lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: CUTSLGOTJVDALL-AJSBUHFISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 402.45, ALogP 2.39, HBA 6, HBD 1, PSA 100.94, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: IEKFRFUMPZXQKY-ORYQWCPZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 396.42, ALogP 2.06, HBA 6, HBD 1, PSA 90.04, QED 0.75
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@]12C
InChIKey: VQZBVSQNSWOOKM-FFZOFVMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.42, ALogP 1.31, HBA 7, HBD 1, PSA 102.93, QED 0.8
Compound (SMILES): C[C@@]12COCC[C@H]1Oc1ccc(-c3cccnc3F)cc1[C@@]21COC(N)=N1
InChIKey: LLSLXWZPKRKVTK-AHRSYUTCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.4, ALogP 2.62, HBA 6, HBD 1, PSA 78.96, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: AGVFDFBUWYREPQ-YHEJKZAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 447.41, ALogP 2.87, HBA 6, HBD 1, PSA 86.38, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)c(F)cc1O[C@H]1CCOC[C@@H]12
InChIKey: YSYRIKYHCXFDGV-KPHUOKFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 400.38, ALogP 1.81, HBA 6, HBD 1, PSA 90.04, QED 0.74
Compound (SMILES): CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: DWEUDIDNAOSEBW-AKCHCHLHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.4, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: GDYMBWRCYRORAA-KNBMTAEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VCJJWRHVWDIJCQ-KNBMTAEXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 398.85, ALogP 2.18, HBA 6, HBD 1, PSA 90.04, QED 0.79
Compound (SMILES): COc1cncc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: OSLZQIQVWIVBTD-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 394.43, ALogP 1.54, HBA 7, HBD 1, PSA 99.27, QED 0.83
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: VYSWEVZQGBJWAK-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.42, ALogP 1.4, HBA 7, HBD 1, PSA 113.83, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: RJSNCSMBORZTJH-QOKNQOGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 365.39, ALogP 0.92, HBA 7, HBD 1, PSA 102.93, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: XHIKAANVFPHWTD-IEZWGBDMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: XHIKAANVFPHWTD-SUMDDJOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: FECKRAVCIHUDOA-QOKNQOGYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: FECKRAVCIHUDOA-OGWOLHLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: ILEVRVSXJKOWJQ-ZVZYQTTQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 1, PSA 91.85, QED 0.85
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncnc3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: ILEVRVSXJKOWJQ-KYJSFNMBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 338.37, ALogP 1.48, HBA 7, HBD 1, PSA 91.85, QED 0.85
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: SPXWEKUGALJTSG-SUMDDJOVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.89, ALogP 3.46, HBA 6, HBD 1, PSA 69.73, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CS1)c1cc(-c3cccnc3F)ccc1O[C@@H]1CCOC[C@H]12
InChIKey: MSQPQQDUMJTMKR-OGWOLHLISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 371.44, ALogP 2.94, HBA 6, HBD 1, PSA 69.73, QED 0.78
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cccc(C#N)c3)ccc1O2
InChIKey: LMHJOWPCTJQWER-BVSLBCMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.43, ALogP 2.95, HBA 6, HBD 1, PSA 89.86, QED 0.83
Compound (SMILES): C[C@]12CCOC[C@@H]1[C@]1(COC(N)=N1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O2
InChIKey: KANXYSRWEZDICF-JBACZVJFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 402.85, ALogP 3.87, HBA 5, HBD 1, PSA 66.07, QED 0.79
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: OZENSZJUVFBIIA-WBIUFABUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.21, ALogP 1.23, HBA 5, HBD 1, PSA 77.15, QED 0.75
Compound (SMILES): COc1cccc(-c2ccc3c(c2)[C@]2(N=C(N)N(C)C2=O)[C@H]2COCC[C@@H]2O3)c1
InChIKey: BWRXNKMJTLMWHA-JLMWRMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.44, ALogP 2.14, HBA 6, HBD 1, PSA 86.38, QED 0.84
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: QERRFQSEWKUWKZ-ZJBJCVSYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 429.42, ALogP 2.73, HBA 6, HBD 1, PSA 86.38, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: LBTOPZNPHLIWMH-JLMWRMLUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 388.43, ALogP 2, HBA 6, HBD 1, PSA 100.94, QED 0.81
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: PXWMFIUSWQAUPD-MDKPJZGXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.85, ALogP 2.93, HBA 5, HBD 1, PSA 77.15, QED 0.78
Compound (SMILES): CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccnc3F)ccc1O[C@H]1CCOC[C@@H]12
InChIKey: DWEUDIDNAOSEBW-UVFQYZLESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in HEK293 cells expressing APP assessed as reduction in amyloid beta (1 to 40) level after 48 hrs by HTRF assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 382.39, ALogP 1.67, HBA 6, HBD 1, PSA 90.04, QED 0.76
Compound (SMILES): N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OCC1CCOC1
InChIKey: GCYNRWVFAFUJBO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 346.77, ALogP 1.96, HBA 6, HBD 2, PSA 114.02, QED 0.87
Compound (SMILES): Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)cc(C#N)c1OCC1CCOC1
InChIKey: ZDJBPXJWRNMOPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 360.8, ALogP 2.27, HBA 6, HBD 2, PSA 114.02, QED 0.86
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCOC3)c(C(F)(F)F)c2)c(Cl)c(=O)[nH]1
InChIKey: CMUSWEIFTDZTPG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 389.76, ALogP 3.11, HBA 5, HBD 2, PSA 90.23, QED 0.84
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)c(Cl)c(=O)[nH]1
InChIKey: AUDBGOIKEKOXPO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22985
Assay: Inhibition of rat xanthine oxidase
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.76, ALogP 2.99, HBA 6, HBD 2, PSA 99.46, QED 0.79
Compound (SMILES): Nc1nc(-c2ccccc2)c(F)c(=O)[nH]1
InChIKey: FOMOQFZAACKUMD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 205.19, ALogP 1.16, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): Nc1nc(-c2ccccc2)c(-c2ccccc2)c(=O)[nH]1
InChIKey: HVDNXYLJMBRMTI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.3, ALogP 2.69, HBA 3, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2cc(=O)[nH]c(N)n2)c1
InChIKey: MZYUWHOVELMRHJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 212.21, ALogP 0.89, HBA 4, HBD 2, PSA 95.56, QED 0.73
Compound (SMILES): Nc1nc(-c2cccc(C(F)(F)F)c2)cc(=O)[nH]1
InChIKey: HYLJVWDHSDZSRO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 255.2, ALogP 2.04, HBA 3, HBD 2, PSA 71.77, QED 0.82
Compound (SMILES): Nc1nc(-c2cccc(OC(F)(F)F)c2)cc(=O)[nH]1
InChIKey: XPRMWNJSRFZDPS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.2, ALogP 1.92, HBA 4, HBD 2, PSA 81, QED 0.87
Compound (SMILES): Cc1cccc(-c2cc(=O)[nH]c(N)n2)c1
InChIKey: PXJGVCHLTDCJAS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.33, HBA 3, HBD 2, PSA 71.77, QED 0.73
Compound (SMILES): Cc1cc(C#N)cc(-c2cc(=O)[nH]c(N)n2)c1
InChIKey: UQEHOSOZZKMPOP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 226.24, ALogP 1.2, HBA 4, HBD 2, PSA 95.56, QED 0.76
Compound (SMILES): N#Cc1cc(-c2cc(=O)[nH]c(N)n2)cc(C(F)(F)F)c1
InChIKey: HUVKDFUYQUSEDF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 280.21, ALogP 1.91, HBA 4, HBD 2, PSA 95.56, QED 0.83
Compound (SMILES): Nc1nc(-c2ccc(OCc3ccccc3)cc2)cc(=O)[nH]1
InChIKey: LHHJIIASJAPIRE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.33, ALogP 2.6, HBA 4, HBD 2, PSA 81, QED 0.77
Compound (SMILES): CC(C)(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1
InChIKey: CBULDJGSJJMBFT-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.34, ALogP 2.44, HBA 4, HBD 2, PSA 81, QED 0.9
Compound (SMILES): Nc1nc(-c2ccc(OCCCCO)cc2)cc(=O)[nH]1
InChIKey: QEZNWJJXBINYBR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 1.17, HBA 5, HBD 3, PSA 101.23, QED 0.69
Compound (SMILES): Nc1nc(-c2ccc(OCC3CCOC3)cc2)cc(=O)[nH]1
InChIKey: PMDFCZVDZHEPFE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 287.32, ALogP 1.43, HBA 5, HBD 2, PSA 90.23, QED 0.89
Compound (SMILES): CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C#N
InChIKey: JCEKKTBKLGCDMM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 309.33, ALogP 1.8, HBA 6, HBD 2, PSA 128.58, QED 0.89
Compound (SMILES): CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2Cl)cc1C#N
InChIKey: ZYEAQYVCQUGMBF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 318.76, ALogP 2.58, HBA 5, HBD 2, PSA 104.79, QED 0.9
Compound (SMILES): CNc1nc(-c2ccc(OCC(C)C)c(C#N)c2)c(C#N)c(=O)[nH]1
InChIKey: UTRSYENRCPXVTP-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 323.36, ALogP 2.26, HBA 6, HBD 2, PSA 114.59, QED 0.87
Compound (SMILES): N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OCCCCO
InChIKey: LEVILMOHBHMMQJ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.76, ALogP 1.7, HBA 6, HBD 3, PSA 125.02, QED 0.69
Compound (SMILES): N#Cc1cc(-c2nc(N)[nH]c(=O)c2C#N)ccc1OCC1CC1
InChIKey: WUPFZEWFJOWNGF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 307.31, ALogP 1.55, HBA 6, HBD 2, PSA 128.58, QED 0.88
Compound (SMILES): N#Cc1c(-c2ccc(OCC3CCOC3)c(OC(F)(F)F)c2)nc(N)[nH]c1=O
InChIKey: FADPDBVYABDBQI-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 396.33, ALogP 2.2, HBA 7, HBD 2, PSA 123.25, QED 0.79
Compound (SMILES): CC(C)(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1OC(F)(F)F
InChIKey: CJNNMPWWFJQGRZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.34, ALogP 3.21, HBA 6, HBD 2, PSA 114.02, QED 0.84
Compound (SMILES): CC(C)COc1ccc(-c2nc(N)[nH]c(=O)c2C#N)cc1C(F)(F)F
InChIKey: GZDXGHPRJHFTAV-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 352.32, ALogP 2.94, HBA 5, HBD 2, PSA 104.79, QED 0.88
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(=O)[nH]c(N)n2)cc1
InChIKey: UKZUJUCRMXXVRQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Competitive reversible inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.25, ALogP 0.98, HBA 4, HBD 3, PSA 100.87, QED 0.73
Compound (SMILES): c1ccc(-c2nn3c(-c4cnccn4)nnc3s2)cc1
InChIKey: HHUPYLMJHZKQNH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 280.32, ALogP 2.31, HBA 7, HBD 0, PSA 68.86, QED 0.56
Compound (SMILES): O=c1[nH]ccc2nc(-c3cccc(C(F)(F)F)c3)cn12
InChIKey: NAWZOPMRGPVZTA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Competitive inhibition of bovine xanthine oxidase
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 279.22, ALogP 2.71, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): O=c1[nH]cnc2nc(-c3ccc(Br)cc3)cn12
InChIKey: RBHHBLIUKYMCQR-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 291.11, ALogP 1.85, HBA 4, HBD 1, PSA 63.05, QED 0.74
Compound (SMILES): CNc1nc(-c2ccccc2)cc(=O)[nH]1
InChIKey: FCLQUHFGSJNESE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 201.23, ALogP 1.48, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=c1cc(-c2ccccc2)nc(NCc2ccccc2)[nH]1
InChIKey: VUGHSKNAAGOYPL-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.33, ALogP 3.05, HBA 3, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CC(=O)Nc1nc(-c2ccccc2)cc(=O)[nH]1
InChIKey: PYPFWHLLDHWKQH-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.24, ALogP 1.4, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): CS(=O)(=O)Nc1nc(-c2ccccc2)cc(=O)[nH]1
InChIKey: GEYSSFDPGICPJU-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.29, ALogP 0.81, HBA 4, HBD 2, PSA 91.92, QED 0.86
Compound (SMILES): Cn1c(N)nc(-c2ccccc2)cc1=O
InChIKey: YSIQOXUHLACNPW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of C-terminally FLAG-tagged human xanthine oxidase (amino acid 1 to 1333) expressed in baculovirus system after 15 mins by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 201.23, ALogP 1.03, HBA 4, HBD 1, PSA 60.91, QED 0.75
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3cccnc32)n1
InChIKey: ZMKSOIXCKCKMIW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 322.35, ALogP 3.24, HBA 6, HBD 1, PSA 80.9, QED 0.63
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccncc32)n1
InChIKey: VGOASTCNSKMLTL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 322.35, ALogP 3.24, HBA 6, HBD 1, PSA 80.9, QED 0.63
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c(F)cccc32)n1
InChIKey: RKFLMFPQCKQQHU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 339.35, ALogP 3.99, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3cc(F)ccc32)n1
InChIKey: TUEMTQXNGVSWLL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.35, ALogP 3.99, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(F)cc32)n1
InChIKey: PTJGURQEPYHSCM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 339.35, ALogP 3.99, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): Cc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIKey: OGIWGEMPXICWLW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 335.39, ALogP 4.16, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(O)cc32)n1
InChIKey: BWGUWKKGNLMDGN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 337.36, ALogP 3.55, HBA 6, HBD 2, PSA 88.24, QED 0.6
Compound (SMILES): COc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIKey: XHPRMHICBLVABY-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 351.39, ALogP 3.86, HBA 6, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): CCOc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIKey: GHWFUSGGUFQRRC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.41, ALogP 4.25, HBA 6, HBD 1, PSA 77.24, QED 0.57
Compound (SMILES): Nc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIKey: IXTHVBLJAVWPGQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.38, ALogP 3.43, HBA 6, HBD 2, PSA 94.03, QED 0.56
Compound (SMILES): CNc1ccc2c(-c3ccccc3)nn(-c3nc(C(=O)O)cs3)c2c1
InChIKey: DSXPBPUQUOFUDK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.4, ALogP 3.89, HBA 6, HBD 2, PSA 80.04, QED 0.58
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccc(C(F)(F)F)cc32)n1
InChIKey: JELFUQAHMVGHOB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of adenosine A3 receptor (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(F)cc3)c3ccccc32)n1
InChIKey: WOIPROMLNWCBKR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 339.35, ALogP 3.99, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc(F)c3)c3ccccc32)n1
InChIKey: BPWAIGXBRGNTNX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 339.35, ALogP 3.99, HBA 5, HBD 1, PSA 68.01, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(Cl)cc3)c3ccccc32)n1
InChIKey: GTTSBNGDPHICAX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.81, ALogP 4.5, HBA 5, HBD 1, PSA 68.01, QED 0.59
Compound (SMILES): COc1ccc(-c2nn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1
InChIKey: JSVXJPUKWRIIPM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.39, ALogP 3.86, HBA 6, HBD 1, PSA 77.24, QED 0.6
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccc(C(F)(F)F)cc3)c3ccccc32)n1
InChIKey: GEKPHMSJCFJOOX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.36, ALogP 4.87, HBA 5, HBD 1, PSA 68.01, QED 0.54
Compound (SMILES): O=C(O)c1csc(-n2nc(C3=CCCC3)c3ccccc32)n1
InChIKey: QCZYGYYAQNKZOB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 311.37, ALogP 3.75, HBA 5, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(O)c1csc(-n2nc(C3=CCCCC3)c3ccccc32)n1
InChIKey: NHNVUSSWWHEXGI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 325.39, ALogP 4.14, HBA 5, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccsc3)c3ccccc32)n1
InChIKey: CXXPJEFHYWXUSA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.39, ALogP 3.91, HBA 6, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cncnc3)c3ccccc32)n1
InChIKey: CGMFZADGIASPNG-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 323.34, ALogP 2.64, HBA 7, HBD 1, PSA 93.79, QED 0.62
Compound (SMILES): O=C(O)c1csc(-n2nc(N3CCCCC3)c3ccccc32)n1
InChIKey: GKIPMRQCDYDJBV-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 328.4, ALogP 3.17, HBA 6, HBD 1, PSA 71.25, QED 0.8
Compound (SMILES): CC1CCN(c2nn(-c3nc(C(=O)O)cs3)c3ccccc23)CC1
InChIKey: MAQPBLCYWGZBQD-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 342.42, ALogP 3.42, HBA 6, HBD 1, PSA 71.25, QED 0.79
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3ccccc32)n1
InChIKey: BBPQFNXNWBDJGB-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 321.36, ALogP 3.85, HBA 5, HBD 1, PSA 68.01, QED 0.62
Compound (SMILES): O=C(O)c1csc(-n2cc(-c3ccccc3)c3ccccc32)n1
InChIKey: IFDZDDHGORQZBC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 320.37, ALogP 4.45, HBA 4, HBD 1, PSA 55.12, QED 0.61
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c2CCCC3)n1
InChIKey: VSKGTIWLCACUGC-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 325.39, ALogP 3.57, HBA 5, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3ccccc3)c3c2CCCCC3)n1
InChIKey: FNOSXQJNBLJQJP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor assessed as inhibition of PGE-induced effect by reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 339.42, ALogP 3.96, HBA 5, HBD 1, PSA 68.01, QED 0.73
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CNCc3ccccc3)c12
InChIKey: PQBKEUKZUAKYBM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 317.39, ALogP 4.88, HBA 3, HBD 1, PSA 34.4, QED 0.57
Compound (SMILES): CC(C)NCc1cccc2oc3cc(O)ccc3c12
InChIKey: YSJSMIKDJYOSGL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 18360 nM (pChEMBL 4.739999771118164)
Descriptors: MW 255.32, ALogP 3.79, HBA 3, HBD 2, PSA 45.4, QED 0.75
Compound (SMILES): COc1ccc2c(c1)oc1cccc(CN(C(=O)CCO[N+](=O)[O-])C(C)C)c12
InChIKey: KCSKFSLGEVSWQS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.4, ALogP 3.93, HBA 6, HBD 0, PSA 95.05, QED 0.43
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CNC(C)C)c12
InChIKey: RQGBNHOWYVIADD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 50830 nM (pChEMBL 4.289999961853027)
Descriptors: MW 268.36, ALogP 3.83, HBA 2, HBD 2, PSA 37.05, QED 0.75
Compound (SMILES): CCN(CC)Cc1cccc2[nH]c3cc(OC)ccc3c12
InChIKey: YKIZLFFFHDCFQL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 282.39, ALogP 4.17, HBA 2, HBD 1, PSA 28.26, QED 0.76
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CNCc3ccccc3)c12
InChIKey: LPYACEILBZFXJH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 29900 nM (pChEMBL 4.519999980926514)
Descriptors: MW 316.4, ALogP 4.62, HBA 2, HBD 2, PSA 37.05, QED 0.56
Compound (SMILES): CC(C)NCc1cccc2[nH]c3cc(O)ccc3c12
InChIKey: GKPBCVPXONGCPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 17270 nM (pChEMBL 4.760000228881836)
Descriptors: MW 254.33, ALogP 3.52, HBA 2, HBD 3, PSA 48.05, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[nH]c1cccc(CN(C(=O)CCO[N+](=O)[O-])C(C)C)c12
InChIKey: HWCYNJSCBMFYMY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.42, ALogP 3.67, HBA 5, HBD 1, PSA 97.7, QED 0.47
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(C)CC)ccc3n2CCC(C)C)cc1
InChIKey: YKPOQYNBJYATAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.56, ALogP 5.16, HBA 4, HBD 0, PSA 47.36, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)N(Cc1cc(Br)ccc1O)C(c1cc(Br)ccc1O)N2Cc1cc(Br)ccc1O
InChIKey: DRJFKAQEUALKDH-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of fluorogenic substrate V measured for 10 mins by fluorometric analysis
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 706.19, ALogP 7.72, HBA 7, HBD 3, PSA 110.31, QED 0.14
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3cc(Br)ccc3O)n(Cc3cc(Br)ccc3O)c2c1
InChIKey: FAYVDJDMYLGDEB-UHFFFAOYSA-N
Target: Presequence protease, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JRX3
Assay: Agonist activity at human PreP assessed as degradation of fluorogenic substrate V measured for 10 mins by fluorometric analysis
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.15, ALogP 5.6, HBA 6, HBD 2, PSA 101.42, QED 0.27
Compound (SMILES): Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2[N+](=O)[O-])c(C)c1
InChIKey: XDOMLOGIWRZAND-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using poly (rC)/oligo (dG) as template/primer assessed as inhibition of biotin-dUTP incorporation after 1 hr by microtiter plate ELISA reader analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.4, ALogP 5.32, HBA 6, HBD 1, PSA 101.08, QED 0.48
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-]
InChIKey: BTTPRUZXHMBDGY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using poly (rC)/oligo (dG) as template/primer assessed as inhibition of biotin-dUTP incorporation after 1 hr by microtiter plate ELISA reader analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 385.38, ALogP 4.89, HBA 7, HBD 1, PSA 124.87, QED 0.49
Compound (SMILES): Cc1cc(Br)c(Oc2cc(Nc3ccc(C#N)cc3)ncc2[N+](=O)[O-])c(Br)c1
InChIKey: NSZNGEGNOFMAML-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using poly (rC)/oligo (dG) as template/primer assessed as inhibition of biotin-dUTP incorporation after 1 hr by microtiter plate ELISA reader analysis
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 504.14, ALogP 6.23, HBA 6, HBD 1, PSA 101.08, QED 0.33
Compound (SMILES): COc1c(-c2cc(C)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: GETIWNVFROKEKU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 399.43, ALogP 2.96, HBA 7, HBD 2, PSA 120.58, QED 0.54
Compound (SMILES): COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: YWDYCQQNTKFACX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 453.4, ALogP 3.67, HBA 7, HBD 2, PSA 120.58, QED 0.49
Compound (SMILES): COc1c(-c2cc(-c3cccnc3)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)cc2occc12
InChIKey: KVOJQLZIQWXIOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 462.49, ALogP 3.71, HBA 8, HBD 2, PSA 133.47, QED 0.41
Compound (SMILES): COc1c(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)c(O)c(OC)c2occc12
InChIKey: SZFNTEQZZWVASI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 using arachidonic acid as substrate incubated for 10 mins prior to substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.42, ALogP 3.67, HBA 8, HBD 2, PSA 129.81, QED 0.44
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C
InChIKey: PIDFDZJZLOTZTM-KHVQSSSXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (isolate Con1) (HCV)
UniProt: Q9WMX2
Assay: Inhibition of HCV genotype 1b Con1 NS5A expressed in HuH7 cell infected HCV genotype 2a assessed as decrease in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 0.012 nM (pChEMBL 10.920000076293945)
Descriptors: MW 894.13, ALogP 7.69, HBA 9, HBD 4, PSA 178.72, QED 0.13