lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccccc1C(=O)O
InChIKey: ZCYXMVBVGDGXKN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 574.51, ALogP 5.42, HBA 4, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)CCC(=O)OC)cc1
InChIKey: WRJKULUFWRQKHT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 279.29, ALogP 1.75, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-BBMPLOMVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCc2ccccc2C1
InChIKey: IPMHDUBMOPQXIZ-XLTVJXRZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 685.65, ALogP 4.99, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCCc2ccccc21
InChIKey: KIKOMYCCRMDKJS-CPRJBALCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 685.65, ALogP 5.38, HBA 5, HBD 3, PSA 136.12, QED 0.29
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1ccc2c(c1)CCC2
InChIKey: DTJLPMZMBHNVNY-XLTVJXRZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 685.65, ALogP 5.53, HBA 5, HBD 4, PSA 144.91, QED 0.23
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N(CCc1ccc(Cl)cc1)CC(=O)O
InChIKey: LZZPPPZINPSHEI-YQRDHOFASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity against CCK-B receptor
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 592.14, ALogP 5.83, HBA 4, HBD 3, PSA 111.73, QED 0.27
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCc3cccnc3)n2)cc1
InChIKey: LVNVVXZYJCSUOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibitory activity against spleen tyrosine kinase (SYK)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OXPFQDPMHQMMAD-BHVANESWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 658.8, ALogP 5.83, HBA 6, HBD 3, PSA 115.37, QED 0.18
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PMGJGWUEROWQJW-LHEWISCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 672.83, ALogP 5.76, HBA 6, HBD 3, PSA 115.37, QED 0.17
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: TWFDBVKIWAXYPQ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 672.83, ALogP 5.9, HBA 6, HBD 3, PSA 115.37, QED 0.16
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: IYPQGGAZCDEUJO-PLYLYKGUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 641.6, ALogP 5.69, HBA 4, HBD 3, PSA 122.81, QED 0.26
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: FJCZHMXAGBYXHJ-QGZVFWFLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [3H](N-methyl-N-leucine)-CCK-8 to Cholecystokinin type B receptor of guinea pig brain cortex
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 441.36, ALogP 4.14, HBA 3, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)N1CCc2ccccc21
InChIKey: BVZIFGVXDOEXHU-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 671.62, ALogP 4.99, HBA 5, HBD 3, PSA 136.12, QED 0.31
Compound (SMILES): O=C(O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2ccccc12
InChIKey: AHQATBOIVCZNNN-XIJSCUBXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 681.62, ALogP 5.81, HBA 5, HBD 4, PSA 144.91, QED 0.2
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LQIBGFAXEBHGIC-JBJZNJHGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 13.17 nM (pChEMBL 7.880000114440918)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: XQOMHPQXEDJCGI-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 1046.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: HMXVKJKGTQRUOL-JDBXKHNRSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 1.84 nM (pChEMBL 8.729999542236328)
Descriptors: MW 1046.29
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N[C@H]1OC(=O)c1ccccc1)OCc1ccccc1
InChIKey: HFXHAUDVMVAJNA-FBLLAGFSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.51, ALogP 2.32, HBA 6, HBD 3, PSA 122.83, QED 0.31
Compound (SMILES): Nc1nc(N)c2c3c(oc2n1)CN(Cc1ccccc1)CC3
InChIKey: LBCNVSANQLBTPU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of Dihydrofolate reductase of rat liver
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.35, ALogP 1.95, HBA 6, HBD 2, PSA 94.2, QED 0.75
Compound (SMILES): CC(C)NCC(O)c1ccc(Cl)c(Cl)c1
InChIKey: VKMGSWIFEHZQRS-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28044
Assay: Binding affinity against beta-2-adrenergic receptor in bovine lung
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 248.15, ALogP 3.02, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-JJKGTWHISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity against CCK-B receptor
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): CNCCc1ccc(O)c(O)c1
InChIKey: NGKZFDYBISXGGS-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 167.21, ALogP 0.86, HBA 3, HBD 3, PSA 52.49, QED 0.59
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1CC[C@H](Oc2ccc(Cl)cc2Cl)C[C@@H]1C(=O)O
InChIKey: IDKSGHOHJZZRDZ-MYJMFBNBSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Binding affinity against CCK-A receptor in guinea pig pancreatic membranes
Measurement: Ki = 3723 nM (pChEMBL 5.429999828338623)
Descriptors: MW 668.62, ALogP 6.85, HBA 5, HBD 3, PSA 120.96, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](CC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: GCKJLORRSPKGPL-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1NC(=O)[C@H]1NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: YYTYMENWZQHVGX-CKOJHNACSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human Cathepsin L
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 515.57, ALogP 2.64, HBA 6, HBD 3, PSA 122.83, QED 0.27
Compound (SMILES): O=C(O)CCC(Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: PJONSQNKGZRMKM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 616.59, ALogP 5.65, HBA 4, HBD 3, PSA 115.81, QED 0.29
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: DFVJFZOOMUFFGW-PMCHYTPCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): O=C(O)C[C@@H](Cc1ccccc1)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: DFVJFZOOMUFFGW-DCWQJPKNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(CCc1ccccc1)C(=O)O
InChIKey: DUAIOZPFMYOJPV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 602.56, ALogP 5.26, HBA 4, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CC(=O)NCCSCc3csc(N=C(N)N)n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: IXKLVQSHOHLDCH-NDEPHWFRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 655.81, ALogP 3.6, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QQNDAJPOISGIAK-MBMZGMDYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: KABZRBRZZFAAPS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 785.99, ALogP 6.57, HBA 7, HBD 4, PSA 144.47, QED 0.08
Compound (SMILES): Nc1c2c(nc3ccccc13)N(c1ccccc1)CC2
InChIKey: IBYGZZKGKLQRQF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 261.33, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PUMVZQPDPMFSFN-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 685.84, ALogP 3.75, HBA 9, HBD 5, PSA 189.42, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: YHFQPSCSFUPBHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 770.94, ALogP 3.64, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: ZDIJKBDHDJOKNO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 756.92, ALogP 3.25, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCSCc4csc(N=C(N)N)n4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: SQOFWEYFVZRPBW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 742.89, ALogP 2.86, HBA 10, HBD 6, PSA 218.52, QED 0.06
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)O
InChIKey: JBOZISILCXWMLQ-MBYKYYSPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibitory activity against CCK-B receptor
Measurement: IC50 = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 630.7, ALogP 5.06, HBA 7, HBD 3, PSA 164.1, QED 0.22
Compound (SMILES): N[C@H](C(=O)O)c1cc(O)no1
InChIKey: IRJCBFDCFXCWGO-BYPYZUCNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 158.11, ALogP -0.54, HBA 5, HBD 3, PSA 109.58, QED 0.53
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OSTNHMODDQIWKV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 757.94, ALogP 5.79, HBA 7, HBD 4, PSA 144.47, QED 0.11
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: OXSCWQUFMCTAJL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 743.91, ALogP 5.4, HBA 7, HBD 4, PSA 144.47, QED 0.12
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: GZOVEPYOCJWRFC-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist potency against cloned Metabotropic glutamate receptor 2 agonist
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 159.14, ALogP -0.88, HBA 3, HBD 3, PSA 100.62, QED 0.5
Compound (SMILES): N[C@H](C(=O)O)C1[C@@H](C(=O)O)[C@@H]1C(=O)O
InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Binding affinity at Metabotropic glutamate receptor 2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 203.15, ALogP -1.57, HBA 4, HBD 4, PSA 137.92, QED 0.43
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QQNDAJPOISGIAK-QXPUDEPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)NCc1ccccc1
InChIKey: GOPLWRKNGPQCBK-AVJYQCBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 659.61, ALogP 4.72, HBA 5, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): N[C@@H](COP(=O)(O)O)C(=O)O
InChIKey: BZQFBWGGLXLEPQ-REOHCLBHSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Concentration for half maximal activation of metabotropic glutamate mGluR4a in human
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 185.07, ALogP -1.49, HBA 4, HBD 4, PSA 130.08, QED 0.39
Compound (SMILES): Nc1c2c(nc3ccccc13)N(C1CCCCC1)CC2
InChIKey: IVZOSCLDRXLTLK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 267.38, ALogP 3.51, HBA 3, HBD 1, PSA 42.15, QED 0.86
Compound (SMILES): CN(C(=O)[C@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1cccc2ccccc12
InChIKey: FLNLFYXXUZEJAA-UFXYQILXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 709.67, ALogP 6.22, HBA 5, HBD 3, PSA 136.12, QED 0.2
Compound (SMILES): O=C(O)CC[C@@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1ccc2ccccc2c1
InChIKey: NWWZTXLKVDCJHV-IDCGIGBZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCCSCc3csc(N=C(N)N)n3)C2=O)c1
InChIKey: TYYIQPKNUREZGD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 655.81, ALogP 3.74, HBA 8, HBD 5, PSA 180.19, QED 0.09
Compound (SMILES): CCCc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: WKOXDPCSUWAONV-BVRKHOPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 501.62, ALogP 6.02, HBA 6, HBD 2, PSA 79.23, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)NCC(=O)NCCCOc3cccc(CN4CCCCC4)c3)C2=O)c1
InChIKey: DNEJEXULMUZLAR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 729.88, ALogP 5.01, HBA 7, HBD 4, PSA 144.47, QED 0.13
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZSXUVEXBPOPHIR-SSYAZFEXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 627.57, ALogP 5.35, HBA 4, HBD 4, PSA 131.6, QED 0.24
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)[C@H](Cc1ccccc1)C(=O)O
InChIKey: VSFBBOFLBYHSKG-FXDYGKIASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 602.56, ALogP 5.21, HBA 4, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2cc3ncccc3c(NCCCCN)n2)cc1
InChIKey: SBGMPUIVPOGTGN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Binding affinity to human TXK
Measurement: Kd = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 335.46, ALogP 3.51, HBA 5, HBD 2, PSA 67.07, QED 0.65
Compound (SMILES): C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIKey: DFKDOZMCHOGOBR-NCSQYGPNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat liver squalene synthase(SQS)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 690.74, ALogP 2.88, HBA 11, HBD 5, PSA 223.42, QED 0.09
Compound (SMILES): Cc1cc(O)cc2c1C(=O)[C@@H](c1ccc(O)cc1)[C@@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: AHXXHWFYNAUTSS-XRKRLSELSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 473.57, ALogP 5.37, HBA 6, HBD 2, PSA 79.23, QED 0.5
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)CP(=O)(O)CSc1ccc2ccccc2n1
InChIKey: WATNMHGSJFUVDX-JOMNFKBKSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 636.8, ALogP 7.12, HBA 5, HBD 4, PSA 124.18, QED 0.06
Compound (SMILES): COC(=O)[C@@H](CNC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: USVRHAGCOAUNPO-IWFCCWKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 610.57, ALogP 1.89, HBA 12, HBD 2, PSA 189.7, QED 0.2
Compound (SMILES): COC(=O)[C@@H](COC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1)NC(=O)/C=C/c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIKey: DYNBPLCSQQIQFD-IWFCCWKRSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase by radiolabeled oligonucleotide-based assay integration
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 611.56, ALogP 2.32, HBA 13, HBD 1, PSA 186.9, QED 0.21
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: YYARFNQRUXJMEB-ICTGKNHMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 14.25 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: LJUHWXKBOZQLDN-ICTGKNHMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 120.4 nM (pChEMBL 6.920000076293945)
Descriptors: MW 1062.29
Compound (SMILES): N[C@@]1(C(=O)O)CC[C@@H](C(=O)O)C1
InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonistic activity evaluated in CHO(Chinese hamster ovary) cells expressing chimeric mGluR3/1a receptor
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 173.17, ALogP -0.35, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: JZKZMHQMKLJMGG-TZIWHRDSSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 348.35, ALogP 3.9, HBA 5, HBD 3, PSA 86.99, QED 0.65
Compound (SMILES): CC(C)[C@@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: OOVBKUSHJKIKBY-ILBGXUMGSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 409.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1(C)c1ccccc1
InChIKey: ONOMQMPECIEGFS-JQIJEIRASA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27732
Assay: Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 315.37, ALogP 3.28, HBA 5, HBD 1, PSA 68.12, QED 0.69
Compound (SMILES): O/N=C1\c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccc(O)cc1
InChIKey: PABHZRMPKXHYHB-MCITUVFDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 474.56, ALogP 5.06, HBA 7, HBD 3, PSA 94.75, QED 0.34
Compound (SMILES): O=C(CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)Nc1cccc2ccccc12
InChIKey: JLRFGTLIJKKOHD-ZSXSBBPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 695.64, ALogP 6.2, HBA 5, HBD 4, PSA 144.91, QED 0.18
Compound (SMILES): CN(Cc1ccccc1)C(=O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: KWHPSBAKIHLJHM-CPRJBALCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 673.64, ALogP 5.06, HBA 5, HBD 3, PSA 136.12, QED 0.27
Compound (SMILES): O=C(C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O)Nc1cccc2ccccc12
InChIKey: CJCJUHIKMMSLOK-XIJSCUBXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 681.62, ALogP 5.81, HBA 5, HBD 4, PSA 144.91, QED 0.2
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N(C)[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: DNHHFQHMGNZUOW-ARBHAYAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 26.17 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1062.29
Compound (SMILES): CC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O)C(=O)O
InChIKey: KSSHTSOSCFKFRS-VJBWXMMDSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: Ki = 3225 nM (pChEMBL 5.489999771118164)
Descriptors: MW 484.64, ALogP 3.23, HBA 5, HBD 4, PSA 112.46, QED 0.46
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIKey: AETJFEZDSLASSU-XTEPFMGCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 1947 nM (pChEMBL 5.710000038146973)
Descriptors: MW 459.54, ALogP 5.06, HBA 6, HBD 2, PSA 79.23, QED 0.54
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)CSc1ccc2ccccc2n1)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: UDNLRUDZHBXCON-OFSOJUDTSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 634.78, ALogP 6.59, HBA 6, HBD 3, PSA 113.32, QED 0.14
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](N(C)C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: MRUDPTFRARWCOJ-UWSKEZGXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 8.96 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1062.29
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZYZIUEVCVLJYFN-ACHDUQACSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1046.29
Compound (SMILES): CC(C)C[C@H](CS)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: YKHOQKKUOWOUDP-CTNGQTDRSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of Matrix metalloprotease-7
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 429.63, ALogP 3.95, HBA 4, HBD 3, PSA 63.13, QED 0.63
Compound (SMILES): CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: OONXADPQRATYFL-GCJKJVERSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 458.6, ALogP 3.45, HBA 4, HBD 5, PSA 123.32, QED 0.17
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1C)C(N)=O
InChIKey: BJGMUCNXLCWWGI-ARBHAYAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 1062.29
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N1)C(N)=O
InChIKey: NGISEDHBPLFVJG-ARBHAYAYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity was determined on cloned human somatostatin receptor-1 (hsst2)
Measurement: Kd = 61.35 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1062.29
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: IZYWROOEWSDARX-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human neutrophil gelatinase, matrix metalloprotease-2
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.59, ALogP 2.87, HBA 5, HBD 3, PSA 103.67, QED 0.34
Compound (SMILES): CN(Cc1ccccc1)C(=O)C[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: AZJJYLZQEJYCFL-GEVKEYJPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 659.61, ALogP 4.67, HBA 5, HBD 3, PSA 136.12, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H]1S(=O)(=O)C(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: VUPHLEZDJPQNQD-KHMBHJAXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of human plasma renin at PH 7.4
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.87, ALogP 4.49, HBA 6, HBD 4, PSA 132.8, QED 0.22
Compound (SMILES): CC(N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in HEK293 cells assessed as increase in calcium mobilization by FLIPR assay
Measurement: EC50 = 107.1 nM (pChEMBL 6.96999979019165)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): O=C1c2ccc(O)cc2O[C@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccccc1
InChIKey: INQOTYZWBQTUMF-IXCJQBJRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.54, ALogP 5.36, HBA 5, HBD 1, PSA 59, QED 0.56
Compound (SMILES): CN(CC(=O)O)C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: QFWDWGKMJFQQKU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 512.43, ALogP 3.6, HBA 4, HBD 2, PSA 107.02, QED 0.55
Compound (SMILES): COc1cc(CC(C)N)cc(OC)c1OC
InChIKey: WGTASENVNYJZBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 5710 nM (pChEMBL 5.239999771118164)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1cccc(OC)c1CC(C)N
InChIKey: OHGNLLDQBKOWJW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]mesulergine from A9 cells stably expressing rat 5-hydroxytryptamine 2C receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccc(C(=O)O)cc1
InChIKey: XRYLVHBLLFPJHV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 1083 nM (pChEMBL 5.960000038146973)
Descriptors: MW 574.5, ALogP 5.42, HBA 4, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): CC(C)[C@H]1C(=O)c2ccc(O)cc2O[C@@H]1c1ccc(OCCN2CCCCC2)cc1
InChIKey: OOVBKUSHJKIKBY-UKILVPOCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity against human estrogen receptor beta (ER beta) in competitive binding assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.53, ALogP 4.85, HBA 5, HBD 1, PSA 59, QED 0.74
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: PJFKIFQLCRIBRM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 816.02, ALogP 6.58, HBA 8, HBD 4, PSA 153.7, QED 0.08
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: BUPULZSGJRTAJI-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 787.96, ALogP 5.8, HBA 8, HBD 4, PSA 153.7, QED 0.1
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: HTOJUIVQXWRKOG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 773.93, ALogP 5.41, HBA 8, HBD 4, PSA 153.7, QED 0.11
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1cccc(C(=O)O)c1
InChIKey: OJFORVQXYJQISL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1ccc(C(=O)O)cc1
InChIKey: DZZCNFRSQJZKRR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): CC(C)NCC(O)c1cc(O)cc(O)c1
InChIKey: LMOINURANNBYCM-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 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): CNCC(O)c1ccc(O)cc1
InChIKey: YRCWQPVGYLYSOX-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 167.21, ALogP 0.64, HBA 3, HBD 3, PSA 52.49, QED 0.62
Compound (SMILES): CCCCC(NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)O
InChIKey: FMTBEYAUNVFWLZ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 554.52, ALogP 4.81, HBA 4, HBD 3, PSA 115.81, QED 0.36
Compound (SMILES): O=C(O)CCNC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1
InChIKey: UGYJMHLSEXFRHE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 512.43, ALogP 3.65, HBA 4, HBD 3, PSA 115.81, QED 0.47
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)Nc1ccccc1C(=O)O
InChIKey: VKYBCBMSAYASIX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 560.48, ALogP 5.39, HBA 4, HBD 3, PSA 115.81, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3cccc(OCC(=O)NCC(=O)NCCCOc4cccc(CN5CCCCC5)c4)c3)c3ccccc3N(C)C2=O)c1
InChIKey: KBPBCEDQPUACDU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Inhibitory activity against Cholecystokinin type B receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 759.91, ALogP 5.02, HBA 8, HBD 4, PSA 153.7, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)O)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O
InChIKey: AKWKBACKRMYPRV-NQIIRXRSSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 441.57, ALogP 3.5, HBA 4, HBD 3, PSA 100.43, QED 0.64
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)N[C@H](Cc1ccccc1)C(=O)O
InChIKey: BIFUXSNCFINSQX-WUBHUQEYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 588.53, ALogP 4.87, HBA 4, HBD 3, PSA 115.81, QED 0.37
Compound (SMILES): CN(C(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(Cc1ccccc1)C(=O)O
InChIKey: VSFBBOFLBYHSKG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 602.56, ALogP 5.21, HBA 4, HBD 2, PSA 107.02, QED 0.39
Compound (SMILES): O=C(CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: PIYDYCRLWMMAED-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 604.53, ALogP 4.57, HBA 5, HBD 4, PSA 136.04, QED 0.31
Compound (SMILES): COc1cc(OC)c(CC(C)N)c(OC)c1
InChIKey: DDGNOUVDFKXADP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1ccc(CC(C)N)c(OC)c1
InChIKey: DQWOZMUBHQPFFF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CN(C(=O)[C@@H](CCC(=O)O)NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)c1ccccc1
InChIKey: VLMSFPMXZNKXCW-AVJYQCBHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 659.61, ALogP 5.07, HBA 5, HBD 3, PSA 136.12, QED 0.29