nM (pChEMBL 4.145999908447266)
Descriptors: MW 530.55, ALogP 4.71, HBA 6, HBD 1, PSA 93.53, QED 0.4
Compound (SMILES): Cc1ccc(CNC(=O)C(C)OC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)cc1
InChIKey: MCUDAAIEPNXAMY-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 439.94, ALogP 4.37, HBA 5, HBD 1, PSA 73.22, QED 0.55
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccncc1
InChIKey: UTOBTOPDEVPLMJ-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 276.68, ALogP 2.69, HBA 3, HBD 2, PSA 79.29, QED 0.9
Compound (SMILES): CCCCCC(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)c2ccc(OC)cc2)C3)c1
InChIKey: VRYFLDYTIZVGBI-DCCUJTHKSA-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, Cherry Pick 1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488855]
Measurement: EC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492.58, ALogP 3.48, HBA 6, HBD 2, PSA 123.32, QED 0.52
Compound (SMILES): O=C(CNc1ccncc1)c1ccc(O)c(O)c1
InChIKey: GGJQGIRHXYGLTP-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 244.25, ALogP 1.79, HBA 5, HBD 3, PSA 82.45, QED 0.56
Compound (SMILES): CCOc1ccccc1NC(=O)COc1cccnc1[N+](=O)[O-]
InChIKey: RABVLAHHWQFTSI-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 317.3, ALogP 2.41, HBA 6, HBD 1, PSA 103.59, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
InChIKey: VSOUVTHJARQIOZ-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 = 7530 nM (pChEMBL 5.119999885559082)
Descriptors: MW 480.57, ALogP 2.52, HBA 6, HBD 2, PSA 100.21, QED 0.57
Compound (SMILES): CC1(C)CC(=O)N(c2ccc(NC(=O)c3ccccn3)cc2Cl)C1=O
InChIKey: VMKVEFRKXCKLPA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: PUBCHEM_BIOASSAY: Modulation of the Metabotropic Glutamate Receptor mGluR4: Rat PAM Potency. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2437, AID2807]
Measurement: EC50  2320 nM (pChEMBL 5.635000228881836)
Descriptors: MW 357.8, ALogP 3.28, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): O=[N+]([O-])c1cccc(SSc2cccc([N+](=O)[O-])c2)c1
InChIKey: ODOFDWDUSSFUMN-UHFFFAOYSA-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 = 7670 nM (pChEMBL 5.119999885559082)
Descriptors: MW 308.34, ALogP 4.3, HBA 6, HBD 0, PSA 86.28, QED 0.46
Compound (SMILES): N#C/C(=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)C(=O)Nc1ccccc1F
InChIKey: CZELQGNDBKMVQU-TYIAYESWSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: Discovery of Small Molecule Probes for H1N1 Influenza NS1A. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504399]
Measurement: IC50  3831 nM (pChEMBL 5.416999816894531)
Descriptors: MW 429.5, ALogP 4.68, HBA 4, HBD 1, PSA 65.36, QED 0.55
Compound (SMILES): Clc1cccc(/N=c2\ssnc2Cl)c1
InChIKey: HETDLPPJOQUSBF-FLIBITNWSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CN(Cc1ccc(F)cc1)C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12
InChIKey: HTUQHXVNLVDBBN-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.42, ALogP 4.45, HBA 5, HBD 0, PSA 72.64, QED 0.43
Compound (SMILES): CC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1
InChIKey: XWNBYCLNUZWIKB-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 = 30752 nM (pChEMBL 4.510000228881836)
Descriptors: MW 467.5, ALogP 2.55, HBA 7, HBD 1, PSA 118.85, QED 0.29
Compound (SMILES): O=C(Nc1cc(Cl)ccc1C(=O)O)c1ccc(OC(F)(F)F)cc1
InChIKey: FPDLRJQQMKYBND-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 359.69, ALogP 4.19, HBA 3, HBD 2, PSA 75.63, QED 0.86
Compound (SMILES): N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: LEABGADKSLIYJL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the GPR35 Receptor using an Image-Based Assay - Set 6. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 427.51, ALogP 3.22, HBA 6, HBD 2, PSA 92.25, QED 0.48
Compound (SMILES): Cc1cc(OCC(=O)Nc2ncn[nH]2)cc(C)c1Cl
InChIKey: JTVHVHKMSRVLFZ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.72, ALogP 2.09, HBA 4, HBD 2, PSA 79.9, QED 0.9
Compound (SMILES): NC(Cc1ccc(O)cc1)C(=O)NN=Cc1ccc(N(CCCl)CCCl)cc1
InChIKey: WBMLOIZUPQOBPX-UHFFFAOYSA-N
Target: Latent membrane protein 1 (SINGLE PROTEIN), Human herpesvirus 4 (strain B95-8)
UniProt: P03230
Assay: PUBCHEM_BIOASSAY: Lymphoblastoid Cells (LCL) Cytotoxicity Secondary Assay Measured in Cell-Based System Using Plate Reader - 2122-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]
Measurement: AC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 423.34, ALogP 2.7, HBA 5, HBD 3, PSA 90.95, QED 0.31
Compound (SMILES): COc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)cc1
InChIKey: REUVKZNWGXCQKT-UHFFFAOYSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: PubChem BioAssay. Fluorescence Intensity-based biochemical primary high throughput dose response assay to identify activators of kallikrein-7 (K7) zymogen.   (Class of assay: confirmatory) 
Measurement: EC50 = 86401 nM (pChEMBL 4.059999942779541)
Descriptors: MW 318.38, ALogP 3.8, HBA 3, HBD 1, PSA 51.22, QED 0.8
Compound (SMILES): O=C(NCC(=O)N1CCOCC1)c1ccc(Cl)c(Cl)c1
InChIKey: PLNKESRTDUIKOM-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 317.17, ALogP 1.58, HBA 3, HBD 1, PSA 58.64, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)OCC(=O)NC23CC4CC(CC(C4)C2)C3)c1O
InChIKey: UQJBZRZSKHIGMU-UHFFFAOYSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 343.42, ALogP 2.94, HBA 4, HBD 2, PSA 75.63, QED 0.82
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1C
InChIKey: ZRCKEEUPFRUPHS-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 = 3707 nM (pChEMBL 5.429999828338623)
Descriptors: MW 514.56, ALogP 1.23, HBA 10, HBD 1, PSA 150.77, QED 0.35
Compound (SMILES): O=C1C=C(c2c(O)ccc3ccccc23)c2ccccc2C1=O
InChIKey: CEFYNLRCBQRIBG-UHFFFAOYSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 300.31, ALogP 3.74, HBA 3, HBD 1, PSA 54.37, QED 0.7
Compound (SMILES): OCCN1CCN(Cc2cc(Br)cc(Br)c2O)CC1
InChIKey: IKFLRSVQSSENPO-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  29.3 nM (pChEMBL 7.5329999923706055)
Descriptors: MW 394.11, ALogP 2.03, HBA 4, HBD 2, PSA 46.94, QED 0.82
Compound (SMILES): Fc1ccc(CNCc2cccc(Br)c2)cc1
InChIKey: TWUDJESNPPLFEB-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 = 30190 nM (pChEMBL 4.519999980926514)
Descriptors: MW 294.17, ALogP 3.88, HBA 1, HBD 1, PSA 12.03, QED 0.9
Compound (SMILES): COc1ccc2c(c1OC)C(=O)N1C2SC[C@H]1C(=O)NC1CCCC1
InChIKey: LEEYEIVIWVAOTG-RSXQAXDFSA-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 362.45, ALogP 2.33, HBA 5, HBD 1, PSA 67.87, QED 0.89
Compound (SMILES): O=C(NCc1ccccc1)n1sc2ccccc2c1=O
InChIKey: FAIALGLSVDABPL-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 284.34, ALogP 2.82, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CC1c2ccccc2-c2ccccc2N1C
InChIKey: LUUQWJODACKTPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 209.29, ALogP 3.86, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): COC(=O)c1c(NC(=O)c2cccc(F)c2)sc2c1CCC(C)C2
InChIKey: BEUPHCIEQJCRAZ-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 347.41, ALogP 4.05, HBA 4, HBD 1, PSA 55.4, QED 0.85
Compound (SMILES): NC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIKey: LWCOWPKRRXJNCW-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 359.45, ALogP 2.67, HBA 6, HBD 1, PSA 77.68, QED 0.91
Compound (SMILES): Cc1c([N+](=O)[O-])cc(N2C(=O)C=CC2=O)cc1[N+](=O)[O-]
InChIKey: LPPHNHBQYKUYHB-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 277.19, ALogP 1.24, HBA 6, HBD 0, PSA 123.66, QED 0.46
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(Br)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: DDXUBTONJGDEDE-WVIBYCHQSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1: a luminescent TIM10 yeast counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID493002]
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 489.37, ALogP 5.15, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCCC(=O)Nc1cccc(NC(=O)c2ccccc2C)c1
InChIKey: YGBASTQVLPQMPV-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibition of SFLLRN-NH2-stimulated PAR1-mediated platelet activation in platelet-rich human plasma assessed as surface expression of P-selectin after 20 mins by flow cytometry
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.37, ALogP 3.99, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(CC(=O)O)cc3)cc2)cc1C
InChIKey: URDMETRPKKHCTF-UHFFFAOYSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: PubChem BioAssay. VEID(2) R110 Enzymatic Primary HTS to identify Inhibitors of Caspase 6 Measured in Biochemical System Using Plate Reader - 7052-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 49260 nM (pChEMBL 4.309999942779541)
Descriptors: MW 427.55, ALogP 4.88, HBA 4, HBD 2, PSA 83.47, QED 0.56
Compound (SMILES): Cc1cc(C)cc(N(C)S(=O)(=O)c2nnc(NC(=O)COc3ccc(C)c(C)c3)s2)c1
InChIKey: MPDPGLIJTDDFHJ-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse SLC26A3 expressed in FRT cells coexpressing YFP iodide-sensing protein assessed as iodide-chloride exchange incubated for 10 mins by fluorescence quenching analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.58, ALogP 3.61, HBA 7, HBD 1, PSA 101.49, QED 0.54
Compound (SMILES): Clc1nss/c1=N\c1ccc2ccccc2c1
InChIKey: BRPSNVZQLQOSPQ-OWBHPGMISA-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 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 278.79, ALogP 4.24, HBA 4, HBD 0, PSA 25.25, QED 0.61
Compound (SMILES): Cc1cn(CC(=O)c2ccc(O)c(O)c2)cn1.Cl
InChIKey: WUGJJSCRCVXZCX-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 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 232.24, ALogP 1.49, HBA 5, HBD 2, PSA 75.35, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)CSc1nnc(-c2cnccn2)n1C
InChIKey: YHSWWHRRGBPGOZ-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.44, ALogP 2.4, HBA 8, HBD 1, PSA 94.82, QED 0.64
Compound (SMILES): Clc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
InChIKey: RZBJBIDHOBSXEP-UHFFFAOYSA-N
Target: SUMO E1/E2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P63279
Assay: PUBCHEM_BIOASSAY: SAR analysis of SUMOylation using HTRF in an in-Vitro dose response assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2006, AID2011, AID2018, AID2069, AID2658]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.79, ALogP 5.17, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2ccc(O)c(CN(C)C)c12.Cl
InChIKey: FNWPIKTYRUOJDW-UHFFFAOYSA-N
Target: DNA repair and recombination protein RAD54-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q92698
Assay: PubChem BioAssay. Identification of Inhibitors of RAD54 Measured in Biochemical System Using Plate Reader - 2159-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  52600 nM (pChEMBL 4.2789998054504395)
Descriptors: MW 382.46, ALogP 3.89, HBA 6, HBD 1, PSA 63.93, QED 0.66
Compound (SMILES): COC(=O)[C@H](C)NC(=O)NC(C)CCc1ccccc1
InChIKey: JVANZOQBPDRQRF-KIYNQFGBSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation from Single Well HTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID701]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.35, ALogP 1.87, HBA 3, HBD 2, PSA 67.43, QED 0.78
Compound (SMILES): COc1ccc(CN(C)C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(OC)c1
InChIKey: FXBJRYJGAPXBOM-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  2370.7 nM (pChEMBL 5.625)
Descriptors: MW 510.62, ALogP 3.4, HBA 7, HBD 1, PSA 100.54, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4
InChIKey: DTFARBHXORYQBF-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 28455 nM (pChEMBL 4.546000003814697)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: IVXCCONSJKCOIB-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 <= 1000 nM (pChEMBL 6)
Descriptors: MW 329.45, ALogP 3.63, HBA 5, HBD 2, PSA 54.02, QED 0.75
Compound (SMILES): COc1ccc(OC)c(C(=O)CN2C(=O)NC(C)(c3ccccc3)C2=O)c1
InChIKey: KDJIJHUONWGRHV-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 2.35, HBA 5, HBD 1, PSA 84.94, QED 0.62
Compound (SMILES): O=C(Cn1ncc2c3ccccc3nc-2c1O)Nc1ccc(CN2CCCCC2)cc1
InChIKey: WLJMHDTYTPZXBE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: PUBCHEM_BIOASSAY: Dose Response screen for agonists of Angiotensin II Receptor Type 1 to assess selectivity of uHTS small molecule agonists hits of the APJ receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2520, AID2580]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.5, ALogP 3.87, HBA 6, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): CC(=O)N1CCC(N2CCN(c3ccccc3F)CC2)CC1
InChIKey: DGZHDCOAURPHLR-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.4, ALogP 1.96, HBA 3, HBD 0, PSA 26.79, QED 0.84