lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: VIWREAQDEKQTKH-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  11400 nM (pChEMBL 4.942999839782715)
Descriptors: MW 367.45, ALogP 1.79, HBA 6, HBD 1, PSA 88.6, QED 0.89
Compound (SMILES): Cc1nn(C(C)(C)C)c(C)c1/C=N/OC(=O)Nc1ccc(Cl)cc1
InChIKey: KOOVEQKFKSCTMT-VXLYETTFSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 100 nM (pChEMBL 7)
Descriptors: MW 348.83, ALogP 4.49, HBA 5, HBD 1, PSA 68.51, QED 0.5
Compound (SMILES): O=C(CSc1nnc(COc2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccccc1-c1ccccc1
InChIKey: ZUNFEHSUKKFQNU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69478 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 527.05, ALogP 6.9, HBA 6, HBD 1, PSA 69.04, QED 0.21
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccc(C(F)(F)F)cc1
InChIKey: DVJBPQULIUEIEO-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 350.34, ALogP 3.74, HBA 4, HBD 1, PSA 58.12, QED 0.92
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(OC)c2)c1
InChIKey: LALGUDBCNYDTRC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): CCOc1cc(CNC2CCCC2)cc(Cl)c1OCc1ccccc1Cl.Cl
InChIKey: AIKYVYYRJPWNJK-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 394.34, ALogP 6, HBA 3, HBD 1, PSA 30.49, QED 0.6
Compound (SMILES): O=C(CSc1nnc(-c2cccs2)n1Cc1ccco1)Nc1ccc(Oc2ccccc2)cc1
InChIKey: OXMSNJXHWGQZEN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based biochemical high throughput dose response assay to identify inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69527 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 488.59, ALogP 6.17, HBA 8, HBD 1, PSA 82.18, QED 0.25
Compound (SMILES): O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1CC1CC1)N1CCOCC1
InChIKey: OUCHVYXOKFZHCG-SPVBLJCLSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 13710 nM (pChEMBL 4.860000133514404)
Descriptors: MW 475.59, ALogP 2.25, HBA 6, HBD 1, PSA 75.01, QED 0.69
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)c1
InChIKey: GONFYUVPWPOVIQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  990 nM (pChEMBL 6.004000186920166)
Descriptors: MW 344.41, ALogP 4.81, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1
InChIKey: JTVBXQAYBIJXRP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using histone as substrate incubated for 20 mins in presence of [gamma32P]-ATP by liquid scintillation counter method
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 280.33, ALogP 2.83, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): c1csc(SSc2cccs2)c1
InChIKey: YOLFWWMPGNMXFI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 12230 nM (pChEMBL 4.909999847412109)
Descriptors: MW 230.4, ALogP 4.61, HBA 4, HBD 0, PSA 0, QED 0.71
Compound (SMILES): CC(=O)c1cccc(OCc2cc(C(=O)N(C)[C@@H](C)c3ccccn3)no2)c1
InChIKey: JMYDHMCYZKRDPD-AWEZNQCLSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: Counterscreen against RAT M5.   (Class of assay: confirmatory) 
Measurement: IC50  1690 nM (pChEMBL 5.771999835968018)
Descriptors: MW 379.42, ALogP 3.68, HBA 6, HBD 0, PSA 85.53, QED 0.58
Compound (SMILES): COC(=O)[C@H](CC(C)C)N(CCc1cn(Cc2ccccc2)nn1)S(=O)(=O)c1ccccc1Br
InChIKey: OXBCUJPEJIGJGO-QFIPXVFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 549.49, ALogP 3.91, HBA 7, HBD 0, PSA 94.39, QED 0.34
Compound (SMILES): CCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCOCC1
InChIKey: BWDOSFUSYXQLJO-CQJUYQQYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 449.55, ALogP 1.86, HBA 6, HBD 1, PSA 75.01, QED 0.75
Compound (SMILES): CC(=O)N1C[C@@H](c2c[nH]c3ccccc23)C=C[C@H]1C(=O)NS(=O)(=O)c1ccc(C)cc1
InChIKey: WEMLBQXERQWONS-JTSKRJEESA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19174
Assay: PubChem BioAssay. Counterscreen for inhibitors of phospholipase C isozymes (PLC-B3): Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-gamma1).   (Class of assay: confirmatory) 
Measurement: IC50 > 4537 nM (pChEMBL 5.3429999351501465)
Descriptors: MW 437.52, ALogP 2.85, HBA 4, HBD 2, PSA 99.34, QED 0.61
Compound (SMILES): CC(C)NC(=O)CN(c1ccccc1Cl)S(C)(=O)=O
InChIKey: DHSCIPXOIBDLHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.8, ALogP 1.63, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21
InChIKey: OTOZWLROJDCIGC-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 431.01, ALogP 4.95, HBA 5, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): COc1ccc(CN2C3CCCC2CC(NC(=O)c2cc(OC)c(OC)c(OC)c2)C3)cc1
InChIKey: DCBRWARWIDLMFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of the CXCR6 receptor using a CCR6 receptor luminescent beta-arrestin counterscreen.   (Class of assay: confirmatory) 
Measurement: IC50 > 79000 nM (pChEMBL 4.1020002365112305)
Descriptors: MW 454.57, ALogP 4.04, HBA 6, HBD 1, PSA 69.26, QED 0.65
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: DJMVIGDXQDRWTC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  232 nM (pChEMBL 6.635000228881836)
Descriptors: MW 428.41, ALogP 5.61, HBA 3, HBD 2, PSA 67.43, QED 0.54
Compound (SMILES): O=C(Nc1cc(N2CCCCC2)ncn1)c1ccsc1.O=CO
InChIKey: MDCDUHDGWUHOPN-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 288.38, ALogP 2.78, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(CO)C3)cc2)c(F)c1
InChIKey: MHSVMFBQDVEETK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  6845.23 nM (pChEMBL 5.164999961853027)
Descriptors: MW 353.39, ALogP 2.69, HBA 3, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): CC(C)CNc1cc(NC(=O)c2ccccc2)ncn1
InChIKey: ZSAARVYYVJUEEM-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 270.34, ALogP 2.8, HBA 4, HBD 2, PSA 66.91, QED 0.88
Compound (SMILES): N#Cc1ccccn1
InChIKey: FFNVQNRYTPFDDP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 15 mins by fluorescence based method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 104.11, ALogP 0.95, HBA 2, HBD 0, PSA 36.68, QED 0.49
Compound (SMILES): N#Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1
InChIKey: JVYMLWCWCYRJAT-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 394.91, ALogP 4.27, HBA 4, HBD 0, PSA 60.23, QED 0.76
Compound (SMILES): O=C(CCNC(=O)c1ccc(F)cc1)N[C@@H]1CCCc2ccccc21
InChIKey: GEYFWPHYMZQWJF-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 340.4, ALogP 3.14, HBA 2, HBD 2, PSA 58.2, QED 0.88
Compound (SMILES): Cc1cccc(C(CO)Nc2nc(-c3ccccc3C(C)C)ncc2C)c1
InChIKey: IOVBCXDKAQWYCM-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 361.49, ALogP 5.03, HBA 4, HBD 2, PSA 58.04, QED 0.65
Compound (SMILES): COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)c1
InChIKey: GNWUCOWFTRWAQM-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 456.5, ALogP 2.6, HBA 8, HBD 1, PSA 101.68, QED 0.57
Compound (SMILES): CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIKey: PYTMYKVIJXPNBD-UHFFFAOYSA-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 = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 405.97, ALogP 6.56, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): COc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: RVCIJFKRRWVRHZ-UHFFFAOYSA-N
Target: Protein skinhead-1 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: P34707
Assay: PubChem BioAssay. SAR analysis to confirm small molecule inhibitors of SKN-1 in a fluorescence ratio assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 64000 nM (pChEMBL 4.193999767303467)
Descriptors: MW 268.34, ALogP 3.88, HBA 4, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N)CC1
InChIKey: FLNFEILFMJFKOQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 314.18, ALogP 1.56, HBA 5, HBD 1, PSA 68.45, QED 0.84
Compound (SMILES): CC(C)c1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: KDGYBECFXUGDMP-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  730 nM (pChEMBL 6.13700008392334)
Descriptors: MW 442.44, ALogP 6.21, HBA 3, HBD 2, PSA 67.43, QED 0.48
Compound (SMILES): c1ccc(-n2cnnn2)cc1
InChIKey: IYPXPGSELZFFMI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 146.15, ALogP 0.66, HBA 4, HBD 0, PSA 43.6, QED 0.59
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(NC(=O)c3ccccc3)c2)cc1
InChIKey: LBJNHNCBLLPIMM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  4464 nM (pChEMBL 5.349999904632568)
Descriptors: MW 346.39, ALogP 4.2, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COC(=O)c1cc(Br)cnc1N1CCC(N[C@@H]2CCCC[C@@H]2O)CC1
InChIKey: BPAUOCUWBGMWCQ-CVEARBPZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of OPRK1: fluorescence-based cell-based dose response assay.   (Class of assay: confirmatory) 
Measurement: IC50  579 nM (pChEMBL 6.236999988555908)
Descriptors: MW 412.33, ALogP 2.49, HBA 6, HBD 2, PSA 74.69, QED 0.74
Compound (SMILES): CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cncs4)cc3C(=O)N2C)O1
InChIKey: LZNBJJJUMJRKJW-HHXXYDBFSA-N
Target: 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01970
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of phospholipase C isozymes (PLC-B3).   (Class of assay: confirmatory) 
Measurement: IC50 = 55405 nM (pChEMBL 4.260000228881836)
Descriptors: MW 472.57, ALogP 2.69, HBA 7, HBD 2, PSA 109.86, QED 0.67
Compound (SMILES): COc1cc(/C=N/NC(=O)c2cc3ccccc3[nH]2)ccc1O
InChIKey: JPUYNZUUPSYIJB-VCHYOVAHSA-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 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 309.33, ALogP 2.65, HBA 4, HBD 3, PSA 86.71, QED 0.51
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccc(C(=O)N3CCOCC3)cc2)cs1
InChIKey: KZYJWENKQYGOCN-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  35300 nM (pChEMBL 4.452000141143799)
Descriptors: MW 373.48, ALogP 3.41, HBA 5, HBD 1, PSA 71.53, QED 0.84
Compound (SMILES): COC(=O)c1cc(F)cnc1N1CCC(NC2CCCCC2)CC1
InChIKey: GHJNXCOSOUYPGX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: OPRK1 antagonist assay: The cell line for the OPRK1 antagonist assay stably expresses the following elements. The carboxy terminus of the OPRK1 receptor has a 7 amino acid linker, followed by the TEV protease cleavage site and a GAL4-VP16 fusion protein. The cell line also expresses a b-arrestin-2-TEV protease fusion protein and contains a reporter construct consisting of the UAS response element and the b-lactamase (bla) reporter gene. Upon activation of the receptor, g-protein receptor kinase (GRK) phosphorylates specific intracellular residues of OPKR1 and this induces recruitment of B-arrestin2-TEV protease fusion protein. The TEV protease recognizes and cleaves the TEV site, releasing the GAL4-VP16 fusion protein, which then translocates to the nucleus. The GAL4-V16 binds to the UAS element, driving expressing of the b-lactamase gene. B-lactamase expression is detected with the cell permeable, fluorescent substrate, CCF4-AM. This substrate consists of coumarin tethered to fluoroscein via a b-lactam ring. In the absence of b-lactamase, excitation of the dye with 405 nm light results in FRET from the coumarin to fluoroscein and emission of green (525 nm maximum) light. B-lactamase cleavage of the substrate separates the courmarin fluorophore from the fluorscein, and 405 nm excitation results in blue (460 nm maximum) emission. The assay is monitored by the blue/green emission ratio. The antagonist assay is performed by seeding the cells into 384 well plates and incubating them 16-24 hours at 37° C. Test antagonist compounds are added and incubated for 30 minutes at 37° C. Next an EC80 challenge of U-50488 (OKRK1 agonist) is added and the samples are incubated for 4 hours at 37° C., followed by addition of CCF4-AM substrate. The plates are then incubated 2 hours at room temperature in the dark and the blue/green ratio determined on a fluorescent plate reader. See J Biomol Screen April 2009, vol. 14 no. 4, pp 381-394.
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.42, ALogP 2.9, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C)C1
InChIKey: ZMGNRGJAEXQFIN-HXUWFJFHSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 407.51, ALogP 2.92, HBA 5, HBD 2, PSA 60.96, QED 0.68
Compound (SMILES): c1ccc(N=Nc2ccc(C3=NCCO3)cc2)cc1
InChIKey: KNELIOTUPCHJCS-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 screening assay to identify agonists of the Liver-X-Receptor (LXR).   (Class of assay: confirmatory) 
Measurement: EC50 > 67554 nM (pChEMBL 4.170000076293945)
Descriptors: MW 251.29, ALogP 3.88, HBA 4, HBD 0, PSA 46.31, QED 0.76
Compound (SMILES): CCc1nn2c(=O)cc(CSc3nc4sc5c(c4c(=O)n3C)CCCC5)nc2s1
InChIKey: UTSZNVYLXGHBRW-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: PubChem BioAssay. Dose Response Assay for Formylpeptide Receptor (FPR) Ligands and Dose Response Counter-Screen Assay for Formylpeptide-Like-1 (FPRL1) Ligands.   (Class of assay: confirmatory) 
Measurement: Ki > 66700 nM (pChEMBL 4.176000118255615)
Descriptors: MW 445.6, ALogP 3.19, HBA 10, HBD 0, PSA 82.15, QED 0.35
Compound (SMILES): Cc1cccc(CNc2nc(-c3ccccc3C(C)C)ncc2C)c1
InChIKey: HEBLAQPNWCDYJV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.46, ALogP 5.5, HBA 3, HBD 1, PSA 37.81, QED 0.67
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1
InChIKey: XWDFDAWPKPLAIX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  121 nM (pChEMBL 6.916999816894531)
Descriptors: MW 360.41, ALogP 4.59, HBA 3, HBD 2, PSA 67.43, QED 0.68
Compound (SMILES): CCN(CC)c1cc(NC(=O)c2ccc(Br)o2)ncn1
InChIKey: ZQYGGCCSQALMOT-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 339.19, ALogP 2.93, HBA 5, HBD 1, PSA 71.26, QED 0.91
Compound (SMILES): Cc1ccc(OCCN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)cc1
InChIKey: LECKTLMECIFBIX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: PubChem BioAssay. Discovery of Novel Positive Allosteric Modulators (PAM) of the Muscarinic Receptor M5: CRC Assay.   (Class of assay: confirmatory) 
Measurement: EC50  520 nM (pChEMBL 6.283999919891357)
Descriptors: MW 365.31, ALogP 3.5, HBA 4, HBD 0, PSA 55.84, QED 0.76
Compound (SMILES): CCCN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO
InChIKey: UFEYHZJLSAXWGX-ZZADZUBNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 8950 nM (pChEMBL 5.050000190734863)
Descriptors: MW 484.6, ALogP 3.1, HBA 6, HBD 2, PSA 87.46, QED 0.51
Compound (SMILES): CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)Nc1ccccc1F)[C@H](C)CN([C@H](C)CO)S2(=O)=O
InChIKey: ZRJLNIRQYSTGIF-FHAGJXEFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 531.65, ALogP 3.91, HBA 5, HBD 2, PSA 99.18, QED 0.55
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1)c1ccccc1
InChIKey: OLNXZPNKNYURID-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  130 nM (pChEMBL 6.886000156402588)
Descriptors: MW 384.36, ALogP 5.21, HBA 2, HBD 2, PSA 58.2, QED 0.65
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1
InChIKey: FDDPRMWUPUWHOW-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  104 nM (pChEMBL 6.982999801635742)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(C)C(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: AYJKPBTXOIHUFT-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.98, ALogP 4.58, HBA 4, HBD 1, PSA 53.01, QED 0.67
Compound (SMILES): Cc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1
InChIKey: CNSCXCLIQHRYPM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  5586 nM (pChEMBL 5.252999782562256)
Descriptors: MW 330.39, ALogP 4.5, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): CCN(C(=O)c1cc(COc2cccc(C(C)=O)c2)on1)C(C)c1ccccn1
InChIKey: QYHCUXUKPBKCJX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: PubChem BioAssay. Discovery of Novel Antagonists of Muscarinic Receptor M5: Counterscreen against RAT M5.   (Class of assay: confirmatory) 
Measurement: IC50  6840 nM (pChEMBL 5.164999961853027)
Descriptors: MW 393.44, ALogP 4.07, HBA 6, HBD 0, PSA 85.53, QED 0.54
Compound (SMILES): CO[C@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc(Cl)c3)cc2OC[C@@H](C)NC[C@H]1C
InChIKey: PSXVKIUCJIMJLV-MCFFVMPBSA-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 = 19680 nM (pChEMBL 4.710000038146973)
Descriptors: MW 496.03, ALogP 3.23, HBA 6, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc(OC)cc2)=NC1c1ccc(F)cc1
InChIKey: LLQVXLJTBVDOQF-UHFFFAOYSA-N
Target: RNA-editing ligase 1, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P86926
Assay: PubChem BioAssay. Fluorescence-based biochemical high throughput dose response assay to identify inhibitors of Trypanosoma brucei RNA editing ligase 1 (TbREL1)..   (Class of assay: confirmatory) 
Measurement: IC50 > 96559 nM (pChEMBL 4.014999866485596)
Descriptors: MW 541.55, ALogP 6, HBA 6, HBD 1, PSA 63.16, QED 0.29
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)C2CCCCC2)c1
InChIKey: BAONWVXIIYQMMO-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  86 nM (pChEMBL 7.065999984741211)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): Brc1ccc2nc(-c3ccc(CN4CCC5(CC4)CNc4ccccc45)cc3)c(-c3ccccc3)nc2c1.O=C(O)C(F)(F)F
InChIKey: KDKZKBAPTUBWJA-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 = 7835 nM (pChEMBL 5.110000133514404)
Descriptors: MW 561.53, ALogP 7.69, HBA 4, HBD 1, PSA 41.05, QED 0.24
Compound (SMILES): COc1ccccc1NC(=O)c1cccc(NC(=O)CC2CCCC2)c1
InChIKey: WEKGYZJKOXDCLN-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: PubChem BioAssay. SAR analysis for compounds that inhibit the two-pore domain potassium channel TASK1- Selectivity assay against TASK3 (KCNK9): FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCCCC(=O)Nc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1
InChIKey: TZHVEZUZVQOBTO-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  20200 nM (pChEMBL 4.695000171661377)
Descriptors: MW 409.53, ALogP 2.96, HBA 6, HBD 1, PSA 88.6, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
InChIKey: TZIYUHRQWCQTDG-NKQBKRSGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 614.7, ALogP 4.02, HBA 7, HBD 3, PSA 137.51, QED 0.33
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2ccccc2n1
InChIKey: ZUGPAPZFXDQYJW-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 430.56, ALogP 7.09, HBA 4, HBD 1, PSA 50.7, QED 0.31
Compound (SMILES): CC(C(=O)Nc1ccncc1)N(c1ccccc1Cl)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIKey: RRDQNUABIOZJNH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: PubChem BioAssay. Identification of a glycine sulfonamide based non-MPEP site positive allosteric potentiator (PAM) of mGlu5 (calcium_assay).   (Class of assay: confirmatory) 
Measurement: EC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 353.83, ALogP 2.53, HBA 4, HBD 1, PSA 79.37, QED 0.9
Compound (SMILES): O=C(NC1CCCCN(Cc2cccc(Cl)c2)C1=O)c1ccc(COc2ccccc2)cc1
InChIKey: PIDNIEAPOSUAOH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to identify exosite inhibitors of ADAM17.   (Class of assay: confirmatory) 
Measurement: IC50 > 69513 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 462.98, ALogP 5.23, HBA 3, HBD 1, PSA 58.64, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)N4CCCC(CO)C4)ccc3c2)c(OC)c1
InChIKey: KABBSAUCOFENQT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31422
Assay: PubChem BioAssay. Modulation of the Metabotropic Glutamate Receptor mGluR3 (Negative Allosteric Modulators, mGlu3 GIRK Potency).   (Class of assay: confirmatory) 
Measurement: IC50  9867.9 nM (pChEMBL 5.00600004196167)
Descriptors: MW 405.49, ALogP 4.37, HBA 4, HBD 1, PSA 59, QED 0.68
Compound (SMILES): CCN1CCc2c(sc(NC(=O)c3ccc(OC)cc3OC)c2C(N)=O)C1.Cl
InChIKey: YGDCJDVVBYUZQP-UHFFFAOYSA-N
Target: DNA repair protein RAD52 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: P43351
Assay: PubChem BioAssay. Effect of RAD 52 Inhibitors on Growth of CAPAN-1 Cells Measured in Cell-Based System Using Imaging - 7018-03_Inhibitor_Dose_DryPowder_Activity_Set3.   (Class of assay: confirmatory) 
Measurement: AC50 = 32670 nM (pChEMBL 4.489999771118164)
Descriptors: MW 389.48, ALogP 2.49, HBA 6, HBD 2, PSA 93.89, QED 0.79
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCCCC4)CC[C@H]32)cc1
InChIKey: LFKOFJMZKCAIMA-PDGJWGCVSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 = 26110 nM (pChEMBL 4.579999923706055)
Descriptors: MW 461.56, ALogP 2.24, HBA 6, HBD 2, PSA 100.57, QED 0.71
Compound (SMILES): COc1ccc(C(=O)NCc2cc(C)n(C)n2)cc1OC1CCN(C(C)C)CC1
InChIKey: GJPFZJGHXVFJQY-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells assessed as remaining transporter activity in presence of 100 nM [3H]choline by [3H]choline uptake assay
Measurement: IC50 = 8090 nM (pChEMBL 5.090000152587891)
Descriptors: MW 400.52, ALogP 2.92, HBA 6, HBD 1, PSA 68.62, QED 0.77
Compound (SMILES): Cc1ccnc(NC(=S)N2CCN(c3ccc(N)cc3)CC2)c1
InChIKey: UUNUACRXGMDWSP-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Enzyme Assay: PHGDH assay buffer contained 50 mM TEA pH 8.0, 10 mM MgCl2, 0.05% BSA, and 0.01% Tween-20. PHGDH enzyme buffer consisted of assay buffer with 20 nM PHGDH and 0.2 mg/mL diaphorase. PHGDH substrate buffer contained 0.3 mM NAD 1.25 mM glutamate, 0.1 mM 3-phosphoglycerate, 0.2 mM resazurin, 1 μM PSAT1, and 1 μM PSPH. qHTS was performed in 1536-well plates dispensed with a BioRAPTR FRD. Each well contained equal volumes of substrate buffer and assay buffer. Plates were read at 0 minutes and 20 minutes at room temperature with a ViewLux uHTS Microplate Imager (PerkinElmer). Follow-up assays were performed in black 384-well plates (Greiner) in 20 μL of enzyme buffer to which compounds were added in dose-response with an HP D300 digital dispenser (Hewlett-Packard), followed by addition of 20 μL of substrate buffer. Plates were incubated at room temperature (25° C.) and read at 0 and 20 minutes with a Spectramax M5 plate reader (Molecular Devices) in fluorescence intensity mode with a λex=550 nm and λem=600 nm (emission cutoff=590 nm).
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 327.46, ALogP 2.49, HBA 4, HBD 2, PSA 57.42, QED 0.65
Compound (SMILES): O=C(CCNC(=O)c1cccc(Cl)c1)N[C@@H]1CCCc2ccccc21
InChIKey: LXHPHNFAUGOFHE-GOSISDBHSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 356.85, ALogP 3.65, HBA 2, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3ccccc3C(F)(F)F)CC2)cc1
InChIKey: PHHNNPKDUQOCLW-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  8412 nM (pChEMBL 5.074999809265137)
Descriptors: MW 433.47, ALogP 4.87, HBA 3, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
InChIKey: WBHHMMIMDMUBKC-QJWNTBNXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at N-terminal FLAG-tagged/C-terminal eYFP-fused human FFA1 receptor expressed in Flp-In T-Rex 293 cells assessed as induction of Ca2+ mobilization after 45 mins by Fura2-AM dye-based fluorescence assay
Measurement: EC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 298.47, ALogP 5.08, HBA 2, HBD 2, PSA 57.53, QED 0.33
Compound (SMILES): COc1cc(OC)cc(C(=O)Nc2cc(N(C)C)ncn2)c1
InChIKey: VSFCGSVUQLWXTQ-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 302.33, ALogP 1.81, HBA 6, HBD 1, PSA 76.58, QED 0.91
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OCC(C)C)c2)c1
InChIKey: DZKVDDUKLSQAQM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  206 nM (pChEMBL 6.685999870300293)
Descriptors: MW 402.49, ALogP 5.53, HBA 3, HBD 2, PSA 67.43, QED 0.55
Compound (SMILES): O=C(Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1)C1CCCC1
InChIKey: WZIVGYHWFQNZND-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 421.54, ALogP 2.96, HBA 6, HBD 1, PSA 88.6, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccc(Cl)cc3)c2)c1
InChIKey: BWFFZKGXDPCGIX-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: PubChem BioAssay. SAR Analysis for the identification of inhibitors of the two-pore domain potassium channel TASK1 (KCNK3).   (Class of assay: confirmatory) 
Measurement: IC50  149 nM (pChEMBL 6.827000141143799)
Descriptors: MW 364.83, ALogP 5.15, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): O=C(Nc1cc(N2CCSCC2)ncn1)c1ccccc1
InChIKey: KACXHAJZHJLYPT-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Mus musculus
UniProt: P27467
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a Wnt3a luminescent reporter assay.   (Class of assay: confirmatory) 
Measurement: IC50 > 21800 nM (pChEMBL 4.6620001792907715)
Descriptors: MW 300.39, ALogP 2.28, HBA 5, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CSCCCN=C=S
InChIKey: LDKSCZJUIURGMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Activation of human TRPA1 expressed in TREx-HEK cells by Fluo-4 AM dye-based Ca2+ imaging assay
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 147.27, ALogP 1.84, HBA 3, HBD 0, PSA 12.36, QED 0.34
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
InChIKey: SDLHRUDTCAGBLQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O54912
Assay: PubChem BioAssay. SAR analysis for the identification of selective inhibitors of TASK1 against parental cells: FluxOR Assay CRC.   (Class of assay: confirmatory) 
Measurement: IC50  240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 316.36, ALogP 4.19, HBA 2, HBD 2, PSA 58.2, QED 0.76
Compound (SMILES): O=C(Nc1ccccc1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: QHMZVFUKNGYBOM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30101
Assay: Inhibition of ERP57 (unknown origin) assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.99, ALogP 5.74, HBA 4, HBD 2, PSA 61.8, QED 0.45
Compound (SMILES): O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1
InChIKey: JMSUDQYHPSNBSN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX expressed in HEK293 cells using FS3 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 478.33, ALogP 3.96, HBA 6, HBD 1, PSA 95.85, QED 0.54
Compound (SMILES): Cc1cnc(-c2ccccc2C(C)C)nc1NCc1cccs1
InChIKey: PFUQQUMCNJOSOP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of human USP1/UAF1 using Ub-AMC substrate by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 323.47, ALogP 5.25, HBA 4, HBD 1, PSA 37.81, QED 0.7
Compound (SMILES): N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1
InChIKey: WPEWQEMJFLWMLV-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 397.48, ALogP 4.68, HBA 5, HBD 2, PSA 90.7, QED 0.63
Compound (SMILES): COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1
InChIKey: RDMOROXKXONCAL-UEKVPHQBSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 365.41, ALogP -0.07, HBA 6, HBD 3, PSA 121.96, QED 0.46
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: XZMSGMDXZKYDIU-WNAAXNPUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 494.59, ALogP 4.05, HBA 5, HBD 1, PSA 109.74, QED 0.56
Compound (SMILES): CCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cs1
InChIKey: RKFSWYIUOPDUJI-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of  the thioesterase domain of fatty acid synthase via a fluorescence intensity assay.   (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 393.53, ALogP 3.58, HBA 5, HBD 1, PSA 79.37, QED 0.84
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(n4nnnc24)-c2ccccc2CC32CCCC2)cc1
InChIKey: ROLAAOPXUWECGQ-UHFFFAOYSA-N
Target: Bcl-2-like protein 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O43521
Assay: PubChem BioAssay. SAR analysis of selective Bcl-B inhibitors using fluorescence polarization assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 = 795.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.48, ALogP 3.38, HBA 7, HBD 0, PSA 74.31, QED 0.51
Compound (SMILES): COc1ccc(N(CC2CC2)C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIKey: BEPQSDSOUDZNBE-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: PubChem BioAssay. Late-stage results from the probe development effort to identify antagonists of arginine vasopressin receptor 1a (AVPR1a): fluorescence-based cell-based dose response AVPR2 inhibition counterscreen assay.   (Class of assay: confirmatory) 
Measurement: IC50  11283 nM (pChEMBL 4.947999954223633)
Descriptors: MW 413.95, ALogP 4.82, HBA 3, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): O=P(O)(Oc1ccccc1)Oc1ccccc1
InChIKey: ASMQGLCHMVWBQR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.19, ALogP 3.24, HBA 3, HBD 1, PSA 55.76, QED 0.85
Compound (SMILES): CCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1N2C(=O)C1CCCC1
InChIKey: WTBVKPJJFLIFKR-USMXWESSSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: PubChem BioAssay. MLPCN ERAP1 Measured in Biochemical System Using Plate Reader - 7016-01_Inhibitor_Dose_CherryPick_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50 = 9240 nM (pChEMBL 5.03000020980835)
Descriptors: MW 475.59, ALogP 2.84, HBA 5, HBD 2, PSA 91.64, QED 0.67
Compound (SMILES): CC1CCCCN1c1cc(NC(=O)c2ccccc2)ncn1.O=CO
InChIKey: AWXBMGDHMATBPZ-UHFFFAOYSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Mus musculus
UniProt: P47806
Assay: PubChem BioAssay. SAR analysis of small molecule antagonists of Gli-SUFU in a luminescent reporter assay - Set 1.   (Class of assay: confirmatory) 
Measurement: IC50 > 11700 nM (pChEMBL 4.932000160217285)
Descriptors: MW 296.37, ALogP 3.11, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIKey: ZUBPKHVCBGWWGO-NDEPHWFRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.67, ALogP 6.2, HBA 6, HBD 3, PSA 92.78, QED 0.32
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1
InChIKey: AOAIVWHJDSQHEK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 428.54, ALogP 4.14, HBA 4, HBD 2, PSA 70.25, QED 0.45
Compound (SMILES): CCC(=O)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccnc4)cc3[C@@H]21
InChIKey: YBNQBQOZJPQHHE-NQSCKRDGSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: PubChem BioAssay. MLPCN SirT-5 Measured in Biochemical System Using Imaging - 7044-01_Inhibitor_Dose_CherryPick_Activity_Set6.   (Class of assay: confirmatory) 
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.45, ALogP 2.57, HBA 4, HBD 2, PSA 65.46, QED 0.81