lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)CCC2
InChIKey: DGOKKNPUISUUGY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/CyclinA expressed in Sf9 cells using histone H1 as substrate after 80 mins by scintillation counting
Measurement: IC50 > 35000 nM (pChEMBL 4.455999851226807)
Descriptors: MW 279.34, ALogP 3.8, HBA 3, HBD 0, PSA 39.07, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)C(Cc2ccccc2)NS(=O)(=O)c2ccccc2F)cc1
InChIKey: UAKXCMFWOBLXDN-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  39310 nM (pChEMBL 4.40500020980835)
Descriptors: MW 491.57, ALogP 1.68, HBA 5, HBD 3, PSA 135.43, QED 0.42
Compound (SMILES): COc1cccc(-c2cc3nc(NCCN4CCCC4)n(C)c(=O)c3s2)c1
InChIKey: FWNCNSCNRYKSOG-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 384.51, ALogP 3.18, HBA 7, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): COc1cc2cc(NC(C)=O)cc(NCCCO)c2cc1OC
InChIKey: UFRHOFUIMPMQJH-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 318.37, ALogP 2.61, HBA 5, HBD 3, PSA 79.82, QED 0.68
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)C1CC1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZFADGDLUMAIQDW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 530.41, ALogP 3.49, HBA 4, HBD 2, PSA 70.13, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: PEAXXMMOQHAMFV-KRWDZBQOSA-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 475.57, ALogP 1.87, HBA 7, HBD 1, PSA 97.41, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\CC1OC1CCCC(=O)O
InChIKey: VBQNSZQZRAGRIX-QNEBEIHSSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EPK8
Assay: Agonist activity at mouse TRPV4
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 320.47, ALogP 5.43, HBA 2, HBD 1, PSA 49.83, QED 0.26
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIKey: ASCFSPMQOQNOFW-UHFFFAOYSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  5590 nM (pChEMBL 5.252999782562256)
Descriptors: MW 430.91, ALogP 2.64, HBA 4, HBD 2, PSA 64.68, QED 0.77
Compound (SMILES): Cc1ccc(NC2c3ccccc3C(=O)N2c2ccccc2C)cc1
InChIKey: LTTHIQCIBWBQGE-UHFFFAOYSA-N
Target: Hexokinase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19367
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 328.42, ALogP 5.07, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CC1(Cc2cccc(C#N)c2)C(=O)Nc2ccc(-c3cccc(C(F)(F)F)c3)cc21
InChIKey: LKPSRIPMCUPRPL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 406.41, ALogP 5.7, HBA 2, HBD 1, PSA 52.89, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccccc4)nc3c2)cc1
InChIKey: JOXXYSSNPYARAQ-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 423.52, ALogP 4.66, HBA 5, HBD 2, PSA 88.16, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NC=O)c2ncc(-c3cccc(C(F)(F)F)c3)n2c1
InChIKey: BFKLRHJTZGMCDU-UHFFFAOYSA-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 > 89227 nM (pChEMBL 4.050000190734863)
Descriptors: MW 411.38, ALogP 5.26, HBA 4, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): OC(c1cc(F)cc(Cl)c1)c1nc(-c2ccc(Cl)cc2)c[nH]1
InChIKey: WZOAMDJMGCZKST-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  15050 nM (pChEMBL 4.822000026702881)
Descriptors: MW 337.18, ALogP 4.6, HBA 2, HBD 2, PSA 48.91, QED 0.73
Compound (SMILES): Cc1sc(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)nc1-c1ccccc1
InChIKey: HYSPFMLHXIZDMD-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  4150 nM (pChEMBL 5.381999969482422)
Descriptors: MW 470.58, ALogP 2.96, HBA 7, HBD 1, PSA 91.84, QED 0.63
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1
InChIKey: KCEINUXVJMDYCM-UHFFFAOYSA-N
Target: Nuclear receptor coactivator 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15788
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1). (Class of assay: confirmatory) 
Measurement: IC50 = 11111 nM (pChEMBL 4.949999809265137)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Nc1ncc(-c2ccc(-c3ccccc3)cc2F)cc1-c1ccccc1F
InChIKey: MZXDODXGEHQRRR-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 358.39, ALogP 5.94, HBA 2, HBD 1, PSA 38.91, QED 0.49
Compound (SMILES): CCOc1ccc(N2CC(C(=O)N3CCN(c4ccccn4)CC3)CC2=O)cc1
InChIKey: RQBGSINDPVDKQJ-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  11800 nM (pChEMBL 4.927999973297119)
Descriptors: MW 394.48, ALogP 2.18, HBA 5, HBD 0, PSA 65.98, QED 0.78
Compound (SMILES): COc1cccc(-c2cnc3c(NC(C)=O)cc(-c4cccc(C(=O)NCCN(C)C)c4)cn23)c1
InChIKey: FHZUPXCQCSTJLD-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  26680 nM (pChEMBL 4.573999881744385)
Descriptors: MW 471.56, ALogP 3.93, HBA 6, HBD 2, PSA 87.97, QED 0.41
Compound (SMILES): COc1cc(C(=O)NCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)ccc1N.O=C(O)C(F)(F)F
InChIKey: HJZVQBLKBRIVRL-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 423.52, ALogP 1.44, HBA 6, HBD 3, PSA 99.93, QED 0.61
Compound (SMILES): COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)NC1c1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZBYDKRSLNBFNGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PUBCHEM_BIOASSAY: Counterscreen for agonists of OPRM1-OPRD1 heterodimerization: luminescence-based cell-based high throughput dose response assay to identify agonists of 5-hydroxytryptamine (serotonin) 5A receptor (HTR5A). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504326, AID504355, AID504692, AID504904, AID504905]
Measurement: EC50 > 92439 nM (pChEMBL 4.033999919891357)
Descriptors: MW 533.52, ALogP 2.74, HBA 9, HBD 2, PSA 182.45, QED 0.2
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(F)c4)cn23)c1
InChIKey: DMMQNHGFUDKUPI-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. FRET-based HTS for detection of RAD52 Inhibitors Measured in Biochemical System Using Plate Reader - 7018-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 445.5, ALogP 3.67, HBA 5, HBD 2, PSA 78.74, QED 0.41
Compound (SMILES): CCc1nc2ccc(C(=O)Nc3cccc(OC)c3)cn2c1N(CC)Cc1cccc(Br)c1
InChIKey: RVXYWYZDAFWICY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69534 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 507.43, ALogP 5.95, HBA 5, HBD 1, PSA 58.87, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1c[nH]c2ccccc12
InChIKey: PUASELZRLHEPHU-LPYMAVHISA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 348.41, ALogP 3.35, HBA 3, HBD 3, PSA 86.35, QED 0.47
Compound (SMILES): Cc1cccc(C)c1-n1nnnc1C(C1CC1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: YJOYEKYHKYONQI-KPKJPENVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of the mouse 5-hydroxytryptamine (serotonin) receptor 2A (HTR2A): Luminescence-based cell-based high throughput dose response assay to identify agonists of the mu 1 opioid receptor (OPRM1). (Class of assay: confirmatory) 
Measurement: EC50  92563 nM (pChEMBL 4.033999919891357)
Descriptors: MW 428.58, ALogP 4.06, HBA 6, HBD 0, PSA 50.08, QED 0.57
Compound (SMILES): CC(=O)c1cccc(NC(=O)c2cccc3c(-c4cccnc4)coc23)c1
InChIKey: NNMHIAXSBVDKSB-UHFFFAOYSA-N
Target: Arf-GAP with SH3 domain, ANK repeat and PH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULH1
Assay: PubChem BioAssay. Fluorescence polarization-based biochemical high throughput dose response assay for inhibitors of ArfGAP with SH3 domain, ankyrin repeat and PH domain 1 (ASAP1). (Class of assay: confirmatory) 
Measurement: IC50  79381 nM (pChEMBL 4.099999904632568)
Descriptors: MW 356.38, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.53
Compound (SMILES): O=C(NN=Cc1ccccc1O)c1cccc([N+](=O)[O-])c1
InChIKey: RMHSVTCXLRMIRJ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 285.26, ALogP 2.06, HBA 5, HBD 2, PSA 104.83, QED 0.51
Compound (SMILES): C[C@H](O)[C@@H]1C(=O)N2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1N(C)Cc1ccc(Cl)cc1
InChIKey: PYXDDQSIFBRJLR-OBAATPRFSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  1495 nM (pChEMBL 5.824999809265137)
Descriptors: MW 437.97, ALogP 4.15, HBA 3, HBD 2, PSA 59.57, QED 0.64
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(O)nc1
InChIKey: SHOOVLQEMDODGY-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 375.45, ALogP 2.52, HBA 5, HBD 2, PSA 99.6, QED 0.86
Compound (SMILES): C(=C/c1nc(-c2cc3ccccc3cn2)no1)\c1ccccc1
InChIKey: QXBGBVBKIFMFJD-ZHACJKMWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 299.33, ALogP 4.46, HBA 4, HBD 0, PSA 51.81, QED 0.56
Compound (SMILES): O=C(O)c1cccc2c1C(=O)N(c1ccc3c(c1)Cc1ccccc1-3)C2=O
InChIKey: ICRLKFKCKVNVOS-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 = 7588 nM (pChEMBL 5.119999885559082)
Descriptors: MW 355.35, ALogP 3.76, HBA 3, HBD 1, PSA 74.68, QED 0.56
Compound (SMILES): O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cnc2ccccc2c1
InChIKey: WJOCDBUFEUKYNI-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  90 nM (pChEMBL 7.046000003814697)
Descriptors: MW 429.52, ALogP 2.39, HBA 5, HBD 2, PSA 77.57, QED 0.65
Compound (SMILES): CC1=CC(=O)C(Sc2ccc(C)cc2)=CC1=O
InChIKey: MIBWXUPDCBKVJK-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  14450 nM (pChEMBL 4.840000152587891)
Descriptors: MW 244.31, ALogP 3.07, HBA 3, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): NC(c1csc(Nc2cc(Oc3ccccc3)ncn2)n1)C1CCCCC1
InChIKey: ZEXONWXIDYOOAA-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  7320 nM (pChEMBL 5.135000228881836)
Descriptors: MW 381.51, ALogP 5.05, HBA 7, HBD 2, PSA 85.95, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cc(C)n(-c4ccncc4)c3C)C2=O)c1
InChIKey: UQENAMQVPJYQNG-FYJGNVAPSA-N
Target: Long-chain-fatty-acid--AMP ligase FadD28 (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ59
Assay: PubChem BioAssay. Fluorescence polarization aasay to screen for inhibitors that compete for the binding of FadD28 to a bisubstrate Measured in Biochemical System Using Plate Reader - 2147-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  18690 nM (pChEMBL 4.728000164031982)
Descriptors: MW 429.48, ALogP 3.33, HBA 5, HBD 2, PSA 96.33, QED 0.48
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Br
InChIKey: BGAPFTWWALVYMA-UHFFFAOYSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 356.22, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.73
Compound (SMILES): COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccoc4)CC3)n2n1
InChIKey: SFNWNSAJWDYPJC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: PubChem BioAssay. Dose Response for ABC transporter inhibitors: specifically ABCG2 screen, ABCB1 counter-screen. Follow-up assay on set 2. (Class of assay: confirmatory) 
Measurement: EC50  340 nM (pChEMBL 6.468999862670898)
Descriptors: MW 479.54, ALogP 4.63, HBA 7, HBD 0, PSA 76.11, QED 0.37
Compound (SMILES): Cc1cc(N2CCCCCC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: RZKVLXAWDLIXCE-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  1960 nM (pChEMBL 5.708000183105469)
Descriptors: MW 240.35, ALogP 3.92, HBA 2, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccccc32)CC1)NC(=O)c1cccnc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: JOPSASWMYFXHGT-CKUXDGONSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: PUBCHEM_BIOASSAY: Cellular PLD1 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  85 nM (pChEMBL 7.071000099182129)
Descriptors: MW 379.46, ALogP 2.18, HBA 5, HBD 2, PSA 83.02, QED 0.71
Compound (SMILES): CCOc1cccc(-c2c(C(=O)N/N=C/c3cccs3)nnn2-c2nonc2N)c1
InChIKey: NKHRPDQEZKXVJK-KEBDBYFISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 424.45, ALogP 2.12, HBA 11, HBD 2, PSA 146.34, QED 0.34
Compound (SMILES): CCN1C(=O)c2ccccc2[S+]([O-])c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIKey: VPRRPJPYZLZPNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in Flp-In TREx 293 cells coexpressing chimeric Gqi5 protein assessed as calcium accumulation by Fluo-8AM dye based fluorescence analysis
Measurement: AC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.48, ALogP 3.9, HBA 3, HBD 1, PSA 72.47, QED 0.65
Compound (SMILES): COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)C3=COCCO3)nc12.Cl
InChIKey: SZZMUKPUUPFXTI-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  38050 nM (pChEMBL 4.420000076293945)
Descriptors: MW 397.88, ALogP 2.74, HBA 7, HBD 0, PSA 64.13, QED 0.75
Compound (SMILES): COc1ccc(Nc2nc(NCc3cccs3)nc3ccsc23)cc1OC
InChIKey: YMBFYSVSIQCXRQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  16400 nM (pChEMBL 4.784999847412109)
Descriptors: MW 398.51, ALogP 5.13, HBA 8, HBD 2, PSA 68.3, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=O)NO
InChIKey: XHKBEIYZVFBVAM-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 = 2706 nM (pChEMBL 5.570000171661377)
Descriptors: MW 243.39, ALogP 4.19, HBA 2, HBD 2, PSA 49.33, QED 0.31
Compound (SMILES): CCn1c2ccccc2nc2cc3c(cc21)c(Cl)c(=O)c1ccccc13
InChIKey: HFGXSHZHMMUJDB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in bacterial expression system using L-Tryptophan as substrate after 25 mins in absence of GSH and presence of tween20 by fluorescence assay
Measurement: IC50 = 42500 nM (pChEMBL 4.369999885559082)
Descriptors: MW 358.83, ALogP 5.53, HBA 3, HBD 0, PSA 34.89, QED 0.29
Compound (SMILES): ON(O)c1ccc(N/N=C/c2c[nH]c3ccccc23)cc1
InChIKey: BQDISBCTBKSOLU-LICLKQGHSA-N
Target: Sentrin-specific protease 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQF6
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 7 (SENP7) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434973, AID434986]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 282.3, ALogP 3.2, HBA 5, HBD 4, PSA 83.88, QED 0.44
Compound (SMILES): Cc1cc(N2CCN(c3ccccc3C#N)CC2)nc2ccccc12.O=C(O)C(F)(F)F
InChIKey: YVCNODOSAFGKAS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: SAR Analysis for the identification of selective inhibits of the transient receptor potential cation channel C4 (TRPC4): Automated Electrophysiology_2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2256]
Measurement: IC50  8900 nM (pChEMBL 5.051000118255615)
Descriptors: MW 328.42, ALogP 3.74, HBA 4, HBD 0, PSA 43.16, QED 0.72
Compound (SMILES): Cc1c(C(=O)OCC(O)=C(C#N)c2nc3ccccc3[nH]2)oc2ccc(Br)cc12
InChIKey: IQSBQFIUCFCSKG-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.26, ALogP 5.03, HBA 6, HBD 2, PSA 112.14, QED 0.26
Compound (SMILES): CCOc1cc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)no2)cc(Cl)c1O
InChIKey: UIHDCUCMRNIWKT-NVNXTCNLSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 381.82, ALogP 4.87, HBA 6, HBD 1, PSA 92.17, QED 0.63
Compound (SMILES): COc1cc(C=C2CCCC(=Cc3ccc(OCC4CO4)c(OC)c3)C2=O)ccc1OCC1CO1
InChIKey: BFRORTLKQWFNHQ-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 = 5446 nM (pChEMBL 5.260000228881836)
Descriptors: MW 478.54, ALogP 4.48, HBA 7, HBD 0, PSA 79.05, QED 0.37
Compound (SMILES): Sc1nnc2ccc3ccccc3n12
InChIKey: GQJIGZUQXYCDJW-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 201.25, ALogP 2.17, HBA 4, HBD 1, PSA 30.19, QED 0.56
Compound (SMILES): COc1ccc(-c2nc3c(C)cc(Br)cn3c2Cc2cccc(Cl)c2)cc1OC
InChIKey: UNUFWWAVLIELIK-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 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 471.78, ALogP 6.33, HBA 4, HBD 0, PSA 35.76, QED 0.34
Compound (SMILES): Cc1noc(C)c1COc1ccccc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: IPNKZNDDUSKIPF-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 429.5, ALogP 2.49, HBA 6, HBD 2, PSA 124.52, QED 0.57
Compound (SMILES): COc1ccc(C=C2CS(=O)(=O)CC(=Cc3ccc(OC)cc3)C2=O)cc1
InChIKey: NXXRLIAVYCJUJL-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 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 384.45, ALogP 3.17, HBA 5, HBD 0, PSA 69.67, QED 0.76
Compound (SMILES): CCN(CC)c1ccc2cc(C(=O)c3cccs3)c(=O)oc2c1
InChIKey: HSYRYXPRQYPBBQ-UHFFFAOYSA-N
Target: Adenosylmethionine-8-amino-7-oxononanoate aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ81
Assay: PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 327.41, ALogP 3.93, HBA 5, HBD 0, PSA 50.52, QED 0.53
Compound (SMILES): CC(C)c1cccc(-c2csc(C(O)c3cccc(Cl)c3)n2)c1
InChIKey: XMXOOKCCXKRQNL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 343.88, ALogP 5.67, HBA 3, HBD 1, PSA 33.12, QED 0.66
Compound (SMILES): COc1cccc(-c2c[nH]c(C(O)c3cc(Cl)cc(Cl)c3)n2)c1
InChIKey: XQVYKZWEUXMOHJ-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  10274 nM (pChEMBL 4.98799991607666)
Descriptors: MW 349.22, ALogP 4.47, HBA 3, HBD 2, PSA 58.14, QED 0.73
Compound (SMILES): Fc1cc(C(F)(F)F)ccc1-c1nc(/C=C/c2ccccc2)no1
InChIKey: IIVFHJKCTKBYNB-RMKNXTFCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 334.27, ALogP 5.06, HBA 3, HBD 0, PSA 38.92, QED 0.63
Compound (SMILES): C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(F)cc1
InChIKey: VJLDMUDEUPSNTR-XHNVNVPESA-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 = 33689 nM (pChEMBL 4.46999979019165)
Descriptors: MW 602.69, ALogP 2.67, HBA 8, HBD 3, PSA 146.1, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(N(C)C)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: DTWPEYZXPFUCEW-UHFFFAOYSA-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 = 3992 nM (pChEMBL 5.400000095367432)
Descriptors: MW 422.89, ALogP 5.49, HBA 4, HBD 1, PSA 49.64, QED 0.47
Compound (SMILES): c1cncc(CNc2nccc(-c3ccc4cn[nH]c4c3)n2)c1
InChIKey: WUJUMXFZYYLJKH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 302.34, ALogP 3.03, HBA 5, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): c1ccc(-c2csc(Nc3ccc4c(c3)OCO4)n2)cc1
InChIKey: VCCSHBSYIOMBBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 by fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 296.35, ALogP 4.28, HBA 5, HBD 1, PSA 43.38, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIKey: ZAARCVRRBFCRLA-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 416.4, ALogP 3.85, HBA 6, HBD 1, PSA 85.36, QED 0.7
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(F)cc3)ccc2O[C@@H](C)CCCCO[C@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: DSTWYPHAQLGFBR-OEDABOJWSA-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 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 719.28, ALogP 6.24, HBA 7, HBD 3, PSA 137.51, QED 0.25
Compound (SMILES): CC(=O)Nc1cc(-c2ccc(S(C)(=O)=O)cc2)cn2c(-c3ccc(F)c(Cl)c3)cnc12
InChIKey: SEMSAWPZVOVTCG-UHFFFAOYSA-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 > 89191 nM (pChEMBL 4.050000190734863)
Descriptors: MW 457.91, ALogP 4.82, HBA 5, HBD 1, PSA 80.54, QED 0.48
Compound (SMILES): CC(NCC(O)COCc1ccc(Cl)cc1)c1ccccc1.Cl
InChIKey: WGFMZDCXSVXZGE-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PUBCHEM_BIOASSAY: Turbidimetric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 9 nM (pChEMBL 8.045999526977539)
Descriptors: MW 319.83, ALogP 3.57, HBA 3, HBD 2, PSA 41.49, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: UCNPEYHYXBMSRJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 15.66 nM (pChEMBL 7.800000190734863)
Descriptors: MW 355.4, ALogP 0.32, HBA 8, HBD 0, PSA 74.29, QED 0.68
Compound (SMILES): Cc1cc(NC(=O)COC(=O)CNC(=O)c2sc3ccccc3c2Cl)no1
InChIKey: TUTZBQOOHFWXOI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 407.84, ALogP 2.76, HBA 7, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): CC(C)CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: ZIAXDCVNBNPGNX-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific proteases (SENPs) using a Caspase-3 Selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2599, AID434973, AID489001]
Measurement: IC50 = 51900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 328.8, ALogP 5.13, HBA 3, HBD 1, PSA 55.13, QED 0.72
Compound (SMILES): O=C(NCCN1CCC(n2c(=O)[nH]c3cc(I)ccc32)CC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIKey: UDHNEWJHEUFWHY-UHFFFAOYSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  345 nM (pChEMBL 6.461999893188477)
Descriptors: MW 524.79, ALogP 3.65, HBA 4, HBD 2, PSA 70.13, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2ccccc23)cc1C
InChIKey: PMBIASQKKYNLFP-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  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 464.55, ALogP 2.43, HBA 8, HBD 1, PSA 123.55, QED 0.49
Compound (SMILES): COc1ccccc1-c1cc(NC(C)=O)c2ncc(-c3cccc(C(F)(F)F)c3)n2c1
InChIKey: FWPNLORCGBUVSN-UHFFFAOYSA-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 > 89208 nM (pChEMBL 4.050000190734863)
Descriptors: MW 425.41, ALogP 5.65, HBA 4, HBD 1, PSA 55.63, QED 0.46
Compound (SMILES): O=C(c1ccccc1)c1ccc(OCC(O)CN2CCCCC2)cc1
InChIKey: QAGYZDAQFJOVLF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein-mediated daunorubicin efflux from human CCRF-CEM/VCR1000 cells after 240 secs by FACS flow cytometric analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): Cc1cc(C)nc(Nc2nc(C(N)Cc3ccc(Cl)cc3)cs2)n1
InChIKey: PJGBSUTYVWCCIU-UHFFFAOYSA-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 > 89220 nM (pChEMBL 4.050000190734863)
Descriptors: MW 359.89, ALogP 4.19, HBA 6, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CN(C(=O)CSc1nc2cc(Cl)ccc2[nH]1)C1CCS(=O)(=O)C1
InChIKey: XVIAZTMMSZCPFE-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  64453 nM (pChEMBL 4.190999984741211)
Descriptors: MW 373.89, ALogP 1.95, HBA 5, HBD 1, PSA 83.13, QED 0.83
Compound (SMILES): Cc1c(C(=O)Nc2ccccc2)c2ccc(C(F)(F)F)cc2n1O
InChIKey: HXVYGLARFPWKJJ-UHFFFAOYSA-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  19442 nM (pChEMBL 4.710999965667725)
Descriptors: MW 334.3, ALogP 4.46, HBA 3, HBD 2, PSA 54.26, QED 0.68
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccc(Cl)cc1
InChIKey: OLFOTTROOHLYKC-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Counterscreen Fluorescent Polarization-based biochemical high throughput orthogonal dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  29758 nM (pChEMBL 4.526000022888184)
Descriptors: MW 397.88, ALogP 1.63, HBA 5, HBD 1, PSA 80.64, QED 0.83
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SC(C(=O)O)c1ccccc1
InChIKey: ABUKUMWSIDVZJQ-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  4450 nM (pChEMBL 5.3520002365112305)
Descriptors: MW 420.44, ALogP 5.62, HBA 5, HBD 1, PSA 73.98, QED 0.54
Compound (SMILES): N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1CCC(=O)N1
InChIKey: DKIAGQQFJVDKOO-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  4869 nM (pChEMBL 5.313000202178955)
Descriptors: MW 332.27, ALogP 0.23, HBA 7, HBD 2, PSA 151.43, QED 0.44
Compound (SMILES): CCCCCCN1C[C@@H](n2cc(-c3ccc(F)cc3)nn2)[C@H](O)C[C@@H]1c1ccc(Cl)cc1
InChIKey: WBLVXZIADXZEIW-UBFVSLLYSA-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 = 9710 nM (pChEMBL 5.010000228881836)
Descriptors: MW 456.99, ALogP 5.67, HBA 5, HBD 1, PSA 54.18, QED 0.44
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: LDFAJFPHFKEJOI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 476.63, ALogP 3.48, HBA 8, HBD 1, PSA 65.99, QED 0.56
Compound (SMILES): CCOc1ccc(NC(=O)COC(=O)Cc2ccsc2)cc1
InChIKey: OUNXHPCJZYASNY-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set5.   (Class of assay: confirmatory) 
Measurement: AC50 = 22280 nM (pChEMBL 4.650000095367432)
Descriptors: MW 319.38, ALogP 2.87, HBA 5, HBD 1, PSA 64.63, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)NCC(=O)NNC(=O)c2ccccc2O)c1
InChIKey: WQZJUDNHZBCTIE-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: PubChem BioAssay. Counterscreen for inhibitors of T-cell receptor (TCR)-CD3 interaction: Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of T-cell receptor (TCR)-CD3 interaction using a TAMRA-labeled BSA probe. (Class of assay: confirmatory) 
Measurement: IC50 > 94031 nM (pChEMBL 4.0269999504089355)
Descriptors: MW 327.34, ALogP 0.89, HBA 4, HBD 4, PSA 107.53, QED 0.63
Compound (SMILES): O=C1OC(c2ccccc2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21
InChIKey: VPEHKIYQFVOKIE-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 460.12, ALogP 5.38, HBA 3, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)CN(CCC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BSGAEVTZOQPKLG-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  5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 406.42, ALogP 2.25, HBA 6, HBD 1, PSA 134.89, QED 0.38
Compound (SMILES): CC(C)[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2ccccc2[nH]1.O=C(O)C(F)(F)F
InChIKey: JFHBQZGWFYIHKQ-GJFSDDNBSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  29 nM (pChEMBL 7.538000106811523)
Descriptors: MW 459.59, ALogP 3.35, HBA 4, HBD 3, PSA 80.47, QED 0.53
Compound (SMILES): O=C1c2ccccc2C(=O)c2c(/C=C/N3CCCCC3)ccnc21
InChIKey: ZZOIBZBKTUIRIW-UKTHLTGXSA-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  61580 nM (pChEMBL 4.210999965667725)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 0, PSA 50.27, QED 0.73
Compound (SMILES): O=C1OC(c2ccccc2)(c2ccc(O)cc2)c2ccccc21
InChIKey: NHXWHNLPLPWQIG-UHFFFAOYSA-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 > 89218 nM (pChEMBL 4.050000190734863)
Descriptors: MW 302.33, ALogP 3.85, HBA 3, HBD 1, PSA 46.53, QED 0.73
Compound (SMILES): C[C@@H](CN1CCC(n2c(=O)[nH]c3ccc(F)cc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: HLEMIPSDPIIRIK-YVJLIMIGSA-N
Target: Phospholipase D2 (SINGLE PROTEIN), Homo sapiens
UniProt: O14939
Assay: PUBCHEM_BIOASSAY: Cellular PLD2 concentration response. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588854]
Measurement: IC50  3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.53, ALogP 3.41, HBA 4, HBD 2, PSA 70.13, QED 0.62
Compound (SMILES): O=C(NC(c1ccccc1)c1ccsc1)C1CCN(CCOc2ccc(Cl)cc2Cl)CC1
InChIKey: KVTXSVAXRDTGNF-UHFFFAOYSA-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 > 89156 nM (pChEMBL 4.050000190734863)
Descriptors: MW 489.47, ALogP 6.05, HBA 4, HBD 1, PSA 41.57, QED 0.42
Compound (SMILES): Cc1nc2cc(-c3cccs3)nn2c(O)c1C
InChIKey: BVALGELYZWQXRJ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay for inhibitors of the fructose-bisphosphate aldolase (FBA) of M. tuberculosis. (Class of assay: confirmatory) 
Measurement: IC50 > 3330 nM (pChEMBL 5.478000164031982)
Descriptors: MW 245.31, ALogP 2.78, HBA 5, HBD 1, PSA 50.42, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: MAFJHZOPBVAUEU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): COc1cccc(-c2cc3nc(NCCN4CCCC4)n(C)c(=O)c3s2)c1
InChIKey: FWNCNSCNRYKSOG-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  45430 nM (pChEMBL 4.3429999351501465)
Descriptors: MW 384.51, ALogP 3.18, HBA 7, HBD 1, PSA 59.39, QED 0.71
Compound (SMILES): COc1cc2cc(NC(C)=O)cc(NCCCO)c2cc1OC
InChIKey: UFRHOFUIMPMQJH-UHFFFAOYSA-N
Target: Sentrin-specific protease 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZR1
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 6 (SENP6) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2582, AID2599]
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 318.37, ALogP 2.61, HBA 5, HBD 3, PSA 79.82, QED 0.68