lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3[nH]ncc23)cc1
InChIKey: OOFJTZQVWIXPHP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.47, ALogP 3.56, HBA 6, HBD 2, PSA 72.97, QED 0.53
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)nc3[nH]ncc23)cc1
InChIKey: KDNSQBSCUAOXCF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.44, ALogP 3.56, HBA 6, HBD 2, PSA 72.97, QED 0.56
Compound (SMILES): Fc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)cc1
InChIKey: SXCANJNHFZQFPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 407.43, ALogP 3.7, HBA 6, HBD 2, PSA 72.97, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(c2nc(Nc3ccc(F)cc3)c3cn[nH]c3n2)CC1
InChIKey: UJJNMVKYNKUIRX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 1378 nM (pChEMBL 5.860000133514404)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): CCN(CC)c1nc(Nc2cccc(OC)c2)c2cn[nH]c2n1
InChIKey: HGLBJEIAVUCWNG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 2084 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.38, ALogP 2.95, HBA 6, HBD 2, PSA 78.96, QED 0.73
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(C)CC3)nc3[nH]ncc23)c1
InChIKey: LOPJVAGARVXXHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human recombinant 5HT-2C receptor expressed in CHOK1 cell membranes after 30 mins
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 339.4, ALogP 1.86, HBA 7, HBD 2, PSA 82.2, QED 0.75
Compound (SMILES): COc1cccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)c1
InChIKey: IXGSJWCUFRFSHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(c4ccc(F)cc4)CC3)nc3[nH]ncc23)cc1
InChIKey: KJMXIYYOCRCVFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human recombinant 5HT-2A receptor expressed in CHOK1 cell membranes after 60 mins
Measurement: IC50 = 696 nM (pChEMBL 6.159999847412109)
Descriptors: MW 419.46, ALogP 3.57, HBA 7, HBD 2, PSA 82.2, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OC(C)C)cc1OC
InChIKey: WEHPOCNINSGWET-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of atypical PKCiota (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.4, ALogP 3.58, HBA 6, HBD 1, PSA 70.78, QED 0.85
Compound (SMILES): COc1ccc(-c2csc(N)c2C(=O)OCc2ccccc2)cc1OC
InChIKey: DXFCCKZJJXVRFH-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.44, ALogP 4.37, HBA 6, HBD 1, PSA 70.78, QED 0.65
Compound (SMILES): COc1cccc(COC(=O)c2c(-c3ccc(OC)c(OC)c3)csc2N)c1
InChIKey: KUYKGKWALOSLME-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of atypical PKCiota (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.47, ALogP 4.38, HBA 7, HBD 1, PSA 80.01, QED 0.59
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N)cc2)csc1N
InChIKey: ZRXWNOGVCDTEHB-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 262.33, ALogP 2.76, HBA 5, HBD 2, PSA 78.34, QED 0.66
Compound (SMILES): CCOC(=O)c1c(-c2ccc(N(C)C)cc2)csc1N
InChIKey: YAZWNGDLKIJVLM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.39, ALogP 3.24, HBA 5, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc3c(c2)OCO3)csc1N
InChIKey: WVUMZXGXSXTSDX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of atypical PKCiota (unknown origin) using CREBtide as substrate incubated for 1 hr measured every 2.5 mins by ADP Quest assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.33, ALogP 2.9, HBA 6, HBD 1, PSA 70.78, QED 0.88
Compound (SMILES): CCOC(=O)c1c(-c2ccc(OC)cc2F)csc1N
InChIKey: CWECPXDZTSQYHR-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of atypical PKCzeta in HEK293 cells assessed as TNF-induced NFkappaB activation incubated for 3 hrs prior to TNF induction measured after 5 hrs by bright-glo luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 295.33, ALogP 3.32, HBA 5, HBD 1, PSA 61.55, QED 0.88
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: HTLYRLFRLVTNIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 364.4, ALogP 2.52, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PKKUPJBNYDTFOM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 433.29, ALogP 3.83, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: QENLVZFJTAHMMQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: FPPPXTWVBWUUER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: YTDZILXNTXIXBP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 380.4, ALogP 2.23, HBA 6, HBD 1, PSA 83.22, QED 0.7
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccc(F)cc2)CC1
InChIKey: RZCLLWVFGVZYFK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2)CC1
InChIKey: SOZXYTKALVQKGY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.46, ALogP 3.3, HBA 5, HBD 0, PSA 62.99, QED 0.48
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: PACATDLNKIJSMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.35, ALogP 4.61, HBA 5, HBD 0, PSA 62.99, QED 0.4
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2F)CC1
InChIKey: DZNHSCYZHTYTCH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.45, ALogP 3.44, HBA 5, HBD 0, PSA 62.99, QED 0.46
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCN(c2ccccc2O)CC1
InChIKey: FBPFFPKWWRMRCJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 408.45, ALogP 3.01, HBA 6, HBD 1, PSA 83.22, QED 0.5
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(Cc2ccccc2)CC1
InChIKey: PVZQZMAYZYAFRR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(Cc2ccccc2)CC1
InChIKey: WWCCTNJSLRMIRU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 405.49, ALogP 4.43, HBA 4, HBD 0, PSA 59.75, QED 0.43
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: JFNNVUVYWSVONQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.46, ALogP 2.95, HBA 5, HBD 1, PSA 71.78, QED 0.65
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)NC1CCN(Cc2ccccc2)CC1
InChIKey: OQQJACYMHXMQOJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.51, ALogP 3.73, HBA 5, HBD 1, PSA 71.78, QED 0.44
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: SFCUHNJETIBXQM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.31, ALogP 3.44, HBA 5, HBD 1, PSA 79.98, QED 0.61
Compound (SMILES): O=C(COc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: OXLYGBFMBXURMS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 413.86, ALogP 3.34, HBA 5, HBD 1, PSA 79.98, QED 0.66
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: OFHHZLOUFGBSEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 486.36, ALogP 4.22, HBA 5, HBD 1, PSA 79.98, QED 0.42
Compound (SMILES): O=C(CCCOc1cc(=O)oc2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RQCRMFIIAOLWJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins prior to substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 441.91, ALogP 4.12, HBA 5, HBD 1, PSA 79.98, QED 0.46
Compound (SMILES): COc1ccc(C(=O)O[C@H]2C[C@H]3[C@]4(C)CO[C@@H](c5ccccc5)O[C@H]4CC[C@]3(C)[C@H]3[C@@H](O)c4c(cc(-c5cccnc5)oc4=O)O[C@]23C)cc1
InChIKey: XIAXCKTUNUGJKS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 679.77, ALogP 6.68, HBA 10, HBD 1, PSA 126.55, QED 0.23
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(Cl)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: JBZIAQMBDHYAAJ-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 684.19, ALogP 7.32, HBA 9, HBD 1, PSA 117.32, QED 0.22
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(C#N)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: XYTSXLWNAAXFIS-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 674.75, ALogP 6.54, HBA 10, HBD 1, PSA 141.11, QED 0.24
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2cccc(Br)c2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: WFUZEGYAYGGPQL-MKSFZIRSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 728.64, ALogP 7.43, HBA 9, HBD 1, PSA 117.32, QED 0.21
Compound (SMILES): C[C@@]12CO[C@@H](c3ccccc3)O[C@H]1CC[C@@]1(C)[C@H]2C[C@H](OC(=O)c2ccc(C=O)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@H](O)[C@H]12
InChIKey: UHTMDUPQTKHTBJ-WVGFPPCDSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT1 (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 677.75, ALogP 6.48, HBA 10, HBD 1, PSA 134.39, QED 0.18
Compound (SMILES): O=C(NCCCCCF)Oc1cccc(C2=NCCO2)c1
InChIKey: PFCJACHHFBAEAO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenates using [3H]anandamide as substrate preincubated for 60 mins by liquid scintillation spectroscopy
Measurement: IC50 = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 294.33, ALogP 2.69, HBA 4, HBD 1, PSA 59.92, QED 0.79
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccc(OC(F)(F)F)cc3)oc2cc1O
InChIKey: PGCBSCVOXKRKBF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 472.8, ALogP 6.46, HBA 4, HBD 2, PSA 79.9, QED 0.33
Compound (SMILES): CC(C)c1ccc(NC(=O)COc2cccc(-c3oc4cc(O)c(C(=O)O)cc4c3C#Cc3cccc(Cl)c3)c2)cc1
InChIKey: PPOLTQDGFSKQGI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 580.04, ALogP 7.7, HBA 5, HBD 3, PSA 109, QED 0.17
Compound (SMILES): CCCNC(=O)COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1
InChIKey: ZAKVHDWXAFAMTH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVJ7
Assay: Inhibition of recombinant VHZ (unknown origin) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 503.94, ALogP 5.46, HBA 5, HBD 3, PSA 109, QED 0.29
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
InChIKey: IIURSEJMCKFEQG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 501.92, ALogP 5.21, HBA 5, HBD 3, PSA 109, QED 0.31
Compound (SMILES): C#Cc1c(-c2ccc(OC(F)(F)F)cc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: CIGQJLGCBGFBJN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate by spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 362.26, ALogP 4.38, HBA 4, HBD 2, PSA 79.9, QED 0.68
Compound (SMILES): O=C1Nc2ccc(I)cc2C(=O)N([C@@H](C(=O)O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: HQEQUYKKMMKSSX-VQTJNVASSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of p53 protein binding to MDM2 (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 581.19, ALogP 5.56, HBA 3, HBD 2, PSA 86.71, QED 0.4
Compound (SMILES): O=C(NC1CCCCC1)C(Cc1ccccc1)n1c(=O)[nH]c2cc(Cl)ccc21
InChIKey: PYBNFOLOUUXRTM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins by fluorescence polarization assay in presence of P4 peptide
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 397.91, ALogP 4.22, HBA 3, HBD 2, PSA 66.89, QED 0.68
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CCCCCNC(=O)c1cc(OCCC(CN)CN)c(OCCC(CN)CN)c(OCCC(CN)CN)c1)C(C)C)C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: GZHDTPNNJPPQMX-HNQOAHQDSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of FTase (unknown origin)-mediated K-Ras4B model peptide KKKKKKSK(Dans)TKCVIM farnesylation by microplate reader analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1030.41
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccccc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: CEOHFPLVFGSEBG-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 419.43, ALogP 4.76, HBA 3, HBD 1, PSA 66.06, QED 0.67
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: IYOICEQASLKVSF-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 437.42, ALogP 4.89, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)nc1)N1c2ccc(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: LBJYPLZODCWHKE-GOSISDBHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 438.41, ALogP 4.29, HBA 4, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2cc(F)ccc21
InChIKey: OUEPYXLGBQMEPH-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1Cc2c[nH]nc2-c2ccc(F)cc21
InChIKey: QIYSNMRDRVCGBC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.8, ALogP 3.58, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)ccc2N1S(=O)(=O)c1ccc(F)cc1
InChIKey: KJJTYBGVOOHTTI-SNVBAGLBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.37, ALogP 3.62, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): C[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: BHPKZTGYPPFGGC-SECBINFHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 429.37, ALogP 4.64, HBA 3, HBD 1, PSA 66.06, QED 0.6
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: FCEYYAAYMFUVEU-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 405.4, ALogP 4.15, HBA 3, HBD 1, PSA 66.06, QED 0.71
Compound (SMILES): O=S(=O)(c1ccc(C(F)(F)F)cc1)N1c2cc(F)c(F)cc2-c2n[nH]cc2[C@H]1C1CC1
InChIKey: XODSHWXKSMPDRP-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase in human IMR32 cell membrane using Notch as substrate after 2 hrs by ELISA
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 455.41, ALogP 5.03, HBA 3, HBD 1, PSA 66.06, QED 0.56
Compound (SMILES): CC(C)[C@@H]1c2c[nH]nc2-c2cc(F)c(F)cc2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: FEHJQIXPWCMXDA-LJQANCHMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of partially purified human gamma-secretase-mediated cleavage of MBP-APPc125Sw fusion protein measured after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.42, ALogP 5.28, HBA 3, HBD 1, PSA 66.06, QED 0.54
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: HFRQXCHDKWDRKU-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of wild type recombinant human thrombin expressed in BHK cells using S2238 as substrate after overnight incubation at 25 degC
Measurement: IC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 826.78, ALogP 7.13, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OCc5oc6cc(OCC)c(OS(=O)(=O)[O-])cc6c5C(=O)OCC)cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: CWMXHCYBMZHUFV-UHFFFAOYSA-M
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to fluorescein-EGR-labeled human factor-11a by fluorescence spectroscopic analysis
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 840.81, ALogP 7.52, HBA 17, HBD 1, PSA 228.07, QED 0.05
Compound (SMILES): O=C1OCc2ccc(OCc3ccc(C(F)(F)F)cc3)cc21
InChIKey: HSTJKFDGUZMVEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant monoamine oxidase-B using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 308.25, ALogP 3.95, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): O=C(NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2
InChIKey: QUWFBAJQLUHXBF-FQEVSTJZSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 472.97, ALogP 3.15, HBA 6, HBD 3, PSA 91.26, QED 0.57
Compound (SMILES): O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: QUWJHBYTQZGSSF-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 504.99, ALogP 2.9, HBA 6, HBD 2, PSA 82.47, QED 0.63
Compound (SMILES): O=C(c1cc(Cl)c(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: XWVFBOZRYAJUFX-OALUTQOASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 537.44, ALogP 3.12, HBA 7, HBD 3, PSA 102.7, QED 0.52
Compound (SMILES): O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1
InChIKey: JDTCZRQCZFSKET-SFTDATJTSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at CCR1 in human THP1 cells assessed as inhibition of MIP-1alpha-induced chemotaxis after 2 hrs by fluorescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503, ALogP 2.46, HBA 7, HBD 3, PSA 102.7, QED 0.56
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: KUTOCKQHRCPVRP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 483.62, ALogP 6.2, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccn2)s1)c1ccco1
InChIKey: RHHZLCANIMVIGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1)c1ccco1
InChIKey: AEYQFNIOBKLRKL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.41, ALogP 4.28, HBA 6, HBD 1, PSA 85.09, QED 0.53
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccco1
InChIKey: KSEMQTMYQFMLHK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2ccncc2)s1)c1ccco1
InChIKey: JYWRUTSZHRUZDL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 347.4, ALogP 4.72, HBA 5, HBD 1, PSA 68.02, QED 0.58
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: BDBLPSCDXAOZCX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.55, ALogP 5.53, HBA 8, HBD 2, PSA 106.93, QED 0.38
Compound (SMILES): Nc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)nc2sc3c(c12)CCCC3
InChIKey: SKIHJYAJHQMTPW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 473.58, ALogP 5.79, HBA 8, HBD 2, PSA 106.93, QED 0.34
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1
InChIKey: DDDMPSVRAPVZGB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 536 nM (pChEMBL 6.269999980926514)
Descriptors: MW 407.46, ALogP 3.16, HBA 9, HBD 2, PSA 123.06, QED 0.52
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccco4)nc3-c3ccccc3)[nH]c(=O)c2c1C
InChIKey: LSVXWXUOGPINSV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 5.24, HBA 7, HBD 2, PSA 100.88, QED 0.39
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(-c2nc3ccccc3c(=O)[nH]2)s1)c1ccco1
InChIKey: WFYZHPLUVYGAJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 414.45, ALogP 4.56, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccn3)s2)cc1
InChIKey: HWAUTVYDPTUGOR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3cccnc3)s2)cc1
InChIKey: OGFOEXOGICQACP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 415.47, ALogP 4.7, HBA 6, HBD 1, PSA 81.18, QED 0.46
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: PMVWRANITNYUHW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 475.53, ALogP 3.14, HBA 10, HBD 2, PSA 136.22, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)nc(N(C)C)n3)s2)cc1
InChIKey: AOXGNJOJNWIKAH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.53, ALogP 3.87, HBA 8, HBD 2, PSA 109.92, QED 0.49
Compound (SMILES): CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1
InChIKey: NMBGIAJFOLFEJN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 567 nM (pChEMBL 6.25)
Descriptors: MW 417.5, ALogP 3.56, HBA 8, HBD 2, PSA 109.92, QED 0.51
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: HMKDJAMSYYNNBT-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.61, ALogP 5.94, HBA 8, HBD 2, PSA 103.02, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c(C)c(C)sc4n3)s2)cc1
InChIKey: SZQJVPMLURSEFZ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.61, ALogP 6.24, HBA 7, HBD 2, PSA 93.79, QED 0.32
Compound (SMILES): Cc1sc2nc(-c3sc(NC(=O)c4ccccc4)nc3-c3ccccc3)nc(N)c2c1C
InChIKey: IOFHBCAHHWKXDN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 457.58, ALogP 5.93, HBA 7, HBD 2, PSA 93.79, QED 0.35
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: RJQNKCLRGAZXPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 6.2, HBA 8, HBD 2, PSA 103.02, QED 0.29
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(-c3nc(N)c4c5c(sc4n3)CCCC5)s2)cc1
InChIKey: SEVDLEUJLNRULN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 497.65, ALogP 6.5, HBA 7, HBD 2, PSA 93.79, QED 0.3
Compound (SMILES): O=C1OCc2ccc(OCCCc3ccccc3)cc21
InChIKey: CTNLLIXBFZIPOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant monoamine oxidase-B assessed as kynuramine conversion to 6-hydroxyquinoline after 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 268.31, ALogP 3.37, HBA 3, HBD 0, PSA 35.53, QED 0.62
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](N2CNc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YGWIAZMCWHFUNU-RQXXJAGISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 501.54, ALogP -0.5, HBA 11, HBD 7, PSA 195.19, QED 0.22
Compound (SMILES): C[C@H](NC[C@H](O)CP(=O)(O)CC1CCCCC1)c1ccc(Cl)c(Cl)c1.Cl
InChIKey: ZQCFHOVIXCJPLE-LINSIKMZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 1110.2 nM (pChEMBL 5.960000038146973)
Descriptors: MW 408.31, ALogP 4.86, HBA 3, HBD 3, PSA 69.56, QED 0.54
Compound (SMILES): O=c1c2ccccc2sn1CCc1ccccc1
InChIKey: VUMUTUGUKRGYGW-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL C201A/C208A mutant expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 604.7 nM (pChEMBL 6.21999979019165)
Descriptors: MW 255.34, ALogP 3.31, HBA 3, HBD 0, PSA 22, QED 0.7
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)F)n3)(CC1)CC2
InChIKey: AHAIJYTWSYJSSZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human microsomal 11beta-HSD2 assessed as inhibition of conversion of radiolabeled cortisone to radiolabeled cortisol by cell-based assay
Measurement: IC50 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.44, ALogP 5.54, HBA 6, HBD 0, PSA 69.63, QED 0.47
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3ccnc3)=CC[C@@H]12
InChIKey: PRBTWKCJXZGRAL-BLQWBTBKSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 using 17alpha-hydroxypregnenolone substrate
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 338.5, ALogP 4.66, HBA 3, HBD 1, PSA 38.05, QED 0.76
Compound (SMILES): CC(=O)Nc1nc(CCc2ccc(Cc3c[nH]c(N)n3)cc2)cs1.Cl
InChIKey: XYQWAISRHSHNND-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of human VAP-1 expressed in CHO cells using [14C]-benzylamine as substrate preincubated for 30 mins prior to substrate addition measured after 1 hr by scintillation spectrometric analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 341.44, ALogP 2.78, HBA 5, HBD 3, PSA 96.69, QED 0.64
Compound (SMILES): CCC(CC)C(=O)Nc1cc(NC(=O)/C=C/c2ccc(O)c(O)c2)ccc1OCC(=O)O
InChIKey: RNRBDZLIEZJZLN-UXBLZVDNSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/chicken/Sandong/Li/2008(H9N2)) neuraminidase N2 using 4-MU-NANA as substrate after 5 mins by fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 442.47, ALogP 3.59, HBA 6, HBD 5, PSA 145.19, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QPJDGIIOGMCKTH-KGXGESDWSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 327.34, ALogP 1.92, HBA 4, HBD 4, PSA 106.86, QED 0.48
Compound (SMILES): O=C1N/C(=N/c2ccccc2F)S/C1=C\c1ccc(C(=O)O)cc1
InChIKey: SYCKPHBALHXMIR-ZROIWOOFSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ES90
Assay: Agonist activity at mouse GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.35, ALogP 3.42, HBA 4, HBD 2, PSA 78.76, QED 0.84
Compound (SMILES): COC(=O)CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12
InChIKey: LAYJYCGUQOCKGQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.24, ALogP 0.99, HBA 6, HBD 2, PSA 122.91, QED 0.64
Compound (SMILES): O=C(O)c1cc(=O)c2cccc(NC(=O)C3CCCCC3)c2o1
InChIKey: BIOOWBMSUVVROD-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 315.33, ALogP 3.01, HBA 4, HBD 2, PSA 96.61, QED 0.91
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2c1
InChIKey: DQPJQHLZZHUOLW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 359.34, ALogP 3.9, HBA 4, HBD 2, PSA 96.61, QED 0.58
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc2ccccc2n1
InChIKey: CKKVVXBKJMOMEW-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 360.33, ALogP 3.29, HBA 5, HBD 2, PSA 109.5, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)c1
InChIKey: WHAKPQXYCNZHOL-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 323.3, ALogP 3.05, HBA 4, HBD 2, PSA 96.61, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: OVNIVCKVZJXFDK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 339.3, ALogP 2.75, HBA 5, HBD 2, PSA 105.84, QED 0.76
Compound (SMILES): O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1ccc(Br)cc1
InChIKey: LWTBPAAWGPZGIF-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 804 nM (pChEMBL 6.090000152587891)
Descriptors: MW 388.17, ALogP 3.51, HBA 4, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3cccc(Cl)c3Cl)c2o1
InChIKey: KUDAYHWNNMDPMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(O)c1cc(=O)c2cc(F)cc(NC(=O)c3ccc(Cl)cc3Cl)c2o1
InChIKey: KBMRILYJLACQHU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35b expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): O=C(Nc1cc(F)cc2c(=O)cc(C(=O)O)oc12)c1ccc(Cl)c(Cl)c1
InChIKey: FKKZFNANBDRYQO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 396.16, ALogP 4.19, HBA 4, HBD 2, PSA 96.61, QED 0.69
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)cc3c(=O)cc(C(=O)O)oc23)cc1
InChIKey: AUJZEJXAHZISEO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO cells assessed as induction of beta-arrestin recruitment after 90 mins by beta-galactosidase reporter gene assay
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 357.29, ALogP 2.89, HBA 5, HBD 2, PSA 105.84, QED 0.74
Compound (SMILES): O=C(Nc1cc(Cl)cc2c(=O)cc(C(=O)O)oc12)c1ccccc1
InChIKey: BOMURAGUSJCHFQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 343.72, ALogP 3.4, HBA 4, HBD 2, PSA 96.61, QED 0.76