lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CNC(=O)COc2cc(O)c3c(c2)OC(C)(C)CC3=O)c1
InChIKey: HVRIXSUEIHGMDA-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  79710 nM (pChEMBL 4.0980000495910645)
Descriptors: MW 385.42, ALogP 2.84, HBA 6, HBD 2, PSA 94.09, QED 0.79
Compound (SMILES): O=C(CCN1C(=O)c2ccccc2C1=O)Nc1nc2ccccc2s1
InChIKey: ULXHINOEZKZYNA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human AA2AR expressed in HEK293T cells after 2 hrs by liquid scintillation counter
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 351.39, ALogP 2.92, HBA 5, HBD 1, PSA 79.37, QED 0.73
Compound (SMILES): Cc1c(C(=O)OC(C)C(=O)N(C)Cc2ccccc2)oc2ccccc12
InChIKey: VEZLITRWVQHJDJ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 6486 nM (pChEMBL 5.190000057220459)
Descriptors: MW 351.4, ALogP 3.95, HBA 4, HBD 0, PSA 59.75, QED 0.65
Compound (SMILES): CN1CCN(C(=O)c2cccn(Cc3c(Cl)cccc3Cl)c2=O)CC1
InChIKey: HMXGZQUBAYSBOZ-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  668 nM (pChEMBL 6.175000190734863)
Descriptors: MW 380.28, ALogP 2.59, HBA 4, HBD 0, PSA 45.55, QED 0.82
Compound (SMILES): CC(C)CCc1nnc(NC(=O)COc2ccc(F)cc2Cl)o1
InChIKey: PNASPXXGMKYSLE-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 (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  10000 nM (pChEMBL 5)
Descriptors: MW 341.77, ALogP 3.47, HBA 5, HBD 1, PSA 77.25, QED 0.83
Compound (SMILES): O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIKey: IAYUENCYMAJAKI-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  11500 nM (pChEMBL 4.939000129699707)
Descriptors: MW 385.38, ALogP 2.09, HBA 7, HBD 1, PSA 103.17, QED 0.62
Compound (SMILES): O=C(NC1CCCc2c1cnn2-c1ccccc1F)c1ccnn1-c1ccccc1
InChIKey: DYZOAIFMPFBAFE-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800]
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 401.45, ALogP 4, HBA 5, HBD 1, PSA 64.74, QED 0.56
Compound (SMILES): CC(=O)Nc1nnc2n1CCS2
InChIKey: KSBBJKNYPGSRAM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of N-terminal GST-tagged TNKS2 (unknown origin) expressed in baculovirus infected sf21 cells after 60 mins by LC-MS analysis
Measurement: IC50 > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 184.22, ALogP 0.34, HBA 5, HBD 1, PSA 59.81, QED 0.68
Compound (SMILES): CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: BLSQLHNBWJLIBQ-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Inhibition of human CYP51 expressed in Topp 3 cells by lanosterol demethylase assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 532.47, ALogP 4.46, HBA 8, HBD 0, PSA 64.88, QED 0.42
Compound (SMILES): CN(C)CCCNC(=O)C(=O)Nc1cc2c3c(c1)CC(=O)N3CCC2
InChIKey: UNDMKDQZLNJKOY-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 = 15450 nM (pChEMBL 4.809999942779541)
Descriptors: MW 344.42, ALogP 0.53, HBA 4, HBD 2, PSA 81.75, QED 0.6
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)NCCN3Cc4ccccc4C3)cc2)c(C)c1
InChIKey: OABOHMUFTWQVJV-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 477.63, ALogP 3.84, HBA 4, HBD 2, PSA 78.51, QED 0.52
Compound (SMILES): C[C@@H](OC(=O)c1[nH]cnc1C(=O)N1CCc2ccccc2C1)c1ccccc1
InChIKey: VAOWDMDYJLNRPW-OAHLLOKOSA-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  6730 nM (pChEMBL 5.171999931335449)
Descriptors: MW 375.43, ALogP 3.53, HBA 4, HBD 1, PSA 75.29, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(N3CCN(c4ccccn4)CC3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: BUXBCVVQDAUDEQ-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 500.39, ALogP 2.51, HBA 9, HBD 0, PSA 81.19, QED 0.43
Compound (SMILES): COc1ccccc1-n1cnc2cc(NC(C)=O)ccc21
InChIKey: UXILHAFMHMNELA-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Antagonist activity at human recombinant adrenergic alpha2B receptor expressed in CHO cell treated with compound for 5 mins followed by norepinephrine measured for 50 secs by microtitre plate method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 281.32, ALogP 2.99, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): COc1ccc(Oc2c(-c3cccs3)cnn(-c3ccc(C)cc3)c2=O)cc1
InChIKey: XIKLKKFOIJDYRH-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 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.46, ALogP 5.07, HBA 6, HBD 0, PSA 53.35, QED 0.48
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCN1C(=O)C(CC(=O)NC(C)(C)C)C[C@H](C(=O)N2CCOCC2)[C@@]31CCC1CCCC1
InChIKey: XHFBRCQDGZTWFH-FOPUFVODSA-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  8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 592.78, ALogP 4.53, HBA 5, HBD 2, PSA 103.97, QED 0.49
Compound (SMILES): COc1ccc(C(C(=O)NC2CCCCC2)N(C(=O)c2ccco2)c2ccccc2C(C)=O)cc1OC
InChIKey: TVZNIIRJZZIPMM-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  1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.58, ALogP 5.34, HBA 6, HBD 1, PSA 98.08, QED 0.4
Compound (SMILES): Cc1ccc(OC(=O)N2CCOCC2)cc1
InChIKey: XNHCGFLXFHEXBN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 221.26, ALogP 1.83, HBA 3, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cc1cc(O)nc(-n2nc(C)cc2NC(=O)/C=C/c2ccccc2)n1
InChIKey: QCEVZBMHBROHTG-CMDGGOBGSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 16580 nM (pChEMBL 4.78000020980835)
Descriptors: MW 335.37, ALogP 2.64, HBA 6, HBD 2, PSA 92.93, QED 0.72
Compound (SMILES): CCC(C)CN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1
InChIKey: LZBCXHGIIMSXTK-YGLBMZMYSA-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 (SynthLib3). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID489005, AID493021, AID493022, AID493023, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 355.31, ALogP 3.95, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)O)c(C)c1
InChIKey: RXEUQVIZDOZRGU-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 303.75, ALogP 3.91, HBA 2, HBD 2, PSA 66.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2cc(C)ccc2C(=O)O)cc1
InChIKey: CWWPKGOGUNTZCX-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 285.3, ALogP 2.95, HBA 3, HBD 2, PSA 75.63, QED 0.91
Compound (SMILES): O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIKey: XNQGGNMXUSXFNJ-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 = 100 nM (pChEMBL 7)
Descriptors: MW 335.27, ALogP 3.01, HBA 7, HBD 0, PSA 108.28, QED 0.54
Compound (SMILES): O=C(COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1Cl)Nc1ccccc1
InChIKey: SCGRNQVEDWXYOS-VULFUBBASA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 447.88, ALogP 4.87, HBA 5, HBD 2, PSA 92.93, QED 0.31
Compound (SMILES): Cc1ccc(-c2nnc(SCC(=O)c3ccc(O)c(O)c3)n2Cc2ccco2)cc1
InChIKey: OZKFYJDWITWUCN-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 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 421.48, ALogP 4.28, HBA 8, HBD 2, PSA 101.38, QED 0.26
Compound (SMILES): C(=Cc1c[nH]c2ccccc12)c1nccc2ccccc12
InChIKey: GXWLLYOLXFYXAT-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 > 67442 nM (pChEMBL 4.171000003814697)
Descriptors: MW 270.34, ALogP 4.89, HBA 1, HBD 1, PSA 28.68, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(CCNC(=O)Cn3c(=O)c4cccn4c4cccnc43)CC2)c1C
InChIKey: UXBOBJVZVNIPOO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 458.57, ALogP 2.2, HBA 7, HBD 1, PSA 74.88, QED 0.48
Compound (SMILES): O=C(C(=Cc1ccccc1)CN1CCCCC1)c1ccccc1
InChIKey: UBMWIWOZOGGSGI-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  4539 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 305.42, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): COc1ccccc1NC(=O)Cc1nnc(SCC(=O)Nc2nccs2)n1C
InChIKey: LAIOXQFYMWFUKN-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: Q03530
Assay: PUBCHEM_BIOASSAY: Ras-converting Enzyme/Cell Proliferation Pathway Measured in Biochemical System Using Plate Reader - 2034-01_Inhibitor_Dose_CherryPick. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 21080 nM (pChEMBL 4.679999828338623)
Descriptors: MW 418.5, ALogP 2.19, HBA 9, HBD 2, PSA 111.03, QED 0.54
Compound (SMILES): COC(=O)c1c(NC(=O)c2ccc(Cl)cc2)sc2c1CCCC2
InChIKey: IZNUTHLWDUEHJW-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 349.84, ALogP 4.32, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): COc1ccc(C(=O)C2CCCN(Cc3ccc(Sc4nncn4C)o3)C2)cc1F
InChIKey: BJGXEXCPENFNDD-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  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 430.51, ALogP 3.8, HBA 8, HBD 0, PSA 73.39, QED 0.53
Compound (SMILES): Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OC(C)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: LCUWYRQUASIJRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 480.98, ALogP 5.2, HBA 7, HBD 1, PSA 86.11, QED 0.37
Compound (SMILES): CCc1nonc1NC(=O)c1oc2cc(Br)ccc2c1C
InChIKey: DDPCWWPIKCJUKD-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 = 3555 nM (pChEMBL 5.449999809265137)
Descriptors: MW 350.17, ALogP 3.7, HBA 5, HBD 1, PSA 81.16, QED 0.78
Compound (SMILES): O=C(Cn1c(=O)c2cccn2c2ccc(F)cc21)NCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: LSSTYGOZQHUAFZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 479.53, ALogP 2.86, HBA 6, HBD 1, PSA 61.99, QED 0.41
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CC=C[C@@H]2CCN(Cc3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21
InChIKey: FOEVREDQDHWIBE-BLIXFSHQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 4281 nM (pChEMBL 5.369999885559082)
Descriptors: MW 429.35, ALogP 5.17, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): NC1=NC[C@@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SLUMMLFVNUPJEW-QGZVFWFLSA-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 = 19631 nM (pChEMBL 4.710000038146973)
Descriptors: MW 421.43, ALogP 5.24, HBA 3, HBD 1, PSA 41.62, QED 0.66
Compound (SMILES): CC1=C(C#N)C(Nc2ccc(Cl)cn2)(C(F)(F)F)C(=O)N1
InChIKey: BMUWLHZLNFHEBV-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 316.67, ALogP 2.38, HBA 4, HBD 2, PSA 77.81, QED 0.88
Compound (SMILES): COc1cc2ncnc(N[C@H](C)c3ccccc3)c2cc1OC
InChIKey: RJFMUYZWDLSYSX-GFCCVEGCSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS (unknown origin) protein-protein interaction by alpha screen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 309.37, ALogP 3.82, HBA 5, HBD 1, PSA 56.27, QED 0.78
Compound (SMILES): CN1CCN(c2nc(N(C)C)oc(=O)c2C#N)CC1
InChIKey: XTSLQSFKTWINHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 263.3, ALogP -0.28, HBA 7, HBD 0, PSA 76.61, QED 0.73
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2OC3C=C(C)CCC3(C)[C@@]1(C)[C@@]21CO1
InChIKey: HNEGCRMUYSKRRR-OKZUVXGGSA-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  49761 nM (pChEMBL 4.302999973297119)
Descriptors: MW 292.38, ALogP 2.61, HBA 4, HBD 0, PSA 48.06, QED 0.42
Compound (SMILES): CC(C)(C)[C@H]1COC(=O)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C/C=C\C[C@@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N1
InChIKey: GVBMGEKRPSHUTC-SFEPMYJMSA-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  18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 681.83, ALogP 5.04, HBA 7, HBD 4, PSA 143.06, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Cl)c1
InChIKey: LRPQIRYFGMSNHK-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: PUBCHEM_BIOASSAY: Late stage results from the probe development effort to identify inhibitors of Wee1 degradation. (Class of assay: screening) [Related pubchem assays (depositor defined):AID1321, AID1410, AID1412, AID1413, AID1414, AID1807, AID434972] Panel member name: Wee1 Degradation
Measurement: EC50 > 49750 nM (pChEMBL 4.302999973297119)
Descriptors: MW 384.86, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): COC(=O)C1=C(c2cccc(OCc3ccccc3)c2)C[C@@H]2CC[C@H]1N2C(=O)NCc1cccc(F)c1
InChIKey: SVTALKOKGBHLPW-RPLLCQBOSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method from CP1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID492947, AID504448]
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 500.57, ALogP 5.48, HBA 4, HBD 1, PSA 67.87, QED 0.44
Compound (SMILES): Cc1sc2ncnc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)c2c1C
InChIKey: VDTGYRUIQQDQTL-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  6860 nM (pChEMBL 5.164000034332275)
Descriptors: MW 444.63, ALogP 4.12, HBA 6, HBD 0, PSA 66.4, QED 0.61
Compound (SMILES): CC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCC2)CC1.[I-]
InChIKey: TUMQSCCWAGUDTQ-UHFFFAOYSA-M
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024]
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 282.45, ALogP 3.37, HBA 2, HBD 0, PSA 26.3, QED 0.59
Compound (SMILES): CCN(CC)C(=S)c1ccc(O)c(OC)c1
InChIKey: PHZWCFWNUOZRND-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: SAR VHR1 absorbance Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2.42, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): CC(=O)c1[nH]c(C)c(C(C)=O)c1C
InChIKey: QQDLJFDTROVUDP-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 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 179.22, ALogP 2.04, HBA 2, HBD 1, PSA 49.93, QED 0.71
Compound (SMILES): O=C1NC(=O)N2CCSC2(Cc2ccccc2)N1
InChIKey: XSJIJLNGXJAIKK-UHFFFAOYSA-N
Target: Polyadenylate-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11940
Assay: PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50 > 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 263.32, ALogP 1.36, HBA 3, HBD 2, PSA 61.44, QED 0.85
Compound (SMILES): Oc1ccc(C[C@H]2CNC(=S)N2CC2CCCN2C[C@H](Cc2ccc(O)cc2)N2C[C@H](Cc3ccc(O)cc3)N(CC3CCCCC3)C2=S)cc1
InChIKey: URKCJPXHIQHWTQ-SLORHJODSA-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 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 728.04, ALogP 6.07, HBA 6, HBD 4, PSA 85.68, QED 0.16
Compound (SMILES): CCCOc1ccc(C(=S)NCc2ccc(F)c(C(F)(F)F)c2)cc1
InChIKey: MWLWHGJTIWEBES-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 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 371.4, ALogP 5.1, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): CN(CC(=O)Nc1cccc(Cl)c1)S(=O)(=O)c1ccc2nc(O)oc2c1
InChIKey: PGVWKSZYDORGHW-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.82, ALogP 2.45, HBA 6, HBD 2, PSA 112.74, QED 0.69
Compound (SMILES): c1ccc(CNc2ncnc3sc4c(c23)CCCC4)nc1
InChIKey: MCZNIZDDKVTRCX-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 = 37234 nM (pChEMBL 4.429999828338623)
Descriptors: MW 296.4, ALogP 3.58, HBA 5, HBD 1, PSA 50.7, QED 0.8
Compound (SMILES): CCOC(=O)C1=C(C)n2c(s/c(=C/c3cccc([N+](=O)[O-])c3)c2=O)=NC1c1ccc(O)c(OC)c1
InChIKey: SJHZSFLBEFCELY-YBFXNURJSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 495.51, ALogP 2.53, HBA 10, HBD 1, PSA 133.26, QED 0.32
Compound (SMILES): COc1ccc(Nc2ncnc3ccc(Br)cc23)cc1OC
InChIKey: ZZRDAWZXJBVQSO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: PUBCHEM_BIOASSAY: MLPCN Dyrk1A Kinase Measured in Biochemical System Using Plate Reader - 2124-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442]
Measurement: AC50 = 6168 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.21, ALogP 4.15, HBA 5, HBD 1, PSA 56.27, QED 0.76
Compound (SMILES): COc1ccc(CN(CCNC(=O)c2ccc(CNS(=O)(=O)c3ccc(C)cc3)cc2)C(C)C)cc1
InChIKey: SYHSIWZZBAKLRD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay - Set 3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2420]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 509.67, ALogP 4.12, HBA 5, HBD 2, PSA 87.74, QED 0.38
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)CCC(=O)N2C
InChIKey: ZMQXLAPSJVDSRK-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 > 67547 nM (pChEMBL 4.170000076293945)
Descriptors: MW 529.65, ALogP 3.43, HBA 8, HBD 2, PSA 102.93, QED 0.48
Compound (SMILES): C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: MGYBYJXAXUBTQF-FOBVWLSUSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: PUBCHEM_BIOASSAY: JMJD2A counterscreen for GASC1 inhibitors Measured in Biochemical System Using Plate Reader - 2043-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2123]
Measurement: AC50 = 2864 nM (pChEMBL 5.539999961853027)
Descriptors: MW 594.52, ALogP -1.39, HBA 15, HBD 9, PSA 249.2, QED 0.15
Compound (SMILES): C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O
InChIKey: WMGWWFHPPNGBBT-ACXOONDBSA-N
Target: Hepatocyte nuclear factor 4-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P41235
Assay: PubChem BioAssay. Counterscreen for inhibitors of the interaction of the lipase co-activator protein, abhydrolase domain containing 5 (ABHD5) with perilipin-5 (MLDP; PLIN5): Luminescence-based biochemical high throughput dose response assay to identify inhibitors of Hepatocyte nuclear factor 4 (HNF4) dimerization. (Class of assay: confirmatory) 
Measurement: IC50  3214 nM (pChEMBL 5.493000030517578)
Descriptors: MW 376.49, ALogP 4.01, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): COc1ccc(CCNC(=O)COC(=O)c2cc(O)nc3ccccc23)cc1
InChIKey: AMSIWSALKGPEIT-UHFFFAOYSA-N
Target: Troponin, cardiac muscle (PROTEIN COMPLEX), Homo sapiens
UniProt: P63316
Assay: PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response assay for activators of the calcium sensitivity of cardiac Regulated Thin Filaments (RTF). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493008, AID493018, AID504382, AID504383]
Measurement: EC50 > 71492 nM (pChEMBL 4.145999908447266)
Descriptors: MW 380.4, ALogP 2.46, HBA 6, HBD 2, PSA 97.75, QED 0.61
Compound (SMILES): N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1
InChIKey: GDDOOULEUYKKGV-NDENLUEZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using OMFP substrate for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1779, AID1784, AID2686, AID449726, AID488869]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.38, ALogP 5.17, HBA 3, HBD 1, PSA 70.32, QED 0.48
Compound (SMILES): COc1ccc2c(c1)c(=Cc1ccc(N(C)C)cc1)c1cc(-c3ccccc3)[n+](C)n12.O=S(=O)([O-])C(F)(F)F
InChIKey: JEZUKWCZEZNHEA-UHFFFAOYSA-M
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 408.53, ALogP 4.21, HBA 3, HBD 0, PSA 20.76, QED 0.42
Compound (SMILES): CN(C)c1cccc(/N=c2\ssnc2Cl)c1
InChIKey: NYCVBCMCQUUZHG-BENRWUELSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.8, ALogP 3.16, HBA 5, HBD 0, PSA 28.49, QED 0.79
Compound (SMILES): COc1ccc(N2CCN(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1
InChIKey: BKWXIXSXQQXRJB-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 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 390.47, ALogP 1.7, HBA 5, HBD 2, PSA 104.97, QED 0.83
Compound (SMILES): Cc1c(C)n(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc12
InChIKey: TYVZZZDXXPULQD-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 = 7040 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.49, ALogP 2.16, HBA 4, HBD 1, PSA 40.51, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CC(C)CC(C)C3)c(C)o2)c1
InChIKey: MXCYLAVSKRQDAN-UHFFFAOYSA-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 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 477.63, ALogP 3.06, HBA 7, HBD 1, PSA 101.74, QED 0.52
Compound (SMILES): N#Cc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: UGVDRCWEAQHZQX-XFXZXTDPSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 253.74, ALogP 2.96, HBA 5, HBD 0, PSA 49.04, QED 0.73
Compound (SMILES): CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccccc2)CC1
InChIKey: YXQKXDYQKXTSSQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 381.48, ALogP 2.92, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC[C@](C)(C(=O)Nc1ccc(Br)cc1)N(Cc1ccco1)C(=O)c1ccccn1
InChIKey: LANIOLKWADAENN-JOCHJYFZSA-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 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2348]
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 456.34, ALogP 4.89, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): CN(C)CC1CC/C(=C\c2ccc(O)cc2)C1=O.Cl
InChIKey: AZIMXESZBBJFSR-NBYYMMLRSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 12860 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.32, ALogP 2.32, HBA 3, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N)cc1
InChIKey: MLPFXNYUEFUPOL-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.29, ALogP 1.89, HBA 5, HBD 3, PSA 124.28, QED 0.44
Compound (SMILES): COc1cc([N+](=O)[O-])ccc1/N=c1\ssnc1Cl
InChIKey: ATRSCOBWBQTDNF-LUAWRHEFSA-N
Target: Phosphomannomutase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15305
Assay: PUBCHEM_BIOASSAY: Counter screen SAR assay for PMM2 inhibitors via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1545, AID1574]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.75, ALogP 3.01, HBA 7, HBD 0, PSA 77.62, QED 0.5
Compound (SMILES): CCN(CC)c1ccc(NC(=O)COc2ccc(-n3cnnn3)cc2)cc1
InChIKey: WWULICILVTWODO-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  63010 nM (pChEMBL 4.201000213623047)
Descriptors: MW 366.43, ALogP 2.53, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): COc1ccc(OC)c2sc(NC(=O)C3COc4ccccc4O3)nc12
InChIKey: BUNCEJHJDLDQTH-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 Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628]
Measurement: EC50  78000 nM (pChEMBL 4.107999801635742)
Descriptors: MW 372.4, ALogP 3.09, HBA 7, HBD 1, PSA 78.91, QED 0.76
Compound (SMILES): CCN1CCN(c2ncnc3scc(-c4ccc(C)cc4)c23)CC1
InChIKey: FVQSLGOIPCCJHC-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  2090.16 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.48, ALogP 3.81, HBA 5, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): NC1=NC[C@H](Cc2ccc(O)cc2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: KQKWGPIBEGEBFO-INIZCTEOSA-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 431.38, ALogP 4.21, HBA 4, HBD 2, PSA 61.85, QED 0.7
Compound (SMILES): N=c1c(C(=O)NCCN2CCOCC2)cc2c(=O)n3ccccc3nc2n1C1CCCC1
InChIKey: YPWCXXFHARYVQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: PUBCHEM_BIOASSAY: SAR analysis of agonists of the Cannabinoid Receptor 1 using an Image-Based Assay - Set 4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2013, AID2026]
Measurement: EC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 436.52, ALogP 1.31, HBA 8, HBD 2, PSA 104.72, QED 0.59
Compound (SMILES): Cc1ccc(OC(C)C(=O)Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])n1
InChIKey: ZWDWUWQPAOHFKL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95977
Assay: PUBCHEM_BIOASSAY: Late-stage fluorescence dose response cell-based assay to identify agonists of the Sphingosine 1-Phosphate Receptor 4 (S1P4): purchased compounds EC50. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1509, AID1523, AID1563, AID1686, AID1701, AID1801]
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.19, ALogP 4.01, HBA 5, HBD 1, PSA 94.36, QED 0.63
Compound (SMILES): O=S1(=O)N[C@@H](Cc2ccccc2)COc2cc(Br)ccc21
InChIKey: BHDLZPJXKWGQPM-ZDUSSCGKSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM23 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P32897
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim23-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463212, AID463216, AID504657, AID504672]
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 368.25, ALogP 2.73, HBA 3, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): COc1cc(NCCCn2cnc3c(OCc4ccccc4)ncnc32)cc(OC)c1OC
InChIKey: VFOOATMHNYCTBB-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 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 449.51, ALogP 3.93, HBA 9, HBD 1, PSA 92.55, QED 0.34
Compound (SMILES): COc1ccc(C(CNC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3)c2)N2CCCCC2)cc1
InChIKey: VVWJBEYLLMPLAH-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  8718.87 nM (pChEMBL 5.059999942779541)
Descriptors: MW 507.66, ALogP 4.76, HBA 5, HBD 2, PSA 87.74, QED 0.44
Compound (SMILES): C[C@@H](NC(=O)c1[nH]cnc1C(=O)Nc1ccc(Cl)cc1)c1ccccc1
InChIKey: ICTNNJSWTVCTGZ-GFCCVEGCSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 368.82, ALogP 3.81, HBA 3, HBD 3, PSA 86.88, QED 0.64
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1ccccc1C(=O)O
InChIKey: HZSXOMSYRGNSJA-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 285.25, ALogP 2.34, HBA 3, HBD 3, PSA 103.7, QED 0.8
Compound (SMILES): Cl.O=C(Cn1cnc2ccccc21)c1ccc(O)c(O)c1
InChIKey: NVSJAUWKENRIHM-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 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 268.27, ALogP 2.33, HBA 5, HBD 2, PSA 75.35, QED 0.56
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1N=Cc1ccc(N(C)C)cc1
InChIKey: JICLFSVEWIEWCK-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 296.41, ALogP 4.64, HBA 3, HBD 1, PSA 35.83, QED 0.83
Compound (SMILES): CC12CCC(c3c(C(=O)N4CCOCC4)nn(-c4ccccc4)c31)C2(C)C
InChIKey: LPPFLTHBSKJODI-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 365.48, ALogP 3.52, HBA 4, HBD 0, PSA 47.36, QED 0.82
Compound (SMILES): CC1(C)C[C@@H](O)CC2(C1)C[C@]1(C)CC(O)[C@H]2C(C)(C)C1
InChIKey: OYKKAFUDCTVRPS-PZRQUZJSSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.45, ALogP 3.75, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
InChIKey: CKQWOBMVIXJPHC-UHFFFAOYSA-N
Target: Methionyl-tRNA synthetase, putative (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q38C91
Assay: PubChem BioAssay. Luminescence-based biochemical high throughput dose response assay for inhibitors of Trypanosoma brucei methionyl tRNA synthetase (MetRS). (Class of assay: confirmatory) 
Measurement: IC50  2583 nM (pChEMBL 5.5879998207092285)
Descriptors: MW 309.2, ALogP 4.36, HBA 1, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)c1ccc(NC(N)=O)cc1
InChIKey: RRMPSZSSURGUGD-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 4H (SINGLE PROTEIN), Homo sapiens
UniProt: Q15056
Assay: PUBCHEM_BIOASSAY: SAR analysis for the identification of translation initiation inhibitors (eIF4H). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2012, AID2014, AID2028]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.36, ALogP 2.28, HBA 7, HBD 3, PSA 162.89, QED 0.36