lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCCSCc1ccccc1)n1c(=O)oc2ccccc21
InChIKey: HBJAKSGDVYWCAI-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 328.39, ALogP 3.09, HBA 5, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): O=C(NCCCCc1cccs1)n1c(=O)oc2ccccc21
InChIKey: FSAVIEHNTCCCBC-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 316.38, ALogP 3.24, HBA 5, HBD 1, PSA 64.24, QED 0.73
Compound (SMILES): CCCc1ccc(CNC(=O)n2c(=O)oc3ccccc32)cc1
InChIKey: NAGHHJIDNKQGJS-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of recombinant human acid ceramidase expressed in HEK293 cells using N-[(1S,2R)-2-hydroxy-1-(hydroxymethyl)-4-(2-oxochromen-7-yl)-oxybutyl]dodecanamide substrate preincubated for 10 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 310.35, ALogP 3.3, HBA 4, HBD 1, PSA 64.24, QED 0.8
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Competitive binding affinity to His-tagged BRAZ2B (unknown origin) expressed in Escherichia coli BL21(DE3) cells by AlphaScreen assay in presence of biotinylated histone H3 peptide (1 to 21 residues) K9/14Ac
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): N[C@H](C(=O)N/N=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: CDMGOGMKNBCPFW-MNUWJXFPSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Inhibition of Cryphonectria parasitica endothiapepsin using 2-aminobenzoyl-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate assessed as hydrolysis of substrate into 2-aminobenzoyl-Thr-Ile-Nle and Phe(p-NO2)-GLn-Arg-NH2 by fluorescence-based spectrophotometric analysis
Measurement: IC50 = 210000 nM (pChEMBL 3.680000066757202)
Descriptors: MW 321.3, ALogP 2.86, HBA 3, HBD 2, PSA 67.48, QED 0.67
Compound (SMILES): N[C@H](C(=O)N/N=C/C1CCCC1)c1ccc(C(F)(F)F)cc1
InChIKey: XNBLIUWKYYLDHP-QOJWJBQSSA-N
Target: Endothiapepsin (SINGLE PROTEIN), Cryphonectria parasitica
UniProt: P11838
Assay: Inhibition of Cryphonectria parasitica endothiapepsin using 2-aminobenzoyl-Thr-Ile-Nle-Phe(p-NO2)-Gln-Arg-NH2 as substrate assessed as hydrolysis of substrate into 2-aminobenzoyl-Thr-Ile-Nle and Phe(p-NO2)-GLn-Arg-NH2 by fluorescence-based spectrophotometric analysis
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 313.32, ALogP 3, HBA 3, HBD 2, PSA 67.48, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2F)CC1
InChIKey: HTXCEVIRYDTYBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)CS(=O)(=O)NC1CCN(CCOc2ccccc2C(C)C)CC1
InChIKey: BJZKCUOPRGLYBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.57, ALogP 3.23, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccccc2)CC1
InChIKey: QDDAZGJHFOMGKH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 402.56, ALogP 3.63, HBA 4, HBD 1, PSA 58.64, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NLHCISCLHSDPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(Cl)c2)CC1
InChIKey: ZAEZTUIAQVOOCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 437.01, ALogP 4.29, HBA 4, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(F)c(F)c2)CC1
InChIKey: KWMXASTVSDDJLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: JTYRRLWDWNUVPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2ccc(Cl)s2)CC1
InChIKey: OTHKGLPCISDPKW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 443.03, ALogP 4.35, HBA 5, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DHICCJDVBYVTJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 406.55, ALogP 2.37, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cncc3ccccc23)CC1
InChIKey: KXVBUWHQNVNMBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3ncccc23)CC1
InChIKey: NPOLKMCQMGALNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): CC(C)CS(=O)(=O)NC1CCN(CCOc2ccccc2-c2ccccc2)CC1
InChIKey: LKLVDENVDMONMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 416.59, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccccc1
InChIKey: WQTXRKCWYOYKLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 436.58, ALogP 4.18, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: SHBDEFGAQZKZOI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 454.57, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(F)c1
InChIKey: FZHSGLYVMSFCKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 454.57, ALogP 4.31, HBA 4, HBD 1, PSA 58.64, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: MSIBEULIAVFSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 471.02, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cc(F)ccc1F
InChIKey: BHMZNXAAMHXXOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.56, ALogP 4.45, HBA 4, HBD 1, PSA 58.64, QED 0.53
Compound (SMILES): Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1
InChIKey: LBYKLIVUIXCXNS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.57, ALogP 2.91, HBA 6, HBD 1, PSA 76.46, QED 0.58
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cncc2ccccc12
InChIKey: WALZGTYVROBADZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 487.63, ALogP 4.72, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc2ncccc12
InChIKey: RXNFFABQLHFLBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-carboxyamidotryptamine from human serotonin 5-HT7B receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 487.63, ALogP 4.72, HBA 5, HBD 1, PSA 71.53, QED 0.39
Compound (SMILES): Cn1nnc(O)c1C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FAQSXZZYCLVNNT-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus chitinase by fluorescence based assay
Measurement: IC50 = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 310.31, ALogP 2.57, HBA 6, HBD 2, PSA 89.27, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(O)nnn1CC1CCCCC1
InChIKey: MRTUZARFXYTWBZ-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus chitinase by fluorescence based assay
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.46, ALogP 4.61, HBA 6, HBD 2, PSA 89.27, QED 0.64
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(OCc2ccccc2)nnn1CC1CCCCC1
InChIKey: KCJPLSOMHWHDRC-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus chitinase by fluorescence based assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.58, ALogP 6.48, HBA 6, HBD 1, PSA 78.27, QED 0.3
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1nn(Cc2ccccc2)nc1OCc1ccccc1
InChIKey: SWWBTFUOHCEMQN-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus chitinase by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.54, ALogP 5.95, HBA 6, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1c(OCc2ccccc2)nnn1Cc1ccccc1
InChIKey: UXLWAGVDAWVTRE-UHFFFAOYSA-N
Target: Chitinase (SINGLE PROTEIN), Onchocerca volvulus
UniProt: Q25615
Assay: Inhibition of Onchocerca volvulus chitinase by fluorescence based assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 476.54, ALogP 5.95, HBA 6, HBD 1, PSA 78.27, QED 0.28
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccccc1
InChIKey: RSRMZXDBGTYWNH-FDFHNCONSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.65, ALogP 0, HBA 6, HBD 8, PSA 218.31, QED 0.08
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: HFILJVMGCLLRPV-YTCPBCGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 644.78, ALogP 1.58, HBA 7, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: VQHMANLEKXLTRQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 427.43, ALogP 3.74, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): Cc1c(-c2cccnc2)[nH]c2ccccc12
InChIKey: AOQRSYDGSPJRIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1c(-c2cccnc2)n(C)c2ccccc12
InChIKey: OYMBIOMXTNJALB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 222.29, ALogP 3.55, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccccc21
InChIKey: FVMKJWZVAYTOIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 233.27, ALogP 3.11, HBA 3, HBD 0, PSA 41.61, QED 0.65
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21
InChIKey: XEXRJWZOURZUCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 267.72, ALogP 3.77, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1
InChIKey: JMCCZWAMXBITAL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 356.41, ALogP 2.3, HBA 6, HBD 0, PSA 88.22, QED 0.72
Compound (SMILES): CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccccc3n2C)c1
InChIKey: IEOQZKGIYGRWJF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 340.41, ALogP 2.87, HBA 5, HBD 1, PSA 87.78, QED 0.79
Compound (SMILES): CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: LTSIQEIUTMLEGP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 374.85, ALogP 3.53, HBA 5, HBD 1, PSA 87.78, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: UNQXIRZDOXDTMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.88, ALogP 3.2, HBA 5, HBD 1, PSA 87.78, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2cc3cnc(Cl)cc3n2C)c1
InChIKey: XCNJEZSMUUVBPP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.86, ALogP 2.73, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2cc3ccc(Cl)nc3n2C)c1
InChIKey: UBIOLVNQWDPYRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 in human H285R cells assessed as decrease in [125I] angiotensin-2-induced aldosterone secretion after 24 hrs by RIA
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 364.86, ALogP 2.73, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=S(=O)(N[C@H](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: PHIWVLWYGPATHV-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 469.95, ALogP 5.32, HBA 5, HBD 1, PSA 77.77, QED 0.43
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: TYGYAUYMFQMBTE-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP by surface plasmon resonance analysis
Measurement: Kd = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 486.01, ALogP 5.78, HBA 5, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(O)CO2
InChIKey: VDVAAGOLMLJQEY-OODIQHKMSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.01, ALogP 4.75, HBA 6, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(F)CO2
InChIKey: JRUJLWQVCJSIOM-OODIQHKMSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 504, ALogP 5.73, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(F)(F)CO2
InChIKey: QAVHRDTZAMVYJS-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 521.99, ALogP 6.03, HBA 5, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): O=S(=O)(N[C@@H](c1nc2cccnc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: ICOXSWPOKXQVLK-HXUWFJFHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 487.99, ALogP 4.57, HBA 7, HBD 1, PSA 90.41, QED 0.44
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: LBZRWOSPKDKIOG-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 471.99, ALogP 5.39, HBA 5, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIKey: KZZKOTOGIMELBM-JOCHJYFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 457.96, ALogP 5.35, HBA 5, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](c2cc3ccccc3s2)c2ccccc2Cl)cc1
InChIKey: QVHNWDBNBHLGMA-JOCHJYFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 443.98, ALogP 5.63, HBA 4, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccccc1
InChIKey: ASFRIKCYGNKBCF-OAQYLSRUSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 413.95, ALogP 5.62, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)C1CC1
InChIKey: IISHLQHSFRXAQC-GOSISDBHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 377.92, ALogP 4.73, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: OVIRSQLQUZJTDP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 281.83, ALogP 4.38, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CC1CCCN(CCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: KZKISYHAVZHQKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in HEK293 cells assessed as inhibition of forskolin/(R)(-)-alpha-methylhistamine-induced cAMP accumulation after 1 hr by TR-FRET immunoassay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): CC1CCN(CCCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: YEEYTIILCVHZQW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Clc1ccc(OCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: FSYUWCKQKHMIPQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: QLGWSRSSIBJDBO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O
InChIKey: XICPDZQMPHNGKZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: KZOSXROHCNIAKA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1cccc(OCCCCCCN2CCCCCC2)c1.O=C(O)C(=O)O
InChIKey: CUCTZBQPAPMBPW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: LZDIZTTTWLSWDH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 295.85, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: FVLGSFSKJMYNHZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): CC1CCN(CCCCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: HPSMIHABURGBSB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 309.88, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.63
Compound (SMILES): Clc1ccc(OCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: BMGBNFZRBCKHGM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Clc1cccc(OCCCCCCCN2CCCCC2)c1.O=C(O)C(=O)O
InChIKey: CXXPQWJSLILNTI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2cccc(Cl)c2)C1.O=C(O)C(=O)O
InChIKey: ZRYRNYOPYDFDCF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2cccc(Cl)c2)CC1.O=C(O)C(=O)O
InChIKey: YNVRDKYIGHDWCU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: JEZMZWXFOXIDPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human recombinant histamine H3 receptor expressed in HEK293 cells assessed as inhibition of forskolin/(R)(-)-alpha-methylhistamine-induced cAMP accumulation after 1 hr by TR-FRET immunoassay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CC1CCCN(CCCCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: GYJSOWKADYPQJD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CC1CCN(CCCCCCCOc2ccc(Cl)cc2)CC1.O=C(O)C(=O)O
InChIKey: RMQJIMJNYFSSCH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 323.91, ALogP 5.4, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCCC2)cc1.O=C(O)C(=O)O
InChIKey: SUOLIHGJVSSHEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 323.91, ALogP 5.55, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccco2)cc1
InChIKey: LFTBTXRZYMBASU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 357.39, ALogP 2.88, HBA 6, HBD 1, PSA 102.04, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: UAGNZJQVLGANQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 373.46, ALogP 3.34, HBA 6, HBD 1, PSA 88.9, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2cccs2)cc1
InChIKey: YGQSRWNMPUCVQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 373.46, ALogP 3.34, HBA 6, HBD 1, PSA 88.9, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIKey: JGZJHEIVVDMVFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 389.53, ALogP 3.81, HBA 6, HBD 1, PSA 75.76, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccccc2)cc1
InChIKey: FRLHQYBHNVGPBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 10240 nM (pChEMBL 4.989999771118164)
Descriptors: MW 367.43, ALogP 3.28, HBA 5, HBD 1, PSA 88.9, QED 0.77
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BPTNUDPRRBPHRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 397.46, ALogP 3.29, HBA 6, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LNZYZAVDMUOOBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 84.99, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccc(Cl)cc2)cc1
InChIKey: ZYTBAYUXHYASOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 401.88, ALogP 3.94, HBA 5, HBD 1, PSA 88.9, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(Cl)cc2)cc1
InChIKey: FEXBXMJXXABDQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.94, ALogP 4.4, HBA 5, HBD 1, PSA 75.76, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IYKCZODWNDOPHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 435.43, ALogP 4.3, HBA 5, HBD 1, PSA 88.9, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UKTLMQICPPERPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 451.5, ALogP 4.77, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): COc1cc(C2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: MRRSCCZDIPUBAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 7360 nM (pChEMBL 5.130000114440918)
Descriptors: MW 457.51, ALogP 3.31, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by enzyme immuno assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C#N)cc2)CC1.[I-]
InChIKey: CODZVLVSXQWNPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Agonist activity at alpha9 nAChR (unknown origin)
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 244.36, ALogP 2.23, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccc(Br)s5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: HDCUHNUIEIAZHC-YLPMWNLDSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 546.41, ALogP 0.97, HBA 12, HBD 4, PSA 155.9, QED 0.29
Compound (SMILES): CCNc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: ZCKLVSWYDNRQJV-RFXZSQAESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 458.26, ALogP -0.11, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DLDARLPRPDBNGA-AJGIJSAOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]2-[p(2-carboxyethyl)phenyl-ethylamino]-5'-N-ethylcarboxamido-adenosine from human adenosine A2A receptor stably expressed in HEK293 cell membrane by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 484.3, ALogP 0.42, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DILMSJYJOSOLCR-DYRGRVSNSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 534.36, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: VQNDLCKQULGWBX-RGUAOFKASA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 359.35, ALogP -0.16, HBA 9, HBD 4, PSA 173.95, QED 0.33
Compound (SMILES): CCNc1nc(N=[N+]=[N-])nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: PTUDMJSZIVMQLL-RFXZSQAESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human adenosine A1 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.38, ALogP 0.23, HBA 9, HBD 4, PSA 173.95, QED 0.33
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(N=[N+]=[N-])nc31)[C@H](O)[C@@H]2O
InChIKey: PBBMAUIXHJTJMZ-AJGIJSAOSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 399.42, ALogP 0.76, HBA 9, HBD 4, PSA 173.95, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: OHZNHWDXCHGYRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1
InChIKey: JVLVRAOLALOEGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 515.57, ALogP 4.43, HBA 8, HBD 3, PSA 107.94, QED 0.32
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ncccc2s1
InChIKey: KTOBNTQUYIOYAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 530.59, ALogP 4.13, HBA 9, HBD 3, PSA 120.83, QED 0.31
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2cccnc2s1
InChIKey: VAGVVMNSGHHXHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 530.59, ALogP 4.13, HBA 9, HBD 3, PSA 120.83, QED 0.31
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: DCGOZLMPOYHONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 529.62, ALogP 4.82, HBA 7, HBD 3, PSA 107.94, QED 0.34
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cnc(C(C)(C)C)cn1
InChIKey: LMDRAJWAIDEPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Mus musculus
UniProt: P35991
Assay: Inhibition of BTK in Balb/c mouse B cells assessed as inhibition of anti-IgM-stimulated CD86 expression by flow cytometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 531.6, ALogP 3.61, HBA 9, HBD 3, PSA 133.72, QED 0.36
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)cnn23)c1
InChIKey: UVIPZDMLXGFTOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 297.32, ALogP 1.89, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): Cc1cnn2c(Nc3ccccc3)c(C(N)=O)cnc12
InChIKey: XBAZPMWYSZDSAA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B1 expressed in insect Sf9 cells by fluorescence capillary-electrophoresis assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 267.29, ALogP 1.88, HBA 5, HBD 2, PSA 85.31, QED 0.76