lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1)NCc1ccccn1
InChIKey: NEIYJWUOHWDBGR-IFPZXYOKSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PubChem BioAssay. Caspase 7 Counterscreen for Selectivity Fluorescent Measured in Cell-Based System Using Plate Reader - 7052-04_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 29740 nM (pChEMBL 4.53000020980835)
Descriptors: MW 494.59, ALogP 3.24, HBA 6, HBD 4, PSA 121.81, QED 0.47
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
InChIKey: XYFPWWZEPKGCCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell incubated for 2 hrs by LC/MS analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 4.22, HBA 7, HBD 1, PSA 99.16, QED 0.47
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1
InChIKey: OKCBYNTZIRANME-IAYPMUAMSA-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 717.91, ALogP 4.61, HBA 9, HBD 2, PSA 151.78, QED 0.31
Compound (SMILES): CCOc1ccc(-n2c(SCC(=O)Nc3cc(C)c(NC(=O)c4ccccc4)cc3OC)nnc2-c2cccs2)cc1
InChIKey: DJFJHODONZSSCL-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 > 69520 nM (pChEMBL 4.1579999923706055)
Descriptors: MW 599.74, ALogP 6.69, HBA 9, HBD 2, PSA 107.37, QED 0.16
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(n4nnnc24)-c2cc(F)ccc2CC32CCCC2)cc1.O=CO
InChIKey: CZIKJVWDITXBHE-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 = 1012 nM (pChEMBL 6)
Descriptors: MW 431.47, ALogP 3.52, HBA 7, HBD 0, PSA 74.31, QED 0.5
Compound (SMILES): C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)Oc2ncc(C3=CCCCC3)cc2C1=O
InChIKey: PUDXRUQDXIQXQP-UZINWLIJSA-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 491.63, ALogP 3.96, HBA 5, HBD 1, PSA 82.97, QED 0.63
Compound (SMILES): CC(C)Oc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2OC(F)(F)F)c1
InChIKey: OGUJLTSCHPIURC-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  1 nM (pChEMBL 9)
Descriptors: MW 458.44, ALogP 5.88, HBA 4, HBD 2, PSA 76.66, QED 0.46
Compound (SMILES): O=C(Nc1cc(N2CCNCC2)ncn1)c1ccccc1.O=CO
InChIKey: DUJRNNMBZLAVEN-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 283.33, ALogP 1.14, HBA 5, HBD 2, PSA 70.15, QED 0.88
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/N=C2\C=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1
InChIKey: PHBQIHQMSMVNCI-SLEBQGDGSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 508.62, ALogP 4.22, HBA 5, HBD 1, PSA 109.74, QED 0.55
Compound (SMILES): CN1C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)NCC(F)(F)F)CC[C@@H]21
InChIKey: FVXBGMBMLZPPSG-LKUPVBHCSA-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 = 47216 nM (pChEMBL 4.329999923706055)
Descriptors: MW 559.54, ALogP 3.08, HBA 6, HBD 2, PSA 114.04, QED 0.53
Compound (SMILES): CCOC(=O)CC(=O)c1ccccc1
InChIKey: GKKZMYDNDDMXSE-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at PqsR in Pseudomonas aeruginosa IPCD48 clinical isolate assessed as reduction in PQS level at 0.1 uM by LCMS/MS analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 192.21, ALogP 1.82, HBA 3, HBD 0, PSA 43.37, QED 0.41
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(NC(=O)c2ccc(OC)cc2)c1
InChIKey: WAWCICHDUSPILD-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  300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 390.44, ALogP 4.6, HBA 4, HBD 2, PSA 76.66, QED 0.62
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccccc3OC(F)(F)F)c2)c1
InChIKey: PKFCOUBPBLEJMZ-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  1050 nM (pChEMBL 5.979000091552734)
Descriptors: MW 414.38, ALogP 5.4, HBA 3, HBD 2, PSA 67.43, QED 0.59
Compound (SMILES): CCCN[C@H]1CCc2nc(N)sc2C1.Cl.Cl.O
InChIKey: APVQOOKHDZVJEX-QTPLPEIMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor assessed as inhibition constant
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 211.33, ALogP 1.58, HBA 4, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): Oc1ccc(CCNc2c3c(nc4ccccc24)CCCC3)cc1O
InChIKey: OFLOLCWSTYMAGI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE assessed as dissociation constant for enzyme-inhibitor complex using butyrylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 334.42, ALogP 4.18, HBA 4, HBD 3, PSA 65.38, QED 0.63
Compound (SMILES): CCc1cc(CNC(=O)c2ccc(OC)c(OCCN3CCCCC3)c2)on1.O=C(O)C(F)(F)F
InChIKey: CNWNLYCFERQEQO-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PubChem BioAssay. Discovery and structure-activity relationship of a novel choline transporter inhibitor.   (Class of assay: confirmatory) 
Measurement: IC50  5910 nM (pChEMBL 5.228000164031982)
Descriptors: MW 387.48, ALogP 3.04, HBA 6, HBD 1, PSA 76.83, QED 0.71
Compound (SMILES): CCOc1ccccc1NC(=O)c1cccc(C(=O)NC2CCCC2)c1
InChIKey: OTMDZCAOBIONKX-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  342 nM (pChEMBL 6.466000080108643)
Descriptors: MW 352.43, ALogP 4.01, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CCOc1ccc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)cc1
InChIKey: VMIJBBHLQPJHCD-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  70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 352.43, ALogP 4.47, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIKey: BECPFMWIRDOQII-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 377.48, ALogP 4.04, HBA 5, HBD 0, PSA 65.07, QED 0.7
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)c1
InChIKey: YWKNNNXOUBDFSM-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  143 nM (pChEMBL 6.84499979019165)
Descriptors: MW 320.35, ALogP 4.09, HBA 3, HBD 2, PSA 71.34, QED 0.76
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2cccs2)c1)c1ccccc1
InChIKey: MKNLGOXDUQNBOV-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  29 nM (pChEMBL 7.538000106811523)
Descriptors: MW 322.39, ALogP 4.25, HBA 3, HBD 2, PSA 58.2, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CC3CCCC(C2)N3CC(=O)Nc2ccc(F)cc2)cc(OC)c1OC
InChIKey: ZZVJXULAXIUEGR-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 485.56, ALogP 3.61, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): O=C(Nc1cccc(NC(=O)c2ccccc2Cl)c1)c1ccccc1
InChIKey: LTRMIKXEDSCQIZ-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  33430 nM (pChEMBL 4.47599983215332)
Descriptors: MW 350.81, ALogP 4.84, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): FC(F)(F)c1ccccc1-c1nc(NCc2ccc(C3CCCCC3)cc2)c2ccccc2n1
InChIKey: SUWHVEKITUQXAD-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 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 461.53, ALogP 7.98, HBA 3, HBD 1, PSA 37.81, QED 0.33
Compound (SMILES): COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
InChIKey: ABRYDOSFOASSTA-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 443.57, ALogP 2.93, HBA 6, HBD 3, PSA 95.15, QED 0.35
Compound (SMILES): CC(C)c1ccccc1-c1nc2c(c(NCc3ccc(-c4cccnc4)cc3)n1)CCNC2
InChIKey: KPYLMDNPJCIDHC-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 435.58, ALogP 5.59, HBA 5, HBD 2, PSA 62.73, QED 0.41
Compound (SMILES): CCNC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1
InChIKey: BQAMLJHOSSGZJY-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human PDI expressed in Escherichia coli assessed as reduction in enzyme-mediated bovine insulin aggregation after 30 mins by turbidimetric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 416.95, ALogP 4.23, HBA 4, HBD 2, PSA 61.8, QED 0.68
Compound (SMILES): O=C1C(=O)N(CCOc2ccc(C(F)(F)F)cc2)c2ccc(OC(F)(F)F)cc21
InChIKey: KQQVBMZVWJTEFB-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  360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 419.28, ALogP 4.21, HBA 4, HBD 0, PSA 55.84, QED 0.54
Compound (SMILES): CS(=O)(=O)N1c2ccccc2CCC1C(=O)Nc1cccnc1.O=C(O)C(F)(F)F
InChIKey: AGAUHTHTRFGUCL-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  3619 nM (pChEMBL 5.440999984741211)
Descriptors: MW 331.4, ALogP 1.8, HBA 4, HBD 1, PSA 79.37, QED 0.93
Compound (SMILES): Cc1ccc(N2CCC(CNc3nc(-c4ccccc4C(C)C)ncc3C)CC2)cn1
InChIKey: JMABKMRDRXPQFY-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.59, ALogP 5.61, HBA 5, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccc(-c3cccnc3)cc2)c2occc2n1
InChIKey: CTWJXIOHGJUZQD-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 6.69, HBA 5, HBD 1, PSA 63.84, QED 0.33
Compound (SMILES): COc1ccc(C#Cc2ccc(C(=O)N3CCC(=O)C(C)(C)C3)cc2)cc1
InChIKey: WCVUVEPEELYXDJ-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 Galpha15 Calcium Potency).   (Class of assay: confirmatory) 
Measurement: IC50  3131.78 nM (pChEMBL 5.504000186920166)
Descriptors: MW 361.44, ALogP 3.54, HBA 3, HBD 0, PSA 46.61, QED 0.77
Compound (SMILES): O=C(c1cccs1)C1CCN(c2ncnc3sccc23)CC1
InChIKey: FDHVWDYMZSGXQN-UHFFFAOYSA-N
Target: Tegument protein VP16 (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P06492
Assay: PubChem BioAssay. Counterscreen for inhibitors of COUP-TFII (NR2F2): Luminescence-based cell-based high throughput dose response assay to identify inhibitors of the Herpes Virus Virion Protein 16 (VP16).   (Class of assay: confirmatory) 
Measurement: IC50 > 85389 nM (pChEMBL 4.068999767303467)
Descriptors: MW 329.45, ALogP 3.85, HBA 6, HBD 0, PSA 46.09, QED 0.68
Compound (SMILES): C=CCOc1ccc(CN2CCC(CCOc3ccccc3)(C(=O)NC3CCCC3)CC2)cc1Cl
InChIKey: BZXUTNHSHXNATD-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: PubChem BioAssay. Turbidometric Biochemical Primary HTS to identify inhibitors of Protein Disulfide Isomerase Measured in Biochemical System Using Plate Reader - 2137-01_Inhibitor_Dose_DryPowder_Activity_Set2.   (Class of assay: confirmatory) 
Measurement: AC50  30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.08, ALogP 6.01, HBA 4, HBD 1, PSA 50.8, QED 0.39
Compound (SMILES): CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O
InChIKey: QOFQTBTZCJVITI-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 = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 371.83, ALogP 1.62, HBA 6, HBD 1, PSA 96.44, QED 0.81
Compound (SMILES): CCCCC(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1
InChIKey: LDQQYFFVNKJSHO-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  172 nM (pChEMBL 6.763999938964844)
Descriptors: MW 395.55, ALogP 3.97, HBA 5, HBD 1, PSA 79.37, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)c2ccccc2)cc(N2CCCCC2)n1
InChIKey: ZBMLSCDZTVALBG-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 3.03, HBA 4, HBD 1, PSA 58.12, QED 0.95
Compound (SMILES): CCC(CC)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1
InChIKey: YKNITTNJEATJKT-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  334 nM (pChEMBL 6.47599983215332)
Descriptors: MW 423.56, ALogP 3.21, HBA 6, HBD 1, PSA 88.6, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N(Cc2cccc(C(F)(F)F)c2)C(NCc2ccc3c(c2)OCO3)=NC1c1ccc(F)cc1
InChIKey: LGKYJECCBHCOIR-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 555.53, ALogP 5.72, HBA 7, HBD 1, PSA 72.39, QED 0.31
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)C(=O)Nc1cc(F)ccc1F
InChIKey: RSLDQNPUEWIABH-AARMAHPWSA-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 585.67, ALogP 5.07, HBA 5, HBD 2, PSA 99.18, QED 0.38
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(-c2csc(NC(=O)C(C)C)n2)cc1
InChIKey: VEXWBAPRZKJOBS-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  281 nM (pChEMBL 6.551000118255615)
Descriptors: MW 381.52, ALogP 3.44, HBA 5, HBD 1, PSA 79.37, QED 0.8
Compound (SMILES): Fc1ccc(-c2csc(-c3cccnc3)n2)cc1
InChIKey: NSLUPIZRFHVORD-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 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.31, ALogP 4.01, HBA 3, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(=Nc1ccc(Cl)cc1N)c1c(O)cc(C)oc1=O
InChIKey: IXSQQLXHDWOVBS-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 > 67595 nM (pChEMBL 4.170000076293945)
Descriptors: MW 292.72, ALogP 3.03, HBA 5, HBD 2, PSA 88.82, QED 0.66
Compound (SMILES): Cl.Fc1ccc(COc2ccc(CNC3CCCC3)cc2Cl)cc1
InChIKey: MFCXKSPJFXNCPV-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 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 333.83, ALogP 5.09, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CN(C)CCc1c[nH]c2ccccc12.O=C(O)/C=C/C(=O)O
InChIKey: OHMVTPSXVQQKPA-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human recombinant 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by spectrophotometric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 188.27, ALogP 2.27, HBA 1, HBD 1, PSA 19.03, QED 0.78
Compound (SMILES): O=C(C1CCN(c2ncccc2F)CC1)N(CC1CC1)c1ccc(Cl)cc1
InChIKey: SWNYHKUQQXBZKT-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  18972 nM (pChEMBL 4.7220001220703125)
Descriptors: MW 387.89, ALogP 4.53, HBA 3, HBD 0, PSA 36.44, QED 0.76
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccccn2)cc1
InChIKey: SOVWUBCNAVMQMS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Enzyme Assay and NMN Detection: NAMPT reaction was performed in 50 mM HEPES, pH 7.5, containing 5 mM MgCl2, 0.1% Prionex, 0.005% Tween 20, and 1 mM TCEP at room temperature in Greiner 384-well black polypropylene plates. The concentration of substrates and enzymes in the final assay were as follows: ATP (120 uM), nicotinamide (5 uM), phosphoribosylpyrophosphate (6.25 uM), NAMPT enzyme (16 nM), pyrophosphatase (0.04 U/ml) in the final reaction volume 6 uL. Following 2 h incubation the reaction was stopped by addition 2.5 ul 20% acetophenone in dimethyl sulfoxide (DMSO) and 2.5 ul 2 MKOH. Plates were centrifuges and added with 10.5 ul 88% formic acid. The fluorescence (ex380/em460) was measured following another short incubation and 30 min incubation. The increased concentration of NMN was determined from a calibration curve obtained at the time of experiment.
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 2.58, HBA 4, HBD 2, PSA 80.32, QED 0.83
Compound (SMILES): CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIKey: ALIVXCSEERJYHU-UHFFFAOYSA-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 330.36, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
InChIKey: SGXXNSQHWDMGGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: DRUGMATRIX: Acetylcholinesterase enzyme inhibition (substrate: acetylthiocholine)
Measurement: IC50 = 5614.6 nM (pChEMBL 5.25)
Descriptors: MW 331.47, ALogP 1.32, HBA 8, HBD 2, PSA 83.33, QED 0.38
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](N)Cc2ccc(OP(=O)(O)O)c(N)c2)CCCCC1)C(N)=O
InChIKey: YJYFCZXVXPEVDA-KBPBESRZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of binding to p56 Lck tyrosine kinase SH2 domain
Measurement: IC50 = 6.24 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.48, ALogP -1.73, HBA 8, HBD 8, PSA 263.18, QED 0.12
Compound (SMILES): CC(C)C[C@@H](CNCc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: GBNUYVVEBXLPPJ-MQDBWYGVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 758.02, ALogP 5.45, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human plasma renin
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cccc(CN=C(N)N)c1.O=[N+]([O-])O
InChIKey: OEIOMJNLDXFOPW-QXEVXZKWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Compound was tested for inhibition of human plasma renin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 833.05, ALogP 2.48, HBA 9, HBD 9, PSA 268.04, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QKZJVHBDROYZOJ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 745.92, ALogP 2.47, HBA 8, HBD 7, PSA 217.63, QED 0.09
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)COc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GPRUYLDATGQOHQ-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 739.87, ALogP 1.74, HBA 8, HBD 7, PSA 217.63, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HMWSVKCISNXDGB-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 801, ALogP 2.13, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ABLQBUBJQGDTTI-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 853.03, ALogP 2.8, HBA 9, HBD 8, PSA 246.73, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NKFOIGBFTVJTDL-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 794.95, ALogP 1.41, HBA 8, HBD 8, PSA 237.5, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NWUZVLDOGPFCBW-LBBUGJAGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 760.94, ALogP 1.21, HBA 8, HBD 8, PSA 237.5, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MRSMUOFUWSAJTO-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 845.06, ALogP 3.13, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WHSFNOLLOMZGRJ-BGBFCPIGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 859.08, ALogP 3.52, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AGSXLSIXECZYEP-JPRYDEJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 831.03, ALogP 2.74, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: MMLBWVFGQOTFET-RMLCQDLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 719.89, ALogP -1.55, HBA 8, HBD 9, PSA 299.32, QED 0.04
Compound (SMILES): N=C(N)NCCCCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HZRZSSCBJUXEJR-OXODEJSPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 844.46, ALogP 0.92, HBA 8, HBD 10, PSA 296.82, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: XGPDZNXHEQJDTK-RMPBONJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 748.29, ALogP -1.63, HBA 8, HBD 9, PSA 299.32, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: HINHHXIQNCLTAZ-DRCLDXGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki = 2555 nM (pChEMBL 5.590000152587891)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: IRLHKDZNBJDLOJ-DRCLDXGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 900.53, ALogP -0.57, HBA 9, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(N)=O)N2C1=O
InChIKey: QTSHESPTWSXGCM-BDHVOXNPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 563.7, ALogP -0.09, HBA 6, HBD 6, PSA 205.82, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@@H]2SC[C@@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)NC(Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: TVMPRXGFXMXJRH-KGDWVMNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 904.54, ALogP -1.05, HBA 10, HBD 10, PSA 337.7, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1CC[C@H]2CCC[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@H](Cc3ccc(Cl)cc3)C(N)=O)N2C1=O
InChIKey: QENIEEMXDBPEDO-DRCLDXGDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against human Opioid receptor mu 1 (hMOR) was determined using [3H]diprenorphine in vitro transfected to COS-1 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 901.51, ALogP -0.17, HBA 9, HBD 10, PSA 328.42, QED 0.04
Compound (SMILES): CO[C@@H]1[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O[C@H]1n1cnc2c(N)ncnc21
InChIKey: WEJBMWNYMQAWBL-IOSLPCCCSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 441.23, ALogP -1.09, HBA 11, HBD 5, PSA 221.6, QED 0.32
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCS
InChIKey: JAGCZEPMUYZZHY-DRCCLKDXSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: Antagonist activity at P2Y1 receptor measured as capacity to inhibit 50% of phospholipase C stimulation elicited by 10 nM 2-MeSATP
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 767.54, ALogP -1.67, HBA 18, HBD 10, PSA 346.56, QED 0.06
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: QXYSJPMGIVOYKS-NSOVKSMOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Effective concentration required against gastrin releasing peptide receptor (GRP-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 588.11, ALogP 3.2, HBA 4, HBD 5, PSA 146.18, QED 0.15
Compound (SMILES): NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChIKey: BCRZWUKUZGBBLX-NSOVKSMOSA-N
Target: Gastrin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30550
Assay: Effective concentration required against gastrin releasing peptide receptor (GRP-R) in CHO cells by using FLIPR assay
Measurement: EC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 553.66, ALogP 2.55, HBA 4, HBD 5, PSA 146.18, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YFWWSZURMBTMQS-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 825.96, ALogP 3.18, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWFKOOBKNGWZGH-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 860.41, ALogP 3.83, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1cccc(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: VGKATEMPSNLDEL-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 841.96, ALogP 2.89, HBA 9, HBD 9, PSA 271.14, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1cccc(OS(=O)(=O)O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IQPFMMXTTZBLAA-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 922.03, ALogP 2.36, HBA 11, HBD 9, PSA 314.51, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: FUBPBFBYOBHFAM-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1cccc(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: TXWDJHFQXJRULD-FQOQAYMLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XHMJEVYIUSBWQP-TVHBRSDUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 839.95, ALogP 2.97, HBA 9, HBD 9, PSA 271.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HISBBQBOZDPJJS-WNDXWUHUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 823.95, ALogP 3.26, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): COc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: AJVLLGWDFJYUDZ-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 855.99, ALogP 3.19, HBA 9, HBD 8, PSA 260.14, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: CTFIFDUMDISFNQ-BBACVFHCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 827.94, ALogP 2.5, HBA 9, HBD 9, PSA 271.14, QED 0.06
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)c(OC)c1
InChIKey: HXFGVEATFYUEFN-GKYJSIIFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 884, ALogP 3.28, HBA 10, HBD 8, PSA 269.37, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ATJIPXCJJLCTNJ-CUPIEXAXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 857.96, ALogP 2.59, HBA 10, HBD 10, PSA 291.37, QED 0.04
Compound (SMILES): Cc1ccc(CCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: VYYATNLXPUPPID-BQYLNSIHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 839.99, ALogP 3.49, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQJIQTNWNDWKGM-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 893.96, ALogP 4.2, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)CCc1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WIOLZBJHNBDQLE-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 843.95, ALogP 3.32, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1OC
InChIKey: OMBMAJUHTNLCKP-RNVWWRIPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 884, ALogP 3.28, HBA 10, HBD 8, PSA 269.37, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)cc1Cl)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MAOQKQHUYPZBNR-ZMQUUFOHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 892.84, ALogP 4.57, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFKVCYCVSZPFPC-ZMQUUFOHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 892.84, ALogP 4.57, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BXTKXZUUFDISLZ-XDSWIXQKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 855.95, ALogP 2.67, HBA 10, HBD 10, PSA 291.37, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: QDPAGJFIFTZCCI-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 891.95, ALogP 4.28, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(F)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWORBJFJIAKQQQ-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 841.94, ALogP 3.4, HBA 8, HBD 8, PSA 250.91, QED 0.05
Compound (SMILES): COc1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: AKIICXBOQMFQJH-ZOPRMEKGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 853.97, ALogP 3.27, HBA 9, HBD 8, PSA 260.14, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: UKLZAJOTYDMUGN-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 858.39, ALogP 3.91, HBA 8, HBD 8, PSA 250.91, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NQIRBLCAICHGDL-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 868.94, ALogP 3.17, HBA 10, HBD 8, PSA 294.05, QED 0.02
Compound (SMILES): CN(C)c1ccc(/C=C\C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1
InChIKey: SFZHEZBBFWRDMN-ZNIVNXLTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 867.02, ALogP 3.33, HBA 9, HBD 8, PSA 254.15, QED 0.04
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)/C=C\c1ccc(Br)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUSDGUAJGAQFKJ-HQJAZGTDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of specific binding of [125I]BH-CCK-8 in guinea pig cortex
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 902.84, ALogP 4.02, HBA 8, HBD 8, PSA 250.91, QED 0.04