lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: GDCBQWYGIXMEOS-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.42, ALogP 2.33, HBA 4, HBD 5, PSA 128.01, QED 0.44
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccc3)c2)NC(=O)N1
InChIKey: JNVSJVSIHCPPTE-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 498.52, ALogP 3.9, HBA 4, HBD 5, PSA 128.01, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3cccc(F)c3)c2)NC(=O)N1
InChIKey: BXTYCBBDHNQJNG-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 516.51, ALogP 4.04, HBA 4, HBD 5, PSA 128.01, QED 0.27
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3c(F)cccc3F)c2)NC(=O)N1
InChIKey: YJQKIQOVJOGHMP-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.5, ALogP 4.18, HBA 4, HBD 5, PSA 128.01, QED 0.25
Compound (SMILES): COc1ccccc1CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: ASPDMKGCEMLVBM-UHFFFAOYSA-N
Target: Rhodopsin kinase GRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15835
Assay: Inhibition of GRK1 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3n2)cc1
InChIKey: PHUZESTUSFSONE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: CYP1A2 Inhibition Assay: CYP1A2 Inhibition in Human Liver Microsomes. Pooled human liver microsomes were incubated with individual CYP, CYP1A2, isozyme-specific marker substrate (Phenacetin) in the presence of test compound at various concentrations (0.05, 0.15, 0.5, 1.5, 5, 15, 50 uM). The specific marker metabolites are measured with LC/MS/MS. The remaining enzymatic activities and inhibitory potency IC50 are determined. Procedure: Microsomes are removed out of the −80° C. freezer to thaw on ice and 20 μL of the substrates solution added to the corresponding wells. Then 20 μL PB was added to blank wells and 2 μL of the test compounds and positive control working solution added to the corresponding wells. 2 μL of solvent was added to No Inhibitor wells and Blank wells. Then 158 μL of the HLM working solution was added to all wells of the incubation plate. The plate was pre-warmed for about 10 min using a 37° C. water bath. Then 20 μL of the NADPH cofactor solution was added to all incubation wells, mixed and incubated for 10 minutes at 37° C. water bath. The reaction is terminated by adding 400 μL cold stop solution (200 ng/mL Tolbutamide and 200 ng/mL Labetalol in ACN). The samples were centrifuged at 4000 rpm for 20 minutes to precipitate protein. Finally 200 μL of the supernatant was transferred to 100 μL HPLC water, shaken for 10 min and analyzed by LC/MS/MS.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 348.21, ALogP 3.71, HBA 5, HBD 0, PSA 52.31, QED 0.66
Compound (SMILES): N#Cc1ccc(C(=O)N[C@H]2CCC[C@@H](n3c(-c4ccccn4)nc4cc(C(N)=O)ccc43)C2)s1
InChIKey: FPWMCCRNEFWPIF-DLBZAZTESA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 470.56, ALogP 4.04, HBA 7, HBD 2, PSA 126.69, QED 0.46
Compound (SMILES): O=C(N[C@H]1CCC[C@@H](n2c(-c3ccccn3)nc3ccccc32)C1)c1ccc(Br)s1
InChIKey: MJUMASFJXQELKO-JKSUJKDBSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of BCATm in differentiated primary human adipocytes using L-Serine and L-Leucine as substrate after overnight incubation by reverse-phase HPLC method
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 481.42, ALogP 5.84, HBA 5, HBD 1, PSA 59.81, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1
InChIKey: IZSJBHQHSUTYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.48, ALogP 3.73, HBA 5, HBD 2, PSA 106.66, QED 0.47
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: HIMCDCBIIUKINL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 37.6 nM (pChEMBL 7.420000076293945)
Descriptors: MW 429.51, ALogP 4.04, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: YVDQCMBKHJXCJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 445.5, ALogP 3.74, HBA 6, HBD 2, PSA 115.89, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(F)cc3)n2)cc1
InChIKey: DRGYSZXRUDJHLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 433.47, ALogP 3.87, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)C1
InChIKey: UVBPYXAIIWIQBK-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 443.51, ALogP 3.67, HBA 7, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): Cc1cccnc1-c1ccc2nc(N)c(C[C@H](C)C(=O)NCCC(C)(C)C)cc2c1
InChIKey: ZVOWIRUWKAUSAB-KRWDZBQOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 404.56, ALogP 4.92, HBA 4, HBD 2, PSA 80.9, QED 0.61
Compound (SMILES): Cc1ccccc1-c1ccc2nc(N)c(CCC(=O)NCCC(C)(C)C)cc2c1
InChIKey: XKCSLMBNFSFIEK-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 389.54, ALogP 5.28, HBA 3, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIKey: QLQWEADMFLXRFH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 590.74, ALogP 6.81, HBA 4, HBD 3, PSA 97.11, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Cl)cc3)n2)cc1
InChIKey: XXSKJMYJASNWRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 87.6 nM (pChEMBL 7.059999942779541)
Descriptors: MW 449.92, ALogP 4.38, HBA 5, HBD 2, PSA 106.66, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccc(Br)cc3)n2)cc1
InChIKey: ABCWZPHDNAKJOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 33.4 nM (pChEMBL 7.480000019073486)
Descriptors: MW 494.37, ALogP 4.49, HBA 5, HBD 2, PSA 106.66, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: LYBBVPLEWYRNSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.43, ALogP 5.39, HBA 3, HBD 1, PSA 46.5, QED 0.47
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3[nH]2)cc1
InChIKey: SCOOEICZZQAXBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 415.29, ALogP 5.85, HBA 3, HBD 1, PSA 46.5, QED 0.4
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CC3CC(NC(=O)c4ccc(F)cc4)C3)ccc2nc1N
InChIKey: PSZHCLIOXMDYSF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 590.74, ALogP 6.67, HBA 4, HBD 3, PSA 97.11, QED 0.2
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#Cc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: LXBIVXKQYPZTSX-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 613.74, ALogP 7.16, HBA 5, HBD 3, PSA 110, QED 0.16
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3CCc3ccc(NC(=O)c4ccc(F)cc4)cn3)ccc2nc1N
InChIKey: RTOUKFMBOVMEOT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in HEK293 cells using peptide sequence EVNLAAEF as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 617.77, ALogP 7.54, HBA 5, HBD 3, PSA 110, QED 0.14
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIKey: FLQZBDLXWLNEHF-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 492.61, ALogP 4.26, HBA 7, HBD 3, PSA 121.89, QED 0.27
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc3ccccc3c2)[nH]1
InChIKey: LKKXTQKFAXKMAS-FQEVSTJZSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 461.59, ALogP 4.85, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIKey: BGNHMEHXGGQEJV-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human recombinant his tagged HDAC3 expressed in baculovirus expression system using FLUOR DE LYS-SIRT1 as fluorogenic substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by spectrophotometer based analysis
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.59, ALogP 3.89, HBA 7, HBD 3, PSA 117.59, QED 0.28
Compound (SMILES): CNC(=O)CCCCC[C@H](NC(=O)c1cncs1)c1ncc(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIKey: UFQDUCIOZJEAJB-IBGZPJMESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.59, ALogP 4.09, HBA 6, HBD 4, PSA 128.45, QED 0.24
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1Br
InChIKey: QJJQUQTVHNLXRY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 436.2 nM (pChEMBL 6.360000133514404)
Descriptors: MW 494.41, ALogP 3.03, HBA 5, HBD 3, PSA 87.82, QED 0.42
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc2c(c1)OCO2
InChIKey: YSQZTBFNBHORGT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 5208 nM (pChEMBL 5.28000020980835)
Descriptors: MW 441.53, ALogP 1.86, HBA 7, HBD 3, PSA 106.28, QED 0.46
Compound (SMILES): Cc1cccc(C)c1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: NQJAQUQDUQZJDT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 425.57, ALogP 2.75, HBA 5, HBD 3, PSA 87.82, QED 0.48
Compound (SMILES): Cc1ccc(C)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1C
InChIKey: DUOWUNJYYPBDOW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 324.2 nM (pChEMBL 6.489999771118164)
Descriptors: MW 439.6, ALogP 3.06, HBA 5, HBD 3, PSA 87.82, QED 0.47
Compound (SMILES): Cc1cc(C)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(C)c1
InChIKey: GEJDAWYRSPAFCX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 439.6, ALogP 3.06, HBA 5, HBD 3, PSA 87.82, QED 0.47
Compound (SMILES): Cc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: RHOLYPCFUBNRPR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 411.55, ALogP 2.44, HBA 5, HBD 3, PSA 87.82, QED 0.49
Compound (SMILES): CCc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: CVTZKWHCHWHUNF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 457.5 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.57, ALogP 2.69, HBA 5, HBD 3, PSA 87.82, QED 0.46
Compound (SMILES): COc1ccccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: RKHBPDFPBLQPEZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 427.55, ALogP 2.14, HBA 6, HBD 3, PSA 97.05, QED 0.45
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCc1ccccc1
InChIKey: REJMTGCSIUAMRO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 503.64, ALogP 3.71, HBA 6, HBD 3, PSA 97.05, QED 0.29
Compound (SMILES): COc1ccc(F)cc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: XXRLWGZUQOSESC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 445.54, ALogP 2.28, HBA 6, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): COc1cc(F)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: QOIHMWKAVCOQSF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.54, ALogP 2.28, HBA 6, HBD 3, PSA 97.05, QED 0.43
Compound (SMILES): COc1cc(Cl)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: XGKGHBWGXPJYLK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 461.99, ALogP 2.79, HBA 6, HBD 3, PSA 97.05, QED 0.42
Compound (SMILES): COc1cc(Br)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: DOTZWXOJVYIZBJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 506.44, ALogP 2.9, HBA 6, HBD 3, PSA 97.05, QED 0.38
Compound (SMILES): COc1cc(C)ccc1OCCNC(C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2
InChIKey: DZYBJTLUOQNDRI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 60.6 nM (pChEMBL 7.21999979019165)
Descriptors: MW 441.57, ALogP 2.45, HBA 6, HBD 3, PSA 97.05, QED 0.44
Compound (SMILES): CCc1ccc(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c(OC)c1
InChIKey: PFIXDWMGJBBKLT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 883.2 nM (pChEMBL 6.050000190734863)
Descriptors: MW 455.6, ALogP 2.7, HBA 6, HBD 3, PSA 97.05, QED 0.4
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccc(F)cc1OCC(F)(F)F
InChIKey: BRSPJIFNHOLFQU-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 143.9 nM (pChEMBL 6.840000152587891)
Descriptors: MW 513.53, ALogP 3.21, HBA 6, HBD 3, PSA 97.05, QED 0.28
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 410.2 nM (pChEMBL 6.389999866485596)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Br)ccc1OCC(F)(F)F
InChIKey: RWDAFKHZHMRDPE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human alpha-1A adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 574.44, ALogP 3.83, HBA 6, HBD 3, PSA 97.05, QED 0.32
Compound (SMILES): CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc3c(c(C(N)=O)c2)N(CCCO)CC3)c1
InChIKey: UOWAXGFANRXZNS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 3464 nM (pChEMBL 5.460000038146973)
Descriptors: MW 523.6, ALogP 3.63, HBA 6, HBD 3, PSA 97.05, QED 0.33
Compound (SMILES): CCCCc1ccc(NC(=O)CSc2nnc(-c3ccccc3N)[nH]2)cc1
InChIKey: XWCNMIUIOIZJDM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: C7C422
Assay: Mixed type inhibition of Klebsiella pneumoniae metallo-beta-lactamase NDM-1 expressed in Escherichia coli BL21(DE3) cells assessed as hydrolysis of cefazolin preincubated for 60 min followed by addition of cefazolin by Lineweaver-Burk plot analysis
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.51, ALogP 4.13, HBA 5, HBD 3, PSA 96.69, QED 0.4
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-MSOLQXFVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-HU-243 from CB2 receptor (unknown origin) expressed in African green monkey Cos7 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1
InChIKey: TUXCPGXDTVELQJ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 431.04, ALogP 2.82, HBA 3, HBD 4, PSA 111.29, QED 0.56
Compound (SMILES): Cc1cc(C)c(Nc2cccc(Cl)c2C)c(C)c1
InChIKey: COHXBRSZZSXMEP-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 259.78, ALogP 5.32, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Cc1cc(C)c(Nc2ccc(Cl)c(C(F)(F)F)c2)c(C)c1
InChIKey: FLFWWGQQNBDVES-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 313.75, ALogP 6.03, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): Cc1cc(C)c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(C)c1
InChIKey: UFLGBCWVIPFMCQ-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.3, ALogP 6.39, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): Cc1cc(C)c(Nc2c(C)cc(C)cc2C)c(C)c1
InChIKey: HSXWOKPAUZMPML-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WZA2
Assay: Inhibition of 8-NBD-cAMP binding to EPAC2 (unknown origin) by microplate reader analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 253.39, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): Nc1ccnc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)n1
InChIKey: NSGAFVFYXLWWOI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOP receptor (unknown origin)
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.33, ALogP 2.76, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): NC(=O)COc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: XLLWHNLRPAWRFN-FGSUIDRYSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 521.53, ALogP 0.16, HBA 12, HBD 6, PSA 203.89, QED 0.18
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: QEZUKUJCUSTRKG-UMCMBGNQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 508.54, ALogP 0.67, HBA 12, HBD 6, PSA 181.03, QED 0.19
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: VTLIALLBFGPVSI-PTGPVQHPSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522.56, ALogP 1.06, HBA 12, HBD 6, PSA 181.03, QED 0.16
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XMZYIJLWLZIWIH-HUBRGWSESA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 536.59, ALogP 1.45, HBA 12, HBD 6, PSA 181.03, QED 0.15
Compound (SMILES): Nc1ncnc2c1nc(NCc1ccc(-c3ccccc3)c(OCCCCCO)c1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YWOQFHOCHDNXBB-VBHAUSMQSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 550.62, ALogP 1.84, HBA 12, HBD 6, PSA 181.03, QED 0.14
Compound (SMILES): OCCCCOc1cc(CNc2nc3ccccc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1-c1ccccc1
InChIKey: CDQGWLIHAIYKAX-BIYDSLDMSA-N
Target: Sodium/nucleoside cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43868
Assay: Inhibition of human CNT2 expressed in African green monkey COS7 cells assessed as reduction of [14C]-inosine uptake by liquid scintillation counting analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 519.6, ALogP 3.08, HBA 9, HBD 5, PSA 129.23, QED 0.19
Compound (SMILES): C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-MRXNPFEDSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 1107 nM (pChEMBL 5.960000038146973)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): C[C@@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: QJLFFFPWEZNFJB-INIZCTEOSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 457.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 529.99, ALogP 3.72, HBA 6, HBD 3, PSA 97.05, QED 0.34
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccc(F)cc1Br
InChIKey: DDCYDDRHDNVFSB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 492.39, ALogP 3.62, HBA 5, HBD 3, PSA 89.51, QED 0.36
Compound (SMILES): CCc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: QOIHKRYULGBDHP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.56, ALogP 3.28, HBA 5, HBD 3, PSA 89.51, QED 0.39
Compound (SMILES): COc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SOGVSTQOWIDIQK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 425.53, ALogP 2.73, HBA 6, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCOc1ccccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: LPAJCOGMIXSKKG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 439.56, ALogP 3.12, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCc1ccccc1
InChIKey: WQEWTKPRTZWJNW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 130.6 nM (pChEMBL 6.880000114440918)
Descriptors: MW 501.63, ALogP 4.3, HBA 6, HBD 3, PSA 98.74, QED 0.22
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1ccccc1OCC(F)(F)F
InChIKey: VICSLOHTZDWOFF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 180.1 nM (pChEMBL 6.739999771118164)
Descriptors: MW 493.53, ALogP 3.66, HBA 6, HBD 3, PSA 98.74, QED 0.32
Compound (SMILES): COc1ccc(F)cc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: ZPZSLCYMUPFPPB-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 443.52, ALogP 2.87, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cc(F)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SCPHBHCWLOVVMW-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 936.6 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.52, ALogP 2.87, HBA 6, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): COc1cc(Cl)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: RBCJURPZFKORMG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 459.97, ALogP 3.38, HBA 6, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): COc1cc(Br)ccc1OCCNC(C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1
InChIKey: SFTUKEODVLRSBF-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 162.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 504.43, ALogP 3.49, HBA 6, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): CC(Cc1cc(C(N)=O)c2c(ccn2CCCO)c1)NCCOc1cc(Cl)ccc1OCC(F)(F)F
InChIKey: HWLHWHNTJPQILF-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 287.1 nM (pChEMBL 6.539999961853027)
Descriptors: MW 527.97, ALogP 4.32, HBA 6, HBD 3, PSA 98.74, QED 0.29
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 2197 nM (pChEMBL 5.659999847412109)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CCc1ccc(OCC(F)(F)F)c(OCCNC(C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: PRXOMQQBQYMDMK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human alpha-1B adrenergic receptor transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 7583 nM (pChEMBL 5.119999885559082)
Descriptors: MW 521.58, ALogP 4.23, HBA 6, HBD 3, PSA 98.74, QED 0.28
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCN[C@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-GOSISDBHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at alpha-1D adrenergic receptor (unknown origin) transfected in HEK293 cells assessed as reduction in agonist-induced calcium mobilization after 10 mins
Measurement: IC50 = 474.3 nM (pChEMBL 6.320000171661377)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: LEHOBJXCBDGTQZ-STZFKDTASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 454.52, ALogP 0.45, HBA 9, HBD 4, PSA 186.17, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=N/Nc3ccc(Cl)cc3)S2)cc1
InChIKey: MNLIYZRRVITWKG-STZFKDTASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 409.88, ALogP 2.45, HBA 7, HBD 3, PSA 126.01, QED 0.67
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(C(=O)NCCCN3CCCC3=O)cc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: AFQSZNHCXMNOHB-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: Positive allosteric modulation of human FSHR expressed in rat granulocytes assessed as FSH-induced estradiol production after 72 hrs by radioimmunossay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 557.67, ALogP 4.46, HBA 5, HBD 2, PSA 84.99, QED 0.38
Compound (SMILES): COc1cccc(C(=O)N2Cc3nc(C)nc(-c4ccn[nH]4)c3CC2C)c1F
InChIKey: ZTPMHAVJNPKGFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity against rat recombinant ATP-gated P2X7 receptor expressed in human 1321N1 cells assessed as reduction in BzATP -induced Ca2+ flux pre-incubated for 30 mins before BzATP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 1455.5 nM (pChEMBL 5.840000152587891)
Descriptors: MW 381.41, ALogP 2.91, HBA 5, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ncc3cc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: DCDWFBLAXRWJIN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3cc(Oc4ncnc5c4CNC5)cnc32)no1
InChIKey: YZXZPHSSFCYJSM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cnc3cc(Oc4ncnc5c4CNC5)ccn23)no1
InChIKey: RSXZESXUOUPFCK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.45, ALogP 3.06, HBA 9, HBD 2, PSA 119.47, QED 0.52
Compound (SMILES): CC1(c2cc(NC(=O)c3ccn4cc(Oc5ncnc6c5CNC6)ccc34)n[nH]2)CC1
InChIKey: SDNAUQJDDNPZMF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Tel fused KDR (unknown origin) expressed in BaF3 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 415.46, ALogP 3.15, HBA 7, HBD 3, PSA 109.23, QED 0.46
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1OC
InChIKey: OICZLPMHMDETMI-ZRDIBKRKSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 411.46, ALogP 5.29, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1
InChIKey: KCHMBCCSUNDHLI-SDNWHVSQSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 381.44, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1OC
InChIKey: ROCWBTOPJAVZHR-CSKARUKUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 471.51, ALogP 5.3, HBA 8, HBD 1, PSA 91.8, QED 0.26
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: AZATXQMZEYYVSP-FMIVXFBMSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 441.49, ALogP 5.3, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)cc1OC
InChIKey: WMVUETDQMUIBJX-NTCAYCPXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 547.61, ALogP 6.97, HBA 8, HBD 1, PSA 91.8, QED 0.15
Compound (SMILES): COc1ccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)cc1
InChIKey: JZXRSIOYCUFEOX-GHRIWEEISA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1cccc(/C=C/C(=O)c2cccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)c2)c1
InChIKey: CFJBJAIYLSCHNF-JQIJEIRASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 517.59, ALogP 6.96, HBA 7, HBD 1, PSA 82.57, QED 0.17
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1OC
InChIKey: YRPMJULDYABSPQ-NTUHNPAUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 411.46, ALogP 5.29, HBA 6, HBD 1, PSA 73.34, QED 0.33
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4ccccc34)cc2)c1
InChIKey: OIZHHNGXBUBAGQ-NTEUORMPSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 381.44, ALogP 5.28, HBA 5, HBD 1, PSA 64.11, QED 0.36
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3ncnc4cc(OC)c(OC)cc34)cc2)c1
InChIKey: ZETIIRDYSPAIOH-KPKJPENVSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 441.49, ALogP 5.3, HBA 7, HBD 1, PSA 82.57, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)cc1OC
InChIKey: AMWRKDPDPNKJNX-LDADJPATSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 487.56, ALogP 6.95, HBA 6, HBD 1, PSA 73.34, QED 0.19
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccccc4)nc4ccccc34)cc2)c1
InChIKey: BXXMOZUVOUKJNT-XMHGGMMESA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human C-terminal GFP-tagged ABCG2 expressed in MDCK2 cells using pheophorbide A as substrate preincubated for 20 mins followed by substrate addition measured after 120 mins by flow cytometry
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 457.53, ALogP 6.95, HBA 5, HBD 1, PSA 64.11, QED 0.21
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(Nc3nc(-c4ccc(OC)c(OC)c4)nc4ccccc34)cc2)cc1OC
InChIKey: UELXDXUOBOULEV-CXUHLZMHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells incubated for 30 mins measured up to 3600 secs with time intervals of 60 secs by calcein accumulation assay
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 547.61, ALogP 6.97, HBA 8, HBD 1, PSA 91.8, QED 0.15