lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCNCC(N)P(=O)(O)O
InChIKey: JREUTUCRLBCPNH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 224.24, ALogP 0.62, HBA 3, HBD 4, PSA 95.58, QED 0.36
Compound (SMILES): CN(C)CCNCC(N)P(=O)(O)O
InChIKey: ARYLOGLNSUZRSA-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 72600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 211.2, ALogP -1.4, HBA 4, HBD 4, PSA 98.82, QED 0.32
Compound (SMILES): NC(CNC1CCCCC1)P(=O)(O)O
InChIKey: FCNVXOHFLIBILW-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of aminopeptidase-M (unknown origin)
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 222.22, ALogP 0.37, HBA 3, HBD 4, PSA 95.58, QED 0.52
Compound (SMILES): NC(CNC1CCCCCC1)P(=O)(O)O
InChIKey: PTRBOGHDUIAFRB-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 236.25, ALogP 0.76, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): NC1CCCCC1NCC(N)P(=O)(O)O
InChIKey: JQPUWMCHQHVQGE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 237.24, ALogP -0.69, HBA 4, HBD 5, PSA 121.6, QED 0.41
Compound (SMILES): NC(CNCC1CCCO1)P(=O)(O)O
InChIKey: XELVYRKYZFBRMR-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 69100 nM (pChEMBL 4.159999847412109)
Descriptors: MW 224.2, ALogP -0.78, HBA 4, HBD 4, PSA 104.81, QED 0.46
Compound (SMILES): NC(CNCC1CCNCC1)P(=O)(O)O
InChIKey: URLVWQSQTPWELN-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 68400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 237.24, ALogP -0.96, HBA 4, HBD 5, PSA 107.61, QED 0.39
Compound (SMILES): NC(CNCCN1CCNCC1)P(=O)(O)O
InChIKey: URXWEUUHBUFBRN-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 55800 nM (pChEMBL 4.25)
Descriptors: MW 252.25, ALogP -2.06, HBA 5, HBD 5, PSA 110.85, QED 0.27
Compound (SMILES): CC(NCC(N)P(=O)(O)O)c1ccccc1
InChIKey: LRYVOWVFITYCIO-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney alanyl aminopeptidase M1 using L-leucine p-nitro-anilide as substrate by spectrophotometric analysis
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 244.23, ALogP 0.8, HBA 3, HBD 4, PSA 95.58, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: QNKKKMQBKFURKO-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 71100 nM (pChEMBL 4.150000095367432)
Descriptors: MW 286.31, ALogP 1.54, HBA 3, HBD 4, PSA 95.58, QED 0.62
Compound (SMILES): NC(CNCCc1ccccc1)P(=O)(O)O
InChIKey: DRHNMARMYWMTKK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 244.23, ALogP 0.28, HBA 3, HBD 4, PSA 95.58, QED 0.43
Compound (SMILES): Nc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: ZMOXZXZELGWRBL-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 245.22, ALogP -0.18, HBA 4, HBD 5, PSA 121.6, QED 0.36
Compound (SMILES): COc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: VWNDRFCIOOHIKL-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 26200 nM (pChEMBL 4.579999923706055)
Descriptors: MW 260.23, ALogP 0.25, HBA 4, HBD 4, PSA 104.81, QED 0.55
Compound (SMILES): NCc1ccc(CNCC(N)P(=O)(O)O)cc1
InChIKey: PRJZGAQJDFCWMW-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 259.25, ALogP -0.3, HBA 4, HBD 5, PSA 121.6, QED 0.45
Compound (SMILES): COc1ccc(CCNCC(N)P(=O)(O)O)cc1
InChIKey: HFIVLLBFACNAFN-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney leucine aminopeptidase M17 using Leu-AMC as substrate preincubated for 30 to 60 mins followed by substrate addition measured for 15 mins by spectrofluorimetric analysis
Measurement: Ki = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 274.26, ALogP 0.29, HBA 4, HBD 4, PSA 104.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5ccccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: AGQYESULXBATKV-MNDYBZJGSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 19.73 nM (pChEMBL 7.710000038146973)
Descriptors: MW 568.64, ALogP 4.86, HBA 10, HBD 2, PSA 145.47, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Cl)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: XWVIXWVXOLKNKR-AQLQTECXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.25 nM (pChEMBL 7.550000190734863)
Descriptors: MW 603.09, ALogP 5.52, HBA 10, HBD 2, PSA 145.47, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(/C=N\Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)c(-c3ccccc3)n2)cc1
InChIKey: RALXQSUJFFLQBR-AQLQTECXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.58 nM (pChEMBL 7.670000076293945)
Descriptors: MW 647.54, ALogP 5.63, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: MZRQMAIBNDXWEQ-BVMLUPFRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 28.57 nM (pChEMBL 7.539999961853027)
Descriptors: MW 582.67, ALogP 5.17, HBA 10, HBD 2, PSA 145.47, QED 0.15
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: AKHXOIJBMVXWSJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 24.47 nM (pChEMBL 7.610000133514404)
Descriptors: MW 617.11, ALogP 5.82, HBA 10, HBD 2, PSA 145.47, QED 0.13
Compound (SMILES): Cc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: PPHITHNLCOUDOY-LPEPFOFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 25.96 nM (pChEMBL 7.590000152587891)
Descriptors: MW 661.56, ALogP 5.93, HBA 10, HBD 2, PSA 145.47, QED 0.12
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIKey: XWDGSSYFCBMVEA-BVMLUPFRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 21.64 nM (pChEMBL 7.670000076293945)
Descriptors: MW 598.67, ALogP 4.87, HBA 11, HBD 2, PSA 154.7, QED 0.14
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Cl)ccc4oc3=O)cs2)cc1
InChIKey: KHDZTPNMZCTKCJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 633.11, ALogP 5.52, HBA 11, HBD 2, PSA 154.7, QED 0.13
Compound (SMILES): COc1ccc(-c2nn(-c3ccc(S(N)(=O)=O)cc3)cc2/C=N\Nc2nc(-c3cc4cc(Br)ccc4oc3=O)cs2)cc1
InChIKey: UUCGFRNSTWGDKJ-LPEPFOFCSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 20.08 nM (pChEMBL 7.699999809265137)
Descriptors: MW 677.56, ALogP 5.63, HBA 11, HBD 2, PSA 154.7, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CATQJVYULSTQBK-KOQODJNWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in HEK293 cell membrane incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 897.1, ALogP -2.18, HBA 12, HBD 16, PSA 404.89, QED 0.02
Compound (SMILES): Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1
InChIKey: CIUYUJJQZDDGTM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 1 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.31, ALogP 2.8, HBA 8, HBD 0, PSA 87.45, QED 0.53
Compound (SMILES): FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1
InChIKey: FEVBKJITJDHASC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of 1 Hz stimulated Nav1.5 (unknown origin) assessed as inhibition of peak sodium current by manual patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.22, ALogP 4.31, HBA 4, HBD 0, PSA 39.42, QED 0.65
Compound (SMILES): CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)O)c2)NC(=O)N1
InChIKey: SJWYJDDFSFWNTR-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 409.38, ALogP 2.67, HBA 4, HBD 5, PSA 136.21, QED 0.45
Compound (SMILES): CNC(=O)c1cc(C2NC(=O)NC(C)=C2C(=O)Nc2ccc3[nH]ncc3c2)ccc1F
InChIKey: GDCBQWYGIXMEOS-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of GRK5 (unknown origin) using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 528.54, ALogP 3.91, HBA 5, HBD 5, PSA 137.24, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3nc4ccccc4[nH]3)c(-c3ccccc3)n2)cc1
InChIKey: IZSJBHQHSUTYSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 49.3 nM (pChEMBL 7.309999942779541)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 433.47, ALogP 3.87, HBA 5, HBD 2, PSA 106.66, QED 0.45
Compound (SMILES): CC(C)(C)CCNC(=O)CCc1cc2cc(-c3ccccc3C#CCC3(NC(=O)c4ccc(F)cc4)CC3)ccc2nc1N
InChIKey: QLQWEADMFLXRFH-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 99 nM (pChEMBL 7)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 641.5 nM (pChEMBL 6.190000057220459)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 min to 72 hrs by stopped flow CO2 hydrase assay
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of Cathepsin D (unknown origin) by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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(-c2ccc(-c3ccn[nH]3)cc2)[nH]1
InChIKey: UFQDUCIOZJEAJB-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG after 4 hrs by fluorescence polarization assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
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-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 = 1361 nM (pChEMBL 5.869999885559082)
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-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 = 2768 nM (pChEMBL 5.559999942779541)
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-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 = 3266 nM (pChEMBL 5.489999771118164)
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-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 = 4807 nM (pChEMBL 5.320000171661377)
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-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 = 3139 nM (pChEMBL 5.5)
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-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 = 5992 nM (pChEMBL 5.21999979019165)
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-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 = 5320 nM (pChEMBL 5.269999980926514)
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-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 = 610.2 nM (pChEMBL 6.210000038146973)
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-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 = 640.6 nM (pChEMBL 6.190000057220459)
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-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 = 168.9 nM (pChEMBL 6.769999980926514)
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-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 = 1284 nM (pChEMBL 5.889999866485596)
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-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 = 2162 nM (pChEMBL 5.670000076293945)
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-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 = 866.1 nM (pChEMBL 6.059999942779541)
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-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 = 617.6 nM (pChEMBL 6.210000038146973)
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-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 = 2248 nM (pChEMBL 5.650000095367432)
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-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 = 158.5 nM (pChEMBL 6.800000190734863)
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-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 = 1206 nM (pChEMBL 5.920000076293945)
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-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 = 32.7 nM (pChEMBL 7.489999771118164)
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-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 = 8488 nM (pChEMBL 5.070000171661377)
Descriptors: MW 523.6, ALogP 3.63, HBA 6, HBD 3, PSA 97.05, QED 0.33
Compound (SMILES): C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(CCCCC)cc1O
InChIKey: QHMBSVQNZZTUGM-MSOLQXFVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 receptor expressed in HEK293 cells assessed as effect on [Ca2+]i preincubated with capsazepine for 30 mins followed by compound addition by Fluo-3 probe based fluorescence analysis
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
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-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 = 1736 nM (pChEMBL 5.760000228881836)
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-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 = 2959 nM (pChEMBL 5.53000020980835)
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-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 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-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 = 20.7 nM (pChEMBL 7.679999828338623)
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-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 = 4.4 nM (pChEMBL 8.359999656677246)
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-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 = 1.9 nM (pChEMBL 8.720000267028809)
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-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 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-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 = 1.9 nM (pChEMBL 8.720000267028809)
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-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 = 0.3 nM (pChEMBL 9.520000457763672)
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-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 nM (pChEMBL 8.100000381469727)
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-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 = 15.4 nM (pChEMBL 7.809999942779541)
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-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 = 3.7 nM (pChEMBL 8.430000305175781)
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-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 = 1.3 nM (pChEMBL 8.890000343322754)
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-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 = 2.2 nM (pChEMBL 8.65999984741211)
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-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 = 17.1 nM (pChEMBL 7.769999980926514)
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-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 = 1.9 nM (pChEMBL 8.720000267028809)
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 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 = 6.4 nM (pChEMBL 8.1899995803833)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 409.88, ALogP 2.45, HBA 7, HBD 3, PSA 126.01, QED 0.67
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 KDR (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 KDR (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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 KDR (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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 KDR (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 415.46, ALogP 3.15, HBA 7, HBD 3, PSA 109.23, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NC2=NC(=O)/C(=N/Nc3ccc(C(=O)O)cc3)S2)cc1
InChIKey: ULGAMRXLQHQTJX-STZFKDTASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 419.44, ALogP 1.5, HBA 8, HBD 4, PSA 163.31, QED 0.53
Compound (SMILES): NC(N)=NS(=O)(=O)c1ccc(N/N=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)cc1
InChIKey: BOXZUSSFHUTBSO-UCQKPKSFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 496.56, ALogP -0.24, HBA 9, HBD 5, PSA 224.55, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: BMVLWFBFKPUDMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 425.52, ALogP 1.93, HBA 8, HBD 4, PSA 157.27, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(C(=O)O)cc3)cs2)cc1
InChIKey: LCHORWCOKOCWHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 390.45, ALogP 2.98, HBA 7, HBD 4, PSA 134.41, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(F)cc3)cs2)cc1
InChIKey: WELOXGYWNUDBGO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 364.43, ALogP 3.42, HBA 6, HBD 3, PSA 97.11, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(N3CCCCC3)cs2)cc1
InChIKey: IXYXFANXVSIQKW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 338.46, ALogP 2.52, HBA 6, HBD 2, PSA 88.32, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(NN3C(=O)/C(=C/c4ccc(Cl)cc4)N=C3c3ccccc3)cs2)cc1
InChIKey: WGYODMUMBPFNHV-STZFKDTASA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
Descriptors: MW 551.05, ALogP 4.84, HBA 8, HBD 3, PSA 129.78, QED 0.28
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(NNc2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)[nH]c1=O
InChIKey: KQOOADZOZNYZCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant CA9 preincubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 480.54, ALogP 2.6, HBA 10, HBD 5, PSA 178.68, QED 0.25
Compound (SMILES): CC(=O)n1cc(-c2c(C)[nH][nH]c2=O)c2ccccc21
InChIKey: HCHHWOYUIPSLJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Competitive binding affinity to BRD9 bromodomain (unknown origin) measured after 1 hr by BROMOscan assay
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 255.28, ALogP 2.29, HBA 3, HBD 2, PSA 70.65, QED 0.7
Compound (SMILES): Nc1nccc2cc(NC3C(=O)NCc4cccc(c4)NC(=O)OCCc4ccc3cc4)ccc12
InChIKey: AHEIEXXGHCSZMY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 467.53, ALogP 4.39, HBA 6, HBD 4, PSA 118.37, QED 0.35
Compound (SMILES): CC1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-LFUZPPSTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): C[C@@H]1COC(=O)Nc2cccc(c2)CNC(=O)C(Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: XQDFKGVDOCCXNS-SMFUYQKNSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 481.56, ALogP 4.95, HBA 6, HBD 4, PSA 118.37, QED 0.32
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-VWLOTQADSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki > 14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-SANMLTNESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki > 14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): CC1(C)COC(=O)Nc2cccc(c2)CNC(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccc1cc2
InChIKey: BKXPNWHCZUBYGK-RUZDIDTESA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki > 14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 495.58, ALogP 5.13, HBA 6, HBD 4, PSA 118.37, QED 0.31
Compound (SMILES): CN1Cc2cccc(c2)NC(=O)OCC(C)(C)c2ccc(cc2)[C@@H](Nc2ccc3c(N)nccc3c2)C1=O
InChIKey: OYBWJNOXCFNTBV-AREMUKBSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of purified human factor 11a after 30 to 60 mins
Measurement: Ki > 14200 nM (pChEMBL 4.8480000495910645)
Descriptors: MW 509.61, ALogP 5.47, HBA 6, HBD 3, PSA 109.58, QED 0.33
Compound (SMILES): Cc1ccc(OCC(F)(F)F)c(OCCN[C@@H](C)Cc2cc(C(N)=O)c3c(ccn3CCCO)c2)c1
InChIKey: KYFDMTNYQFXNHE-SFHVURJKSA-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 = 453.9 nM (pChEMBL 6.340000152587891)
Descriptors: MW 507.55, ALogP 3.97, HBA 6, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): CC(C)(C)c1cc(NC(=O)n2ccc3nc(Oc4ncnc5c4CNC5)ccc32)no1
InChIKey: OGVPTEYDEAYDGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 419.45, ALogP 3.59, HBA 9, HBD 2, PSA 119.99, QED 0.52