lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)CSc2nc3cc(C)c(C)cc3[nH]2)cc1OC
InChIKey: OEKOVBVKVYHVFA-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 356.45, ALogP 4.17, HBA 5, HBD 1, PSA 64.21, QED 0.53
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccccc3)cccc2C1=O
InChIKey: ULRRDNUQLKEUMD-LZCXECNNSA-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  4160 nM (pChEMBL 5.38100004196167)
Descriptors: MW 551.69, ALogP 4.52, HBA 5, HBD 4, PSA 123.24, QED 0.4
Compound (SMILES): C[C@@]12C(=O)Nc3ccc(F)cc3C(=O)N1[C@H]1c3ccccc3OC[C@@H]1[C@@H]2c1ccccc1
InChIKey: AWPLIDVRZLDRMR-WVIBYCHQSA-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 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 428.46, ALogP 4.53, HBA 3, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): Nc1ccc2c(c1)C(=NO)c1cc([N+](=O)[O-])ccc1-2
InChIKey: PQVSIUPQJCDZET-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  18100 nM (pChEMBL 4.742000102996826)
Descriptors: MW 255.23, ALogP 2.38, HBA 5, HBD 2, PSA 101.75, QED 0.3
Compound (SMILES): CC1Cc2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2N1C(=O)C1CC1
InChIKey: KOVRJJLJYOUINC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 425.55, ALogP 2.89, HBA 4, HBD 0, PSA 60.93, QED 0.76
Compound (SMILES): Brc1ccc(CSc2nnc(-c3ccncc3)n2Cc2ccco2)cc1
InChIKey: LSMUMXHAQMWLKW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule agonists of the kappa opioid receptor via a luminescent beta-arrestin assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2500]
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.33, ALogP 5.04, HBA 6, HBD 0, PSA 56.74, QED 0.4
Compound (SMILES): CCNC(C(=O)c1c[nH]c2c(CC)cccc12)c1ccccc1
InChIKey: AAUMWNSHXIIZSU-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 306.41, ALogP 4.26, HBA 2, HBD 2, PSA 44.89, QED 0.67
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C
InChIKey: KQJSQWZMSAGSHN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule antagonists of the CCR6 receptor: a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493098, AID493121, AID493159]
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): O=C(/C=C/Nc1ccc(F)cc1)c1cccs1
InChIKey: GCSQEVYBDLMYMW-BQYQJAHWSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67602 nM (pChEMBL 4.170000076293945)
Descriptors: MW 247.29, ALogP 3.7, HBA 3, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): c1ccc(CC2CCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
InChIKey: KJWBUEGRVTXADP-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 363.53, ALogP 5.03, HBA 4, HBD 0, PSA 29.02, QED 0.65
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N3CCN(c4ccc(O)cc4)CC3)c3ccccc3n2)cc1
InChIKey: DQSNOLISUKFBJO-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  87970 nM (pChEMBL 4.056000232696533)
Descriptors: MW 423.52, ALogP 4.88, HBA 4, HBD 1, PSA 56.67, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(Cl)c2nonc12
InChIKey: DVUUFKVQAGWFAF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify novel modulators of the Retinoic acid receptor-related Orphan Receptors (ROR). (Class of assay: screening) [Related pubchem assays (depositor defined):AID2139, AID2277] Panel member name: RORG
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 475.75, ALogP 3.99, HBA 6, HBD 2, PSA 105.32, QED 0.55
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: POTZNBDUKDHKQC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: PUBCHEM_BIOASSAY: SAR analysis of chemical inhibitors of HePTP using a Fluorescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID1661, AID2085, AID521]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 512.62, ALogP 2.52, HBA 8, HBD 2, PSA 108.92, QED 0.48
Compound (SMILES): Cc1cnc(NC(=O)C2CC(=O)N(c3ccc4c(c3)OCCO4)C2)s1
InChIKey: ZCLBYKALTJFLDV-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for agonists of nuclear receptor subfamily 2, group E, member 3 (NR2E3):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  39845 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.41, ALogP 2.21, HBA 6, HBD 1, PSA 80.76, QED 0.91
Compound (SMILES): CC(C)c1ccc(N2C(=O)C(Cl)=C(N3CCOCC3)C2=O)cc1
InChIKey: CBURKJXNJOUDRF-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  69380 nM (pChEMBL 4.158999919891357)
Descriptors: MW 334.8, ALogP 2.47, HBA 4, HBD 0, PSA 49.85, QED 0.8
Compound (SMILES): Oc1ccccc1C=NCCN1CCN(CCN=Cc2ccccc2O)C1c1ccccc1O
InChIKey: KDSMPPGYUMXFDK-UHFFFAOYSA-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  1754 nM (pChEMBL 5.75600004196167)
Descriptors: MW 458.56, ALogP 3.66, HBA 7, HBD 3, PSA 91.89, QED 0.43
Compound (SMILES): CN(C)/C=N/c1c(Br)cc(Br)c2nonc12
InChIKey: ZTXGNJINSKGESD-UUILKARUSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348, ALogP 2.97, HBA 4, HBD 0, PSA 54.52, QED 0.62
Compound (SMILES): Clc1nss/c1=N\c1ccccc1Br
InChIKey: XDOFGVPWTJVPIS-FLIBITNWSA-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 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 307.62, ALogP 3.85, HBA 4, HBD 0, PSA 25.25, QED 0.73
Compound (SMILES): Cc1nn(-c2ncc(C(F)(F)F)cc2Cl)c(=O)n1-c1ccccc1
InChIKey: UCAZHFOVYQVBLU-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 354.72, ALogP 3.4, HBA 5, HBD 0, PSA 52.71, QED 0.71
Compound (SMILES): Nc1ccc2nc(-c3ccccc3)cnc2c1
InChIKey: VGCQJYNBINGZKO-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for inhibitors of TLR9-MyD88 binding. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504734, AID504750, AID540250, AID540251]
Measurement: IC50 = 7818 nM (pChEMBL 5.110000133514404)
Descriptors: MW 221.26, ALogP 2.88, HBA 3, HBD 1, PSA 51.8, QED 0.64
Compound (SMILES): COc1cccc(OC)c1C(=O)N1CCN=C1SCc1cccnc1
InChIKey: OBUAAZXTKCSXAV-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 357.44, ALogP 2.84, HBA 6, HBD 0, PSA 64.02, QED 0.82
Compound (SMILES): c1ccc(N2CC3COc4ccccc4C3=N2)cc1
InChIKey: DATNOZAQAIEORG-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: PubChem BioAssay. Counterscreen for agonists of the daf-12 abnormal Dauer Formation: Luminescence-based cell-based dose response assay to identify agonists of the Liver-X-Receptor (LXR)..   (Class of assay: confirmatory) 
Measurement: EC50 > 67432 nM (pChEMBL 4.171000003814697)
Descriptors: MW 250.3, ALogP 2.92, HBA 3, HBD 0, PSA 24.83, QED 0.78
Compound (SMILES): O=C(CN1C(=O)C2(OCCO2)c2cc(Br)ccc21)NO
InChIKey: DDNUPCQCTVYXNK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-N in human ES2 cells using L-leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 343.13, ALogP 0.5, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): Cc1ccc(-n2ncc(Cl)c(Oc3ccccc3)c2=O)cc1
InChIKey: MNUUQMMVABGDGH-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence-based dose response cell-based screening assay to identify antagonists of the G-protein coupled receptor 7 (GPR7). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1861, AID1880, AID1952, AID2148, AID2251, AID2257, AID485339]
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 312.76, ALogP 3.99, HBA 4, HBD 0, PSA 44.12, QED 0.73
Compound (SMILES): CCN(C[C@H]1N[C@@](CC)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C(C)(C)C)cc1.O=C(O)C(F)(F)F
InChIKey: YKLHHOZJAXIZIY-VTLNZDAYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: PUBCHEM_BIOASSAY: GASC-1 histone demethylase dose retest Measured in Cell-Free Homogeneous System Using Plate Reader - 2043-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 42630 nM (pChEMBL 4.369999885559082)
Descriptors: MW 569.72, ALogP 3.09, HBA 7, HBD 1, PSA 113.09, QED 0.36
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cn1
InChIKey: FOFFYXAIZZAHTD-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 306.71, ALogP 2.69, HBA 4, HBD 2, PSA 88.52, QED 0.91
Compound (SMILES): O=C(CCN1CCN(Cc2ccccc2)CC1)Nc1nccs1
InChIKey: QMEJEWNKCUSGFW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human HRH1 expressed in HEK cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 330.46, ALogP 2.29, HBA 5, HBD 1, PSA 48.47, QED 0.88
Compound (SMILES): Clc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UKVZDQXUGYXTLF-FLIBITNWSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 263.17, ALogP 3.74, HBA 4, HBD 0, PSA 25.25, QED 0.72
Compound (SMILES): CCN(CCNC(=O)c1ccc(C#N)cc1)c1cccc(C)c1
InChIKey: SEVZRMKMZKJXIA-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 = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 307.4, ALogP 3.12, HBA 3, HBD 1, PSA 56.13, QED 0.89
Compound (SMILES): CN(C)C(CNC(=O)C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIKey: QZUFFUQFWSZXRU-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  376 nM (pChEMBL 6.425000190734863)
Descriptors: MW 483.56, ALogP 3.53, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cc(Cl)ccc2O)cc1
InChIKey: ZGVCPENMOWKVDX-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 4.599999904632568)
Descriptors: MW 277.71, ALogP 3.31, HBA 3, HBD 2, PSA 58.56, QED 0.85
Compound (SMILES): O=c1c2cc(N3CCOCC3)ccc2sn1-c1ccccc1
InChIKey: SPHZYMQYOIPJRP-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 312.39, ALogP 2.89, HBA 5, HBD 0, PSA 34.47, QED 0.73
Compound (SMILES): O=c1c2cc(F)c(F)cc2sn1-c1ccccc1
InChIKey: WRCVJJSTMPYLCM-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 263.27, ALogP 3.33, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): CC(Oc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1
InChIKey: HKTKPNWKGKKNNU-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 367.36, ALogP 2.91, HBA 7, HBD 1, PSA 95.71, QED 0.74
Compound (SMILES): O=C(N[C@H]1CCCN(Cc2ccccc2)C1)c1ccc(Cl)cc1Cl
InChIKey: CNUBFSCFQZFZDW-INIZCTEOSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channels (SynthLib2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 363.29, ALogP 4.39, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): CC[C@@H](C)[C@@H]1CN([C@@H](CN2CCC[C@H]2CN2C(N)=NC[C@H]2C(C)C)C(C)C)C(=N)N1CCCC1CCCC1
InChIKey: LCESBOXUXTZPKK-QDXQZTBOSA-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 529.86, ALogP 5.07, HBA 5, HBD 2, PSA 75.19, QED 0.35
Compound (SMILES): O=C(NC1=NCCS1)c1cccc(Br)c1
InChIKey: KQAMRXZJRBAQBO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 0 group B member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51843
Assay: PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for inhibitors of the orphan nuclear receptor subfamily 0, group B, member 1 (DAX1; NR0B1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504766, AID504790]
Measurement: IC50 > 67541 nM (pChEMBL 4.170000076293945)
Descriptors: MW 285.17, ALogP 2.28, HBA 3, HBD 1, PSA 41.46, QED 0.86
Compound (SMILES): COc1ccc(-c2noc(CCCCC(=O)N3CCN(c4cc(C)ccc4C)CC3)n2)cc1
InChIKey: IWNOKPGNWFUZEG-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  2840 nM (pChEMBL 5.546999931335449)
Descriptors: MW 448.57, ALogP 4.42, HBA 6, HBD 0, PSA 71.7, QED 0.48
Compound (SMILES): CN1CC[C@@]2(C)c3cc(O)ccc3N(C)[C@@H]12.O=C(O)/C=C\C(=O)O
InChIKey: PBZRRADJWNBPNY-FFWXGFFISA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  3530 nM (pChEMBL 5.452000141143799)
Descriptors: MW 218.3, ALogP 1.76, HBA 3, HBD 1, PSA 26.71, QED 0.72
Compound (SMILES): O=c1c2ccccc2sn1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1
InChIKey: OLJAYCFINQIWAW-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 = 39400 nM (pChEMBL 4.409999847412109)
Descriptors: MW 459.59, ALogP 3.06, HBA 7, HBD 0, PSA 71.85, QED 0.6
Compound (SMILES): O=C(NCc1ccccc1)c1[nH]cnc1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: STZFDZMNNLWUBL-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 = 6206 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.46, ALogP 2.3, HBA 4, HBD 2, PSA 81.33, QED 0.7
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)cc1
InChIKey: KFKGRPXHJMCDAN-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 318.76, ALogP 3.36, HBA 3, HBD 2, PSA 69.64, QED 0.91
Compound (SMILES): CN(C)CCCn1c(=O)n(C2CCCCC2)c(=O)c2c3c(sc21)CCCCC3
InChIKey: YNRKSQUMXYOYHT-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 403.59, ALogP 3.95, HBA 6, HBD 0, PSA 47.24, QED 0.71
Compound (SMILES): C[N+]1(C2CCC3CCCC2C3O)CCCC1.[I-]
InChIKey: KBQOPTNGASKEMJ-UHFFFAOYSA-M
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 = 6982 nM (pChEMBL 5.159999847412109)
Descriptors: MW 224.37, ALogP 2.17, HBA 1, HBD 1, PSA 20.23, QED 0.68
Compound (SMILES): O=C(COC(=O)c1ccc([N+](=O)[O-])o1)NCCCc1ccccc1
InChIKey: OPGRHJPQNRMGMV-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 = 35250 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.31, ALogP 2.09, HBA 6, HBD 1, PSA 111.68, QED 0.34
Compound (SMILES): CCOC(=O)c1c(O)nc(C)c(Cl)c1O
InChIKey: ZAXKCSJWPKTBLB-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 > 29922 nM (pChEMBL 4.52400016784668)
Descriptors: MW 231.63, ALogP 1.63, HBA 5, HBD 2, PSA 79.65, QED 0.76
Compound (SMILES): O=C(C[C@H]1C[C@H](C(=O)N2CCOCC2)[C@@]2(CCC3CCCC3)c3[nH]c4cc(-c5ccco5)ccc4c3CCN2C1=O)NCc1ccco1
InChIKey: SXYZOHJEGGCPOB-CIWQSRQISA-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 652.79, ALogP 5.77, HBA 6, HBD 2, PSA 121.02, QED 0.24
Compound (SMILES): CC(C)C12CN3CC(C(C)C)(CN(C1)C3c1cccnc1)C2=O
InChIKey: UKJDFLKTWNUVIG-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 313.44, ALogP 2.58, HBA 4, HBD 0, PSA 36.44, QED 0.86
Compound (SMILES): CC(=O)Nc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1
InChIKey: DYDKVZMGKJESRH-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 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.51, ALogP 3.35, HBA 4, HBD 3, PSA 87.3, QED 0.71
Compound (SMILES): Cc1nc2c(=O)[nH]c(=S)[nH]c2nc1O
InChIKey: JZIIMNMIDVPMED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 16160 nM (pChEMBL 4.789999961853027)
Descriptors: MW 210.22, ALogP 0.39, HBA 5, HBD 3, PSA 94.66, QED 0.55
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIKey: XOGASYWDBIFSLF-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  12700 nM (pChEMBL 4.895999908447266)
Descriptors: MW 403.35, ALogP 1.77, HBA 8, HBD 3, PSA 165.74, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1
InChIKey: LFLAMOGMIYXBDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.6, ALogP 3.13, HBA 5, HBD 1, PSA 78.95, QED 0.54
Compound (SMILES): c1ccc(-c2cc(NCCN3CCCCC3)c3ccccc3n2)cc1
InChIKey: SGXGHCIPPADGCD-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  3490 nM (pChEMBL 5.456999778747559)
Descriptors: MW 331.46, ALogP 4.8, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccccc1Cl)S2
InChIKey: NUCLMBZORIKRLO-FYJGNVAPSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 8010 nM (pChEMBL 5.099999904632568)
Descriptors: MW 441.98, ALogP 4.64, HBA 4, HBD 2, PSA 61.44, QED 0.66
Compound (SMILES): O=c1c2c(OCC(F)(F)F)cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: NASVRHSQKZVPSG-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 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 388.3, ALogP 4.04, HBA 6, HBD 0, PSA 74.37, QED 0.38
Compound (SMILES): c1nc2nc[nH]c(SSc3[nH]cnc4ncnc3-4)c-2n1
InChIKey: ULNKLXSTZWVSJH-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 302.35, ALogP 1.72, HBA 8, HBD 2, PSA 108.92, QED 0.43
Compound (SMILES): O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccc(O)cc1
InChIKey: LIWFMAMYJVQUKN-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: PUBCHEM_BIOASSAY: Anti-Malarial Hsp90 Inhibitors Measured in Microorganism System Using Plate Reader - 2121-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 1059 nM (pChEMBL 5.96999979019165)
Descriptors: MW 314.38, ALogP 3.33, HBA 4, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): Clc1ccc(-c2nc(-c3ccncc3)no2)c(Cl)c1
InChIKey: XQNVKVJVJOHLED-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. Dose ResponseConfirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.12, ALogP 4.11, HBA 4, HBD 0, PSA 51.81, QED 0.71
Compound (SMILES): CCOc1ccccc1CNC(=O)CCNS(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: RNYQKAKPXGJWAW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2806, AID2818]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 419.46, ALogP 1.92, HBA 7, HBD 3, PSA 130.76, QED 0.48
Compound (SMILES): CSc1ccc(-c2cnc(N3CCC(C(N)=O)CC3)s2)cc1
InChIKey: ZFIWZVVHNRUILB-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Luciola lateralis
UniProt: Q01158
Assay: Inhibition of fire fly luciferase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 333.48, ALogP 3.23, HBA 5, HBD 1, PSA 59.22, QED 0.87
Compound (SMILES): O=[N+]([O-])c1ccc(C=NNc2ccccc2)cc1
InChIKey: IXMQSJMHAYPXSV-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the catalytic domain of the SUMO protease, SENP1 in a kinetic FRET assay. (Class of assay: confirmatory) 
Measurement: IC50  21500 nM (pChEMBL 4.668000221252441)
Descriptors: MW 241.25, ALogP 3.04, HBA 4, HBD 1, PSA 67.53, QED 0.51
Compound (SMILES): CCN1C(=O)[C@H]2[C@H]3CN=C(SCC4CC4)N3[C@@](Cc3ccccc3)(C(=O)OC)[C@H]2C1=O.O=C(O)C(F)(F)F
InChIKey: LZUIRBMXJHUBEV-SUUZZYOJSA-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 = 12101 nM (pChEMBL 4.920000076293945)
Descriptors: MW 441.55, ALogP 1.96, HBA 7, HBD 0, PSA 79.28, QED 0.5
Compound (SMILES): OCC1(Cc2ccc(Cl)cc2)CCN(Cc2ccccc2F)CC1
InChIKey: OMXJHCQYXHDREU-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  5956 nM (pChEMBL 5.224999904632568)
Descriptors: MW 347.86, ALogP 4.3, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)c1nc(N)c(=O)n(-c2ccccc2)n1
InChIKey: ONJVQULAOHSFPB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1A receptor expressed in human CHO cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 260.25, ALogP 0.39, HBA 7, HBD 1, PSA 100.1, QED 0.8
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(N3CCN(C)CC3)CC2)cc1Cl.O=C(O)C(=O)O
InChIKey: MQIBEUQMOMNSKL-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 allosterically potentiate transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2227, AID2246]
Measurement: EC50  940 nM (pChEMBL 6.0269999504089355)
Descriptors: MW 371.93, ALogP 2.05, HBA 4, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): Clc1nss/c1=N\c1ncccn1
InChIKey: VWZPAEKCMGMVDE-YHYXMXQVSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 230.71, ALogP 1.88, HBA 6, HBD 0, PSA 51.03, QED 0.7
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(C(=O)OC)cc2)CC1
InChIKey: AUXAXBSHUVEHHK-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Cytotoxicity (24 hours) Measured in Cell-Based System Using Plate Reader - 2137-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50  54180 nM (pChEMBL 4.265999794006348)
Descriptors: MW 425.53, ALogP 4.09, HBA 6, HBD 0, PSA 65.07, QED 0.56
Compound (SMILES): Cc1ccc(Nc2cc(C)nn2-c2nc(C)cc(O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: MHJPTUMOBZGQJX-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 > 55688 nM (pChEMBL 4.254000186920166)
Descriptors: MW 295.35, ALogP 3.04, HBA 6, HBD 2, PSA 75.86, QED 0.78
Compound (SMILES): Cc1cc(Cl)ccc1OCCCC(=O)N1CCN(C)CC1
InChIKey: ODQDIFCIBWZDMI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.83, ALogP 2.58, HBA 3, HBD 0, PSA 32.78, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2cc3ccccc3o2)C[C@@H]2CC[C@H]1N2C(=O)N1CCC(C)CC1
InChIKey: USFBQCRAPLMPCD-PKOBYXMFSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  24400 nM (pChEMBL 4.61299991607666)
Descriptors: MW 408.5, ALogP 4.45, HBA 4, HBD 0, PSA 62.99, QED 0.69
Compound (SMILES): O=C(CSc1ccc(-c2ccccn2)nn1)Nc1ccc(F)cc1F
InChIKey: AEHZIKKBMXSYNW-UHFFFAOYSA-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  34059 nM (pChEMBL 4.4679999351501465)
Descriptors: MW 358.37, ALogP 3.55, HBA 5, HBD 1, PSA 67.77, QED 0.71
Compound (SMILES): COc1ccc(CNCc2ccc(OC)c3ccccc23)cc1.O=C(O)C(=O)O
InChIKey: MAIQFPYLLHLRES-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 > 9999 nM (pChEMBL 5)
Descriptors: MW 307.39, ALogP 4.15, HBA 3, HBD 1, PSA 30.49, QED 0.74
Compound (SMILES): CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1
InChIKey: UYYBNLSDRJMEAP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.44, ALogP 3.58, HBA 4, HBD 1, PSA 68.29, QED 0.91
Compound (SMILES): CC(=O)O.CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1
InChIKey: COBIOCPXKOZHSU-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.47, ALogP 4.63, HBA 3, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(Cn1ncc(Cl)c(Cl)c1=O)NC(=O)NC1CCCCC1
InChIKey: XEGXWYVGOCPKQD-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  49746 nM (pChEMBL 4.302999973297119)
Descriptors: MW 347.2, ALogP 1.71, HBA 5, HBD 2, PSA 93.09, QED 0.87
Compound (SMILES): COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1.O=S(=O)(O)CCO
InChIKey: IOEMETRLOWNXGW-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. Dose response validation of uHTS Gli-SUFU antagonist hits in a Wnt3a luminescent reporter assay. (Class of assay: confirmatory) 
Measurement: IC50  3350 nM (pChEMBL 5.474999904632568)
Descriptors: MW 325.37, ALogP 2.11, HBA 7, HBD 2, PSA 109.17, QED 0.76
Compound (SMILES): Oc1nc(N2CCOCC2)cc2ccccc12
InChIKey: ZNPFINJPPZRGJT-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575, AID2582, AID434986]
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 230.27, ALogP 1.78, HBA 4, HBD 1, PSA 45.59, QED 0.81
Compound (SMILES): c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: TWZCZLLZJDKWFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells by Ellman's method
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 262.36, ALogP 3.73, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1
InChIKey: YBISEFJDLUIDLR-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 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 295.29, ALogP 4.07, HBA 3, HBD 0, PSA 22, QED 0.66
Compound (SMILES): COc1ccccc1NC(=O)CNC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: NOUSIQDOWPPMIY-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 356.47, ALogP 3.36, HBA 3, HBD 2, PSA 67.43, QED 0.82
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCN3CCN(c4ccccc4)CC3)cc2)cc1
InChIKey: NYZNRIUQDUFAGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 506.67, ALogP 3.42, HBA 5, HBD 2, PSA 81.75, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1
InChIKey: WAWPKBCGSAFTHC-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  15700 nM (pChEMBL 4.803999900817871)
Descriptors: MW 365.42, ALogP 2.9, HBA 6, HBD 1, PSA 89.25, QED 0.6
Compound (SMILES): O=C1/C(=C/O)c2ccccc2-c2ccccc21
InChIKey: RYLFERIMAZCADF-NTEUORMPSA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical dose response assay to identify inhibitors of Protein Arginine Deaminase 4 (PAD4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463073, AID463083, AID485272, AID488796]
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 222.24, ALogP 3.45, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
InChIKey: PVEHXQZUOGFZJL-MEEYNGGZSA-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 667.82, ALogP 6.31, HBA 5, HBD 3, PSA 111.73, QED 0.08
Compound (SMILES): O=C(OCc1ccc([N+](=O)[O-])cc1)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: RMUVRFQREDVODJ-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  2720 nM (pChEMBL 5.565000057220459)
Descriptors: MW 387.35, ALogP 2.7, HBA 8, HBD 0, PSA 125.05, QED 0.42
Compound (SMILES): O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIKey: IYINTHRHBPKBFF-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 399.83, ALogP 3.78, HBA 4, HBD 2, PSA 94.91, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3F)SC2=S)no1
InChIKey: WMUORKDYODWSLK-LCYFTJDESA-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 391.45, ALogP 3.35, HBA 6, HBD 1, PSA 75.44, QED 0.62
Compound (SMILES): COc1ccc2sc(-c3ccccc3OC)c(-c3ccc(OCCN(C)C)cc3)c2c1
InChIKey: OHUYUZQKKZNYPY-UHFFFAOYSA-N
Target: Multidrug resistance protein CDR1 (SINGLE PROTEIN), Candida albicans
UniProt: P43071
Assay: PUBCHEM_BIOASSAY: Dose Response HTS singleplex for inhibitors of yeast efflux pump, specifically Cdr1 with Hit compounds from Cherry Pick1. (Class of assay: confirmatory) 
Measurement: EC50  13300 nM (pChEMBL 4.875999927520752)
Descriptors: MW 433.57, ALogP 6.19, HBA 5, HBD 0, PSA 30.93, QED 0.33
Compound (SMILES): CC(=O)NC1=NN(C(C)=O)C(c2ccccc2)S1
InChIKey: TYZWEONFZGQVSK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of basal ATPase activity of N-terminal His6-tagged human Eg5 motor domain (1 to 368 residues) expressed in Escherichia coli BL21 (DE3) by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 263.32, ALogP 1.69, HBA 4, HBD 1, PSA 61.77, QED 0.84
Compound (SMILES): COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1
InChIKey: LNALEUPPICYLPS-WYMLVPIESA-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 > 71514 nM (pChEMBL 4.145999908447266)
Descriptors: MW 419.51, ALogP -0.17, HBA 8, HBD 3, PSA 95.17, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)c1ccc(OC(F)F)cc1
InChIKey: WPWVKRXNRXHFQK-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: PUBCHEM_BIOASSAY: SAR analysis of selective Agonists of GPR55 using an Image-Based Assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1961, AID1965]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 442.44, ALogP 2.57, HBA 6, HBD 1, PSA 94.17, QED 0.71