lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(I)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: XPVPYSHGMNYJDR-JAIQZWGSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.32, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](CO)(C4)C3)C1
InChIKey: OMHBDFLGWZXMSG-UUFXQWAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.51, ALogP 2.91, HBA 5, HBD 2, PSA 88.1, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(C)(C)O)(C4)C3)C1
InChIKey: ZCQXBBVNHQBPQI-BRSYGMCKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 422.57, ALogP 3.69, HBA 5, HBD 2, PSA 88.1, QED 0.72
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc2[nH]ccc12
InChIKey: QAGFDTOVQKCZRK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response assay for antagonists of the orexin 1 receptor (OX1R; HCRTR1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID434989, AID435008, AID463079, AID485270, AID492963, AID492964, AID492965, AID493232, AID504717, AID504718]
Measurement: IC50 = 14009 nM (pChEMBL 4.849999904632568)
Descriptors: MW 439.5, ALogP 5.32, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cc2ccccc2s1
InChIKey: DEFCRCHSGYRKLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.55, ALogP 6.06, HBA 7, HBD 0, PSA 65.22, QED 0.18
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@H]3C)cnc21
InChIKey: RSUUBVNWOXRKNO-QGZVFWFLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 460.54, ALogP 3.61, HBA 7, HBD 1, PSA 113.14, QED 0.54
Compound (SMILES): COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCC[C@@H]3C)cnc21
InChIKey: RSUUBVNWOXRKNO-KRWDZBQOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Antagonist activity at rat A2A receptor by cAMP functional assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 460.54, ALogP 3.61, HBA 7, HBD 1, PSA 113.14, QED 0.54
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(/C=C/CCCO)c2)N=C1N
InChIKey: AVTLPQHFOWVUGZ-XRRIUQSZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 415.44, ALogP 3.1, HBA 5, HBD 2, PSA 88.15, QED 0.65
Compound (SMILES): C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: SFYRCFTWDHROKH-LJQANCHMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 355.34, ALogP 2.3, HBA 4, HBD 1, PSA 67.92, QED 0.86
Compound (SMILES): CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)N=C(N)N(C)C2=O)ccc1F
InChIKey: GASOVDDSXLJYME-HSZRJFAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 429.44, ALogP 3.92, HBA 4, HBD 1, PSA 67.92, QED 0.73
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2ccc(F)c(C#CCCCF)c2)N=C1N
InChIKey: ZSIZOKHLIKKQIV-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.41, ALogP 3.56, HBA 4, HBD 1, PSA 67.92, QED 0.43
Compound (SMILES): Cc1c(C(=O)NCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: HRZCRLOCDHAARI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 518.64, ALogP 3.32, HBA 6, HBD 2, PSA 106.66, QED 0.39
Compound (SMILES): COc1cc(-c2ccccc2)ccc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: DATCFVVEPPDLRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CC(OC(=O)c1cc2c(cn1)[nH]c1ccccc12)c1ccccc1
InChIKey: FKRRGAJQEMJONC-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.63, HBA 3, HBD 1, PSA 54.98, QED 0.56
Compound (SMILES): C[C@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-QMMMGPOBSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: BQQWUPDASBWFAH-QPNUNLENSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.74, ALogP 6.31, HBA 5, HBD 2, PSA 75.99, QED 0.33
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(Cl)c3)c(CN)c(C)nc2n1
InChIKey: VOIZMTCGVKBUCQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 413.31, ALogP 5.15, HBA 5, HBD 1, PSA 65.44, QED 0.5
Compound (SMILES): COc1ccccc1-c1cn2c(-c3cccc(F)c3)c(CN)c(C)nc2n1
InChIKey: STJFISCADFIYRS-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 362.41, ALogP 3.98, HBA 5, HBD 1, PSA 65.44, QED 0.6
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)c[nH]c3c2)CC1
InChIKey: NAZKNCWBUXRZAC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 368.53, ALogP 3.32, HBA 3, HBD 1, PSA 42.58, QED 0.9
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(Nc3cccc4ocnc34)n2)c1
InChIKey: OLKHEIVNVLUUAG-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 381.42, ALogP 3.51, HBA 8, HBD 2, PSA 110.01, QED 0.54
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCOCC3(C)C)ns2)n1
InChIKey: SGRYPBLWIZFTHU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 424.53, ALogP 3.24, HBA 9, HBD 2, PSA 96.26, QED 0.51
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cnc(-c3ccc(OC(F)(F)F)cc3)o2)c1
InChIKey: YXVUTFYHKBJJGL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2coc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: KCCVSMYYGNCIPX-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 376.33, ALogP 5.11, HBA 4, HBD 1, PSA 64.36, QED 0.69
Compound (SMILES): COC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: IUENSEDRGKTRGA-IQCGEYIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 505.66, ALogP 3.75, HBA 6, HBD 0, PSA 78.87, QED 0.6
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: MKIVNRWVNSAMHK-IQCGEYIDSA-N
Target: C-C motif chemokine 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P13501
Assay: Inhibition of RANTES
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.72, ALogP 2.94, HBA 6, HBD 0, PSA 86.71, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cc(Cl)cc(Cl)c3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: SBTNEORCINBHSE-ZBKNUEDVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 539.31, ALogP 7.07, HBA 4, HBD 0, PSA 51.13, QED 0.25
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(Br)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: ZFLDRSLDAAWOER-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 549.32, ALogP 6.52, HBA 4, HBD 0, PSA 51.13, QED 0.26
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-GGSCPBHOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C(N)=O)(C4)C3)C1
InChIKey: VHQZXUBTPDOCIZ-NWKYCVICSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 407.51, ALogP 2.4, HBA 5, HBD 2, PSA 110.96, QED 0.75
Compound (SMILES): CC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: RIIMHERUTFJZHJ-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 369.37, ALogP 2.69, HBA 4, HBD 1, PSA 67.92, QED 0.84
Compound (SMILES): CCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: AIUNZLDXXBFOSW-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.4, ALogP 3.08, HBA 4, HBD 1, PSA 67.92, QED 0.83
Compound (SMILES): CC#Cc1cc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)ccc1F
InChIKey: NDAQOTDOXUWRAJ-HXUWFJFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.36, ALogP 2.83, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN2CCOCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RNVCNJNMDXFPJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 532.67, ALogP 3.71, HBA 6, HBD 2, PSA 106.66, QED 0.34
Compound (SMILES): Cc1c(C(=O)NCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: AZGMUHIQNYBMER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 502.64, ALogP 4.06, HBA 5, HBD 2, PSA 97.43, QED 0.38
Compound (SMILES): C[C@@H](OC(=O)c1cc2c(cn1)[nH]c1ccccc12)C(F)(F)F
InChIKey: ISJKPUWGGXLQCI-MRVPVSSYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 343.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 308.26, ALogP 3.82, HBA 3, HBD 1, PSA 54.98, QED 0.73
Compound (SMILES): C#Cc1ccc2c(c1)c1cc(C(=O)OC(C)(C)C)ncc1n2C(=O)OC(C)(C)C
InChIKey: ZUUXQQXURVQFGG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-2-beta-3-gamma-2 receptor expressed in HEK cells by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.46, ALogP 4.91, HBA 6, HBD 0, PSA 70.42, QED 0.43
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)Cc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: ZIIYQMXQGYNGSO-QGFKTNLFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 534.74, ALogP 6.15, HBA 5, HBD 3, PSA 79.15, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)c1nc2ccc(OC)cc2c(Nc2ccc(OC)cc2)c1Cl
InChIKey: DPSHILIRGGPLQK-UHFFFAOYSA-N
Target: Calpain-2 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P43367
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Calpain Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1236 (Primary screen preceding this confirmatory assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.86, ALogP 5.54, HBA 7, HBD 1, PSA 78.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(F)c3)c(CN)c(C)nc2n1
InChIKey: LMLCTSYWNQYECG-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.85, ALogP 4.63, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C)c(F)c3)c(CN)c(C)nc2n1
InChIKey: FSDYNCFUOXFLKJ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.44, ALogP 4.29, HBA 5, HBD 1, PSA 65.44, QED 0.58
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCOCC4)c[nH]c3c2)CC1
InChIKey: DVMOGWUYRLHLIX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 370.5, ALogP 2.17, HBA 4, HBD 1, PSA 51.81, QED 0.9
Compound (SMILES): CN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIKey: VPLVGQXSWQPIQO-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 432.89, ALogP 3.77, HBA 8, HBD 1, PSA 93.65, QED 0.65
Compound (SMILES): CONC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KZVTVRBLIPGVFA-BDANYOJNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human recombinant 11beta-HSD1 expressed in HEK293 cells assessed as conversion of [1,2-3H]-cortisone to cortisol by scintillation counting
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 499.74, ALogP 6.01, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCCCC3(C)C)ns2)n1
InChIKey: VNVLNNHKVAWQGQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 422.56, ALogP 4.39, HBA 8, HBD 2, PSA 87.03, QED 0.5
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(C)CC3)ns2)n1
InChIKey: YPXKUGBQIUIMTA-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 409.52, ALogP 2.38, HBA 9, HBD 2, PSA 90.27, QED 0.52
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nc(-c3ccc(OC(F)(F)F)cc3)no2)c1
InChIKey: MVGGMGIREUKECP-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 377.32, ALogP 4.5, HBA 5, HBD 1, PSA 77.25, QED 0.72
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2csc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: SQMRGZVDASANKI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.4, ALogP 5.58, HBA 4, HBD 1, PSA 51.22, QED 0.63
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(=O)(=O)C(C)C)CC3)C[C@H]2C1
InChIKey: YWUQJCUUNVCNFS-FITHBNAOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 553.77, ALogP 3.72, HBA 6, HBD 0, PSA 86.71, QED 0.5
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(I)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: FZWUODHICMKMCQ-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 596.32, ALogP 6.37, HBA 4, HBD 0, PSA 51.13, QED 0.19
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: RAEULTGECABMIB-NDENLUEZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 514.43, ALogP 5.46, HBA 5, HBD 1, PSA 88.43, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(=O)O[C@H]2C3CC4CC2C[C@](C#N)(C4)C3)C1
InChIKey: CBTVRLOVCKXLPL-UUFXQWAESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.5, ALogP 3.44, HBA 5, HBD 1, PSA 91.66, QED 0.78
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4nccc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: DVTGTHNYDDOEIF-PLYQKJOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 453.47, ALogP 2.8, HBA 6, HBD 2, PSA 110.44, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccccc1
InChIKey: ZANDCCMLBMLTSB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.46, ALogP 4.84, HBA 6, HBD 0, PSA 65.22, QED 0.27
Compound (SMILES): O=C(NCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: PIGCMQJSUGPKFX-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 405.5, ALogP 4.48, HBA 6, HBD 1, PSA 68.02, QED 0.39
Compound (SMILES): CCCC#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: GRSRJXGZMHCKBH-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 397.43, ALogP 3.47, HBA 4, HBD 1, PSA 67.92, QED 0.79
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCF)c2)N=C1N
InChIKey: ISEUMJDSFGLAOC-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 387.36, ALogP 2.64, HBA 4, HBD 1, PSA 67.92, QED 0.82
Compound (SMILES): Cc1c(C(=O)NCCCN(C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: NEUZRRALKRBPKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 516.67, ALogP 4.45, HBA 5, HBD 2, PSA 97.43, QED 0.32
Compound (SMILES): Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: VKJNWDURLKJQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 514.65, ALogP 4.15, HBA 5, HBD 1, PSA 88.64, QED 0.43
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3cccc(OC(C)C)c3c2c1C
InChIKey: VMDUABMKBUKKPG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Agonist activity at human recombinant GABAA alpha-1-beta-3-gamma-2 receptor expressed in Xenopus oocytes at 1 to 10 uM by patch clamp technique
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 312.37, ALogP 3.99, HBA 4, HBD 1, PSA 64.21, QED 0.74
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: RWAPELCWQCRUFU-JKNLKRECSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 548.76, ALogP 6.54, HBA 5, HBD 3, PSA 79.15, QED 0.2
Compound (SMILES): Cc1ccccc1Nc1nc(-c2ccccc2)c(C(=O)Nc2cccnc2)s1
InChIKey: UMDYWJMXLQFIAV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: ZYIZUKLWBDRLLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 409.85, ALogP 4.68, HBA 5, HBD 1, PSA 102.98, QED 0.66
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(C(F)(F)F)c(F)c3)c(CN)c(C)nc2n1
InChIKey: VUEZMYBXEYQCHC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 430.4, ALogP 5, HBA 5, HBD 1, PSA 65.44, QED 0.46
Compound (SMILES): COc1ccccc1-c1cn2c(-c3ccc(Cl)c(C(F)(F)F)c3)c(CN)c(C)nc2n1
InChIKey: GXEKVCVZSNLQEQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 446.86, ALogP 5.51, HBA 5, HBD 1, PSA 65.44, QED 0.45
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)C)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: NVDJSAWSIQVXTB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.36, ALogP 3.69, HBA 4, HBD 0, PSA 69.88, QED 0.83
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)CCN(C)C)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: QFKLVGHIGYFYJD-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.45, ALogP 3.62, HBA 5, HBD 0, PSA 73.12, QED 0.69
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1
InChIKey: GHFVTTNBOLMPRU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity against human histamine H3 receptor
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 446.62, ALogP 2.6, HBA 6, HBD 0, PSA 65.86, QED 0.71
Compound (SMILES): COc1cccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)c1
InChIKey: RXFRPDBUNFLLMH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc3c(N)c(C(=O)NCc4ccc(Cl)cc4)sc3n2)cc1
InChIKey: NPXAYALGNZFOHV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 423.93, ALogP 5.14, HBA 5, HBD 2, PSA 77.24, QED 0.47
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(N(CC#N)c3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: MGFILPDZSBIARL-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 457.9, ALogP 3.67, HBA 9, HBD 1, PSA 117.44, QED 0.55
Compound (SMILES): COCCN(c1ccnc(Nc2cccc(S(C)(=O)=O)c2)n1)c1c(Cl)ccc2c1OCO2
InChIKey: SBGCOTWVZIWEKM-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 476.94, ALogP 3.79, HBA 9, HBD 1, PSA 102.88, QED 0.52
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1)NCc1ccco1
InChIKey: NLRRMYLAONBHPG-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 536.69, ALogP 4.43, HBA 11, HBD 2, PSA 112.31, QED 0.3
Compound (SMILES): CCOC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: AJAPUOJXCNFBFT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 467.56, ALogP 2.9, HBA 10, HBD 2, PSA 116.57, QED 0.44
Compound (SMILES): CC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: PZKORJAOFPIYNQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 437.53, ALogP 2.29, HBA 9, HBD 2, PSA 107.34, QED 0.49
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2nsc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: VSNJWSYUSIWFGS-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.39, ALogP 4.97, HBA 5, HBD 1, PSA 64.11, QED 0.68
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: ZAXMOONEIUJTOM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 by electrophysiology
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.36, ALogP 4.91, HBA 4, HBD 1, PSA 64.11, QED 0.69
Compound (SMILES): CCC(=O)N1CCC(C(CCN2C[C@@H]3CN(C(=O)c4c(C)ncnc4C)C[C@@H]3C2)c2ccccc2)CC1
InChIKey: MLRSFEBXUGRGTR-ZVBBVAIHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 503.69, ALogP 3.92, HBA 5, HBD 0, PSA 69.64, QED 0.57
Compound (SMILES): Cc1cc(=O)oc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: NTXQSFSEZXNHJY-IQCGEYIDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.71, ALogP 3.11, HBA 6, HBD 0, PSA 91.14, QED 0.54
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3ccc(NS(C)(=O)=O)cc3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: AMIXOSBSYNUFTI-BKUYFWCQSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 563.53, ALogP 5.13, HBA 6, HBD 1, PSA 97.3, QED 0.3
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ccnc(C(F)(F)F)n4)C1)C(C3)C2
InChIKey: ZFXRAWMPGVEBDT-PLYQKJOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.47, ALogP 2.8, HBA 6, HBD 2, PSA 110.44, QED 0.73
Compound (SMILES): Cc1cc(N[C@@H]2CCN(C(=O)O[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)C2)nc(C)n1
InChIKey: DAWLFKQCVONEDS-DOVRNEMHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.52, ALogP 2.4, HBA 6, HBD 2, PSA 110.44, QED 0.78
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1cccc(F)c1
InChIKey: ZAZXFGXODMEUJQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.45, ALogP 4.98, HBA 6, HBD 0, PSA 65.22, QED 0.26
Compound (SMILES): O=C(OCC#CCNc1nnc(-c2cccc3ccccc23)o1)c1cccs1
InChIKey: DJSIGLPERWIWQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.44, ALogP 4.22, HBA 7, HBD 1, PSA 77.25, QED 0.41
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: JFVCKHOQNLFVNL-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 444.39, ALogP 3.82, HBA 5, HBD 1, PSA 80.81, QED 0.49
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCF)c2)N=C1N
InChIKey: ONIZYHRXWWCZPM-OAQYLSRUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in CHO cells assessed as reduction in amyloid beta level by sandwich ELISA
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 401.39, ALogP 3.03, HBA 4, HBD 1, PSA 67.92, QED 0.78
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)N=C1N
InChIKey: GABMJOBOOPAAAJ-HSZRJFAPSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 429.44, ALogP 3.81, HBA 4, HBD 1, PSA 67.92, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCCN2CCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: ILTCNPRHWNWLRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 604 nM (pChEMBL 6.21999979019165)
Descriptors: MW 528.68, ALogP 4.59, HBA 5, HBD 2, PSA 97.43, QED 0.35
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3OC)CC2)c1
InChIKey: ONTSMJZUEVWBHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]lysergide from rat recombinant 5-HT7 receptor expressed in HEK293 cell membranes incubated for 60 mins by radioligand binding assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 326.44, ALogP 3.07, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: FBUJDFXXNNULOB-PTYUOYDSSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 562.79, ALogP 6.93, HBA 5, HBD 3, PSA 79.15, QED 0.18
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChIKey: HTDSMOBGCNRBHQ-RMKNXTFCSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/08/2009(H1N1)) wild type neuraminidase expressed in human 293T cells after 30 mins by spectrofluorimetric analysis
Measurement: IC50 = 8150 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.34, ALogP 3.32, HBA 5, HBD 3, PSA 86.99, QED 0.6
Compound (SMILES): C=CS(=O)(=O)c1ccc(OC)c(/N=N/c2c(O)ccc3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1
InChIKey: YXZOMAMIMXZGQS-QZQOTICOSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human GST-tagged PRMT1-mediated arginine methylation expressed in Escherichia coli BL21 (DE3) using H4(1-20) and [14C]-AdoMet by scintillation counting
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 528.54, ALogP 3.38, HBA 10, HBD 3, PSA 197.06, QED 0.3
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(C)cc(C)cc3C)c(CN)c(C)nc2n1
InChIKey: JHNQGPSFJKISPR-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.5, ALogP 4.76, HBA 5, HBD 1, PSA 65.44, QED 0.55
Compound (SMILES): COc1ccccc1-c1cn2c(-c3c(F)cc(C)cc3F)c(CN)c(C)nc2n1
InChIKey: YPYPVRFZWSEXSI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 after 15 mins by para-nitroaniline release assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 394.43, ALogP 4.43, HBA 5, HBD 1, PSA 65.44, QED 0.56
Compound (SMILES): CCCc1cc(-c2cc(C(=O)N(C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1
InChIKey: MQWFPEJVMZVZBQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 438.45, ALogP 5.26, HBA 4, HBD 0, PSA 69.88, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(Nc2nccc(N(CCO)c3c(Cl)ccc4c3OCO4)n2)c1
InChIKey: VWLBBUUEBWHUIC-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.92, ALogP 3.14, HBA 9, HBD 2, PSA 113.88, QED 0.55
Compound (SMILES): c1cc(Nc2ccnc(Nc3cc(N4CCOCC4)cc(N4CCOCC4)c3)n2)c2cn[nH]c2c1
InChIKey: VDTQYGNZODTYOJ-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 autophosphorylation expressed in CHOK1 cells
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 472.55, ALogP 3.51, HBA 9, HBD 3, PSA 103.46, QED 0.39
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: RTRQMLYKKATHQJ-XWEVEMRCSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 10970 nM (pChEMBL 4.960000038146973)
Descriptors: MW 511.75, ALogP 6.38, HBA 4, HBD 1, PSA 86.46, QED 0.44
Compound (SMILES): Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(CN3CCN(S(C)(=O)=O)CC3)ns2)n1
InChIKey: ONYIWGBSXPBLPW-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 473.59, ALogP 1.71, HBA 10, HBD 2, PSA 124.41, QED 0.43
Compound (SMILES): CCNC(=O)N1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)CC1
InChIKey: JEOMHHXIOCXPPI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B
Measurement: IC50 <= 13 nM (pChEMBL 7.886000156402588)
Descriptors: MW 466.58, ALogP 2.48, HBA 9, HBD 3, PSA 119.37, QED 0.4
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)c1
InChIKey: CRWGPWWLHMHOMR-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(OC(F)(F)F)cc3)c2)c1
InChIKey: QLGKRCSGYMDFCH-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human NaV1.8 by electrophysiology
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 386.37, ALogP 5.52, HBA 3, HBD 1, PSA 51.22, QED 0.64
Compound (SMILES): Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(C(=O)C(C)C)CC3)C[C@H]2C1
InChIKey: YPOQZYAEUURBAA-FITHBNAOSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 517.72, ALogP 4.17, HBA 5, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): Cc1cc(C#N)nc(C)c1C(=O)N1C[C@H]2CN(CCC(c3ccccc3)C3CCN(S(C)(=O)=O)CC3)C[C@H]2C1
InChIKey: RUGPFTCINDXZAE-XFAILSGYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of CCR5 by cell-cell fusion inhibition assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 549.74, ALogP 3.42, HBA 6, HBD 0, PSA 97.61, QED 0.53
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3nc4ccccc4s3)N=C2C(F)(F)F)cc1OCc1ccc(F)cc1
InChIKey: UKOTWXCSZFGHDJ-PDGQHHTCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.5, ALogP 6.37, HBA 6, HBD 0, PSA 64.02, QED 0.22
Compound (SMILES): COc1ccc(/C=C2\C(=O)N(c3cccc(Br)c3)N=C2C)cc1OCc1ccc(F)cc1
InChIKey: LOYNUJBCMHBBJT-UUYOSTAYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3' processing activity
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.35, ALogP 5.98, HBA 4, HBD 0, PSA 51.13, QED 0.4
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4nnc(C(F)(F)F)s4)C1)C(C3)C2
InChIKey: JEIBHMSJAGIVPF-LKNGDYOVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 459.49, ALogP 2.86, HBA 7, HBD 2, PSA 110.44, QED 0.72
Compound (SMILES): NC(=O)[C@]12CC3CC(C1)[C@@H](OC(=O)N1CC[C@@H](Nc4ncccc4C(F)(F)F)C1)C(C3)C2
InChIKey: SBCGRJJTBCEEND-PYEGBPRMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11betaHSD1 in human platelet assessed as [3H]-cortisone to [3H]-cortisol by microscintillation plate reader
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 452.48, ALogP 3.4, HBA 5, HBD 2, PSA 97.55, QED 0.73
Compound (SMILES): O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc(F)c(F)c1
InChIKey: PZFJYEFQIBGVIN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of human N-terminal His6-tagged epithelial 15-lipoxygenase-2 after 15 mins by UV-vis spectrophotometer analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 436.44, ALogP 5.12, HBA 6, HBD 0, PSA 65.22, QED 0.25
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(-c3cccnc3F)c2)N=C1N
InChIKey: OMAQNCHXLTWMDV-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.4, ALogP 3.52, HBA 5, HBD 1, PSA 80.81, QED 0.63
Compound (SMILES): CC(C)C#Cc1cccc([C@@]2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1
InChIKey: UPNDWOIUFRVACM-JOCHJYFZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.43, ALogP 3.33, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): CN1C(=O)[C@@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CC3)c2)N=C1N
InChIKey: WQGSTVFPWRFZTI-JOCHJYFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.41, ALogP 3.08, HBA 4, HBD 1, PSA 67.92, QED 0.81
Compound (SMILES): Cc1c(C(=O)NCCN2CCCCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIKey: BZFZINWZKBVENB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped flow CO2 hydration assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 542.71, ALogP 4.98, HBA 5, HBD 2, PSA 97.43, QED 0.33
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C23CC4CC(CC(C4)C2)C3)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: LFDRJKXFIQIZAJ-NYSRCZRDSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 536.75, ALogP 6.1, HBA 5, HBD 3, PSA 79.15, QED 0.31
Compound (SMILES): O=S(=O)(O)c1cc(O)c2cc(Nc3ccccc3)ccc2c1
InChIKey: QEAYLNJEDDOYNQ-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: PUBCHEM_BIOASSAY: Dose Response selectivity of inhibitors of STriatal-Enriched Phosphatase (STEP) in the dual-specificity protein-tyrosine phosphatase VHR Inhibition Assay. (Class of assay: confirmatory) 
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.35, ALogP 3.54, HBA 4, HBD 3, PSA 86.63, QED 0.64
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(CC(N)=O)c2)n1
InChIKey: WAICXQPLFJULIM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to phosphorylated p38alpha by fluoroprobe binding assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 441.54, ALogP 4.99, HBA 4, HBD 3, PSA 102.04, QED 0.41