lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: ZGGVEUTUVCQEIJ-AOOOYVTPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 495.39, ALogP 4.04, HBA 8, HBD 3, PSA 139.47, QED 0.25
Compound (SMILES): O=C(Nc1cnc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: VYEKGSPGLAFYBD-AOOOYVTPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 495.39, ALogP 4.04, HBA 8, HBD 3, PSA 139.47, QED 0.33
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(NC(=O)c3nnc(Nc4cc(F)c(F)cc4F)o3)cc2)CC1
InChIKey: GIJLXQXMOBXSII-JOCQHMNTSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 474.44, ALogP 5.23, HBA 6, HBD 3, PSA 117.35, QED 0.4
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)cc2)o1
InChIKey: JMSZYMUOCQWBNJ-XFHMXUHZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 440.43, ALogP 4.23, HBA 7, HBD 3, PSA 126.58, QED 0.5
Compound (SMILES): N#Cc1ccc(Nc2nnc(C(=O)Nc3ccc(O[C@H]4CC[C@@H](C(=O)O)CC4)cc3)o2)cc1
InChIKey: JHRORTAKYLJYMU-RHNCMZPLSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 447.45, ALogP 3.96, HBA 8, HBD 3, PSA 150.37, QED 0.49
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: KZCATALIKGTHNO-BJHJDKERSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 476.41, ALogP 4.51, HBA 7, HBD 3, PSA 126.58, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: KZCATALIKGTHNO-AULYBMBSSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 476.41, ALogP 4.51, HBA 7, HBD 3, PSA 126.58, QED 0.43
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)nc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: LOIJHPKFLPZTNE-VDISTLRHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 459.41, ALogP 3.76, HBA 8, HBD 3, PSA 139.47, QED 0.48
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: SKTLSADQZOHVDO-PHIMTYICSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@H](C(=O)O)CC2)cc1F)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: SKTLSADQZOHVDO-XYPYZODXSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)c(F)c1)c1nnc(Nc2cc(F)c(F)cc2F)o1
InChIKey: NYWZECIITKJGMY-KLPPZKSPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 494.4, ALogP 4.64, HBA 7, HBD 3, PSA 126.58, QED 0.32
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cn2)cc1
InChIKey: UYIHXSMNIGWVLX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 453.36, ALogP 4.23, HBA 8, HBD 3, PSA 139.47, QED 0.37
Compound (SMILES): CC1(C)S[C@H]2N(C(=O)C2(Br)Br)[C@H]1C(=O)OCc1ccccc1
InChIKey: PZYIIILCMXXPMN-GXFFZTMASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 449.16, ALogP 3.28, HBA 4, HBD 0, PSA 46.61, QED 0.4
Compound (SMILES): CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCCCS(=O)(=O)CCCN(C)C
InChIKey: HVJGVPUJTPBPAM-SFTDATJTSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 417.66, ALogP 4.6, HBA 5, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CN(C)CCOB(c1ccccc1)c1ccc(COCc2ccc(B(OCCN(C)C)c3ccccc3)cc2)cc1
InChIKey: DTCLGBKBZSVSLS-UHFFFAOYSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin) by enzyme kinetic assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 548.35
Compound (SMILES): O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1
InChIKey: JANZPYBUCSVYKY-UHFFFAOYSA-N
Target: sn-1-specific diacylglycerol lipase ABHD11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFV4
Assay: Inhibition of ABHD11 (unknown origin)
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 362.43, ALogP 3.02, HBA 5, HBD 1, PSA 71.25, QED 0.78
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)OC)cc3C(=O)N2C1
InChIKey: NFUAOGQOUNFGQJ-CISJRDHLSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 928.36, ALogP 9.4, HBA 9, HBD 3, PSA 168.21, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)N[C@H]1C[C@H]2C(=O)N(CCN)c3ccc(C(=O)OC(C)(C)C)cc3C(=O)N2C1
InChIKey: IDVYHAJEIDSMPG-IZEXYCQBSA-N
Target: Acyl-protein thioesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75608
Assay: Inhibition of APT1 (unknown origin)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 662.94, ALogP 5.93, HBA 7, HBD 2, PSA 139.11, QED 0.13
Compound (SMILES): CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1
InChIKey: AEENEMOEBJOKGN-UHFFFAOYSA-N
Target: Protein-cysteine N-palmitoyltransferase HHAT (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VTY9
Assay: Inhibition of HA/FLAG/His-tagged HHAT (unknown origin) expressed in 293FT cells assessed as enzyme-mediated sonic hedgehog palmitoylation incubated for 20 mins followed by [125I]iodo-palmitoyl CoA and Shh biotinylated peptide and measured after 1 hr by Scintillation proximity assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.56, ALogP 4.2, HBA 4, HBD 1, PSA 41.57, QED 0.74
Compound (SMILES): Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C
InChIKey: POERAARDVFVDLO-QGZVFWFLSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of mouse recombinant Shh protein in mouse TMHh12 cells assessed as inhibition of 1 nM Smo agonist-induced hedgehog signalling response by Gli-luciferase reporter gene assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 432.57, ALogP 3.42, HBA 7, HBD 1, PSA 78.27, QED 0.66
Compound (SMILES): O=C(NN1CCN(c2nc(-c3cnc4ccccc4n3)no2)CC1)C1CCCCC1
InChIKey: OULBSCBVCFKZBI-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHh in mouse LIGHT2 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.48, ALogP 2.41, HBA 8, HBD 1, PSA 100.28, QED 0.7
Compound (SMILES): O=C(NN1CCN(c2nc(-c3ccc4ccccc4n3)no2)CC1)C1CCC(F)(F)CC1
InChIKey: UWOAMPZIFAEJMX-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of SHh in mouse LIGHT2 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 442.47, ALogP 3.26, HBA 7, HBD 1, PSA 87.39, QED 0.66
Compound (SMILES): COC(=O)c1sc(Cl)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)C1C
InChIKey: CLKSTHOPZSIIER-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 435.31, ALogP 3.38, HBA 6, HBD 1, PSA 92.78, QED 0.75
Compound (SMILES): COC(=O)c1sc(I)cc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)C1C
InChIKey: RRRSZGOBGIUNPM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 526.76, ALogP 3.33, HBA 6, HBD 1, PSA 92.78, QED 0.49
Compound (SMILES): Cc1csc(-c2coc3cc(OCCN(C)C)cc(C)c3c2=O)n1
InChIKey: KFTPCZWKYILDQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.44, ALogP 3.47, HBA 6, HBD 0, PSA 55.57, QED 0.71
Compound (SMILES): CCOC(=O)COc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: PEVDHGMJFRLHBT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.4, ALogP 3.48, HBA 7, HBD 0, PSA 78.63, QED 0.65
Compound (SMILES): Cc1csc(-c2coc3cc(OCC4CC4)cc(C)c3c2=O)n1
InChIKey: BBJLQNUOHJUWAC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 327.41, ALogP 4.32, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): C#CCCCOc1cc(C)c2c(=O)c(-c3nc(C)cs3)coc2c1
InChIKey: QZMKSGOUCVZMJM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 339.42, ALogP 4.33, HBA 5, HBD 0, PSA 52.33, QED 0.51
Compound (SMILES): Cc1csc(-c2coc3cccc(C)c3c2=O)n1
InChIKey: VAVTYLJKVRGRGW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 257.31, ALogP 3.53, HBA 4, HBD 0, PSA 43.1, QED 0.67
Compound (SMILES): Cc1csc(-c2coc3cc(O)ccc3c2=O)n1
InChIKey: ULXUZGNQFICOQG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 259.29, ALogP 2.93, HBA 5, HBD 1, PSA 63.33, QED 0.73
Compound (SMILES): CCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O
InChIKey: KUBDUANGTFMYNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 301.37, ALogP 3.88, HBA 5, HBD 1, PSA 63.33, QED 0.8
Compound (SMILES): CCCCCc1cc2c(=O)c(-c3nc(C)cs3)coc2cc1O
InChIKey: CWZXOOMHRFLNOE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.42, ALogP 4.66, HBA 5, HBD 1, PSA 63.33, QED 0.69
Compound (SMILES): Cc1csc(-c2c(C)oc3cc(O)ccc3c2=O)n1
InChIKey: ASMQLOHYQFPHKH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 273.31, ALogP 3.24, HBA 5, HBD 1, PSA 63.33, QED 0.74
Compound (SMILES): CCOc1cc2occ(-c3nc(C)cs3)c(=O)c2cc1CC
InChIKey: RSUBSFUTPHFLEX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from adenosine A3 receptor (unknown origin) expressed in CHO-K1 cells after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 4.19, HBA 5, HBD 0, PSA 52.33, QED 0.72
Compound (SMILES): CCCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1O
InChIKey: GKYKQIDUQINTRT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 301.37, ALogP 3.88, HBA 5, HBD 1, PSA 63.33, QED 0.8
Compound (SMILES): CCc1cc2c(=O)c(-c3csc(C)n3)coc2cc1O
InChIKey: OETJKZWKKCLDCI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 287.34, ALogP 3.49, HBA 5, HBD 1, PSA 63.33, QED 0.78
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: JXDZUMSPMQUVIA-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 525.31, ALogP -0.01, HBA 10, HBD 5, PSA 160.44, QED 0.29
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: RNSBXSZLWYVTLA-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 413.44, ALogP -0.57, HBA 10, HBD 5, PSA 160.44, QED 0.36
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: REYVJXXPFHKIOC-CMCWBKRRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.54, ALogP 1.02, HBA 10, HBD 5, PSA 160.44, QED 0.26
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC)nc32)[C@H](O)[C@@H]1O
InChIKey: ZKLXTXSQNULGEI-MEQWQQMJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.43, ALogP -0.41, HBA 10, HBD 5, PSA 146.45, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PSGHMUQNICYTNJ-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP -0.39, HBA 10, HBD 4, PSA 137.66, QED 0.52
Compound (SMILES): O=C(O)c1cccc(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)c1
InChIKey: RFDPGYFMJXPAST-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 452.37, ALogP 4.83, HBA 7, HBD 3, PSA 126.58, QED 0.36
Compound (SMILES): O=C(Nc1ccc(O[C@H]2CC[C@@H](C(=O)O)CC2)cc1)c1nnc(Nc2ccc(F)c(F)c2)o1
InChIKey: DMLAHSXNNPCRCV-JNSHFYNHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.42, ALogP 4.37, HBA 7, HBD 3, PSA 126.58, QED 0.48
Compound (SMILES): COc1cc(-c2nc(C(N)=O)c(C)nc2C)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: SDWWBFJULIZXMB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 391.43, ALogP 3.16, HBA 5, HBD 2, PSA 115.4, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(C#N)c2)nc1C(N)=O
InChIKey: CRAGUSLPNIDTST-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 386.41, ALogP 3.03, HBA 5, HBD 2, PSA 129.96, QED 0.69
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2nc(C(N)=O)c(C)nc2C)cc1
InChIKey: QDNUGALFHHNRBD-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.43, ALogP 3.46, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3F)cc2)nc1C(N)=O
InChIKey: ULHNDQDGDLTTIT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 379.39, ALogP 3.29, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YHHUMCDPNZMBRC-LBPRGKRZSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 375.43, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@@H](C)C(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YHHUMCDPNZMBRC-GFCCVEGCSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.43, ALogP 3.71, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O
InChIKey: JBPKLRDXEWMGAS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 430.29, ALogP 4.46, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)cc2)nc1C(N)=O
InChIKey: FZGICIRETWDLLK-NSHDSACASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.87, ALogP 4.37, HBA 4, HBD 2, PSA 106.17, QED 0.65
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)c(F)c2)nc1C(N)=O
InChIKey: YAPDIPJFHJVLDC-JTQLQIEISA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1-mediated triglyceride synthesis in human HuTu80 cells
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 427.86, ALogP 4.51, HBA 4, HBD 2, PSA 106.17, QED 0.62
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(Cl)c2)nc1C(N)=O
InChIKey: OXMMYLBSQBTPDM-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)c(F)c2)nc1C(N)=O
InChIKey: SDUBRFKTNUTYRK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 379.39, ALogP 3.29, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1cc(-c2nc(C(N)=O)c(C)nc2C)ccc1-c1ccc(CC(=O)O)cc1
InChIKey: JADHSBDORWFJFX-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 375.43, ALogP 3.46, HBA 4, HBD 2, PSA 106.17, QED 0.71
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)c(Cl)c3)cc2)nc1C(N)=O
InChIKey: ONTJJQDIGKBKTO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)nc1C(N)=O
InChIKey: ZOIJRDLLYFIAHJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human recombinant DGAT1 expressed in baculovirus infected insect sf9 cells using [14C] oleoyl coenzyme A after 30 mins by scintillation counting
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2Cl)nc1C(N)=O
InChIKey: SWDHSMIDHWCZCR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 395.85, ALogP 3.81, HBA 4, HBD 2, PSA 106.17, QED 0.68
Compound (SMILES): Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)nc1C(N)=O
InChIKey: YGBVXNNYMCDJDQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 361.4, ALogP 3.15, HBA 4, HBD 2, PSA 106.17, QED 0.73
Compound (SMILES): CN1CCN(c2cc(-c3ccc(N)cc3)nc(N)n2)CC1
InChIKey: ZMFUYCYJYQXJBF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 284.37, ALogP 1.06, HBA 6, HBD 2, PSA 84.3, QED 0.8
Compound (SMILES): CN1CCN(c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)CC1
InChIKey: XIIFFEQVZOWLBZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 314.35, ALogP 1.39, HBA 7, HBD 1, PSA 101.42, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2[N+](=O)[O-])c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ABCKZNSVBLCRMS-AWEZNQCLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ZSLCIFACVMMVCF-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2ccc([N+](=O)[O-])cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: XKFNXVGANVXVEU-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.44, ALogP 2.45, HBA 6, HBD 0, PSA 117.9, QED 0.38
Compound (SMILES): O=C1C(=O)N(Cc2nnnn2Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: YIXFIKCRDGRBDB-INIZCTEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.51, ALogP 1.57, HBA 8, HBD 0, PSA 118.36, QED 0.47
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CC4CNCC4C3)cc21
InChIKey: NRDVAJOENOZFEL-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.53, ALogP 1.6, HBA 6, HBD 1, PSA 96.02, QED 0.61
Compound (SMILES): CCNc1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: VCEGMGYGAGZEIK-PFHKOEEOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP -0.02, HBA 10, HBD 5, PSA 146.45, QED 0.45
Compound (SMILES): CCN(CC)c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](C(=O)NC)[C@@H](O)[C@H]3O)c2n1
InChIKey: CBVUGFZCDWMPHK-QCUYGVNKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 0.39, HBA 10, HBD 4, PSA 137.66, QED 0.49
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: IGILDMOZLJCRKA-QMWPFBOUSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.31, ALogP -2.18, HBA 10, HBD 5, PSA 160.44, QED 0.42
Compound (SMILES): CCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: BJSAZVHNGHCHQZ-FLNNQWSLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.34, ALogP -1.79, HBA 10, HBD 5, PSA 160.44, QED 0.43
Compound (SMILES): CCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: UUMNNXVQIQCMFL-QRIDJOKKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.37, ALogP -1.4, HBA 10, HBD 5, PSA 160.44, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](O)[C@H]1O
InChIKey: LWXHVFUOAMOHGI-AEISUSGSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP -1.01, HBA 10, HBD 5, PSA 160.44, QED 0.4
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: NPUPFMDILXTXOB-AEISUSGSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 363.38, ALogP -1.26, HBA 10, HBD 5, PSA 160.44, QED 0.45
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: LVFANRYLYOVHFI-BQVMBELUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.41, ALogP -0.87, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: INGLINQFJUMLPQ-MEQWQQMJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 391.43, ALogP -0.48, HBA 10, HBD 5, PSA 160.44, QED 0.46
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: FZEBWDIAMQALDL-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 399.41, ALogP -0.61, HBA 10, HBD 5, PSA 160.44, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Cl)c4)nc(N)nc32)[C@H](O)[C@@H]1O
InChIKey: COWISZMOCNTFLF-PFHKOEEOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by fluorescence assay
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 433.86, ALogP 0.04, HBA 10, HBD 5, PSA 160.44, QED 0.37
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(F)c1
InChIKey: FEXFEAGCZJXWRJ-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 97510 nM (pChEMBL 4.010000228881836)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(F)cc1
InChIKey: ZRKZJGQFXXVDFZ-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCN(CC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: FSBYFESMSCCEQW-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 10090 nM (pChEMBL 5)
Descriptors: MW 411.59, ALogP 6.16, HBA 4, HBD 0, PSA 30.93, QED 0.28
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)C)cc2)cc(OC)c1
InChIKey: IOACASOMKKWUGA-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 7520 nM (pChEMBL 5.119999885559082)
Descriptors: MW 383.53, ALogP 5.38, HBA 4, HBD 0, PSA 30.93, QED 0.36
Compound (SMILES): CCCN(CCC)CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1
InChIKey: JJADWCGVNZDLII-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 92430 nM (pChEMBL 4.03000020980835)
Descriptors: MW 439.64, ALogP 6.94, HBA 4, HBD 0, PSA 30.93, QED 0.21
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCC3)cc2)cc(OC)c1
InChIKey: TYJWJWNYNQXCKH-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 409.57, ALogP 5.91, HBA 4, HBD 0, PSA 30.93, QED 0.32
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3)cc2)cc(OC)c1
InChIKey: FHGKGCQZIQACCT-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 423.6, ALogP 6.3, HBA 4, HBD 0, PSA 30.93, QED 0.3
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCCCC3C)cc2)cc(OC)c1
InChIKey: QEPBSXPPRRCFDP-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 16290 nM (pChEMBL 4.789999961853027)
Descriptors: MW 437.62, ALogP 6.69, HBA 4, HBD 0, PSA 30.93, QED 0.27
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCC(O)CC3)cc2)cc(OC)c1
InChIKey: BYHMWWZOULEMAD-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 439.6, ALogP 5.27, HBA 5, HBD 1, PSA 51.16, QED 0.36
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN3CCOCC3)cc2)cc(OC)c1
InChIKey: LHGCFRKDUZMNLQ-BQYQJAHWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.57, ALogP 5.15, HBA 5, HBD 0, PSA 40.16, QED 0.35
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: CHSTYTAVTIUSBI-MDZDMXLPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 89040 nM (pChEMBL 4.050000190734863)
Descriptors: MW 403.52, ALogP 5.39, HBA 4, HBD 0, PSA 30.93, QED 0.43
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: YHXMXOIXOYVPAO-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 417.55, ALogP 5.78, HBA 4, HBD 0, PSA 30.93, QED 0.29
Compound (SMILES): O=C1C(=O)N(Cc2ccc(OCCF)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: ODDLUJFKRBXEAV-INIZCTEOSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 464.49, ALogP 2.89, HBA 5, HBD 0, PSA 83.99, QED 0.56
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: HBEKNGSODXFMMQ-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.45, ALogP 2.54, HBA 4, HBD 0, PSA 74.76, QED 0.72
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: GAHXAXBPTNBDFH-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.34, ALogP 3.3, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): O=C1C(=O)N(Cc2ccc(Cl)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: BPUYCCMTBNUYAN-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.89, ALogP 3.19, HBA 4, HBD 0, PSA 74.76, QED 0.67
Compound (SMILES): O=C1C(=O)N(Cc2ccc(F)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: AMNQDPUKNDHUGB-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.44, ALogP 2.68, HBA 4, HBD 0, PSA 74.76, QED 0.7
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2I)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: VZUJUIONFIJSIE-AWEZNQCLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2cccc(I)c2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: CGZTYJDMCMAZBO-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): O=C1C(=O)N(Cc2ccc(I)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3CF)cc21
InChIKey: JQQCMQLLJHRXIA-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.34, ALogP 3.14, HBA 4, HBD 0, PSA 74.76, QED 0.44
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1
InChIKey: DKRXATGOSDBMOO-HNNXBMFYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibition of recombinant human caspase-8 expressed in Escherichia coli using Ac-IETD-AMC as substrate preincubated for 30 mins before substrate addition measured after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.47, ALogP 2.55, HBA 5, HBD 0, PSA 83.99, QED 0.66
Compound (SMILES): CCN(CC)Cc1cc(C)c(N(Cc2ccccc2)S(=O)(=O)c2ccc(OC)cc2)cc1C(=O)NO
InChIKey: KYHOTCHBABTOMI-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Time dependent inhibition of human recombinant MMP12 by SPR assay
Measurement: Ki = 3.53 nM (pChEMBL 8.449999809265137)
Descriptors: MW 511.64, ALogP 4.36, HBA 6, HBD 2, PSA 99.18, QED 0.29
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccc(-c2cccnc2)cc1)CC(=O)O
InChIKey: WQFCYJUKPPJLAC-VWNXMTODSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 10 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 459.55, ALogP 3.25, HBA 4, HBD 3, PSA 108.39, QED 0.41
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccc(-c2cccnc2)cc1)CC(=O)NO
InChIKey: HQSOVZCSGYFABK-VWNXMTODSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 10 mins prior to substrate addition by spectrophotometry
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 474.56, ALogP 2.67, HBA 5, HBD 4, PSA 120.42, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: PIGGZGJQYDLIOC-VAWYXSNFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 34610 nM (pChEMBL 4.460000038146973)
Descriptors: MW 431.58, ALogP 6.17, HBA 4, HBD 0, PSA 30.93, QED 0.25
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: BHJFIDLOLKHINR-OUKQBFOZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 16190 nM (pChEMBL 4.789999961853027)
Descriptors: MW 445.6, ALogP 6.56, HBA 4, HBD 0, PSA 30.93, QED 0.22
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: AVFUXTVJYXLXST-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 40290 nM (pChEMBL 4.389999866485596)
Descriptors: MW 459.63, ALogP 6.95, HBA 4, HBD 0, PSA 30.93, QED 0.19
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: XNUWHVLVNUBDJT-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 63770 nM (pChEMBL 4.199999809265137)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCCCN(C)Cc3ccccc3)cc2)cc(OC)c1
InChIKey: HUTVEAXPXCBURP-FOCLMDBBSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.68, ALogP 7.73, HBA 4, HBD 0, PSA 30.93, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1
InChIKey: GRRRZGUPRWBZCH-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 = 58310 nM (pChEMBL 4.230000019073486)
Descriptors: MW 473.66, ALogP 7.34, HBA 4, HBD 0, PSA 30.93, QED 0.17
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1OC
InChIKey: XPQCSVSGABSVCD-CCEZHUSRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1cccc(OC)c1
InChIKey: PPOSVTRUDAFCMW-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccc(OC)cc1
InChIKey: YBLRBPIBVJGKEZ-ZHACJKMWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 503.68, ALogP 7.34, HBA 5, HBD 0, PSA 40.16, QED 0.15
Compound (SMILES): CCN(CCCCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1)Cc1ccccc1F
InChIKey: SCGDNTYOVUGZDM-BUHFOSPRSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate after 15 mins by amplex red assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.65, ALogP 7.47, HBA 4, HBD 0, PSA 30.93, QED 0.16
Compound (SMILES): CCCCNC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IATABMMTZJLAEF-UTINFBMNSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 262.31, ALogP -1.74, HBA 5, HBD 5, PSA 113.26, QED 0.39
Compound (SMILES): CCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: YACNDAXAJJVWEY-ZSOUGHPYSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 261.32, ALogP -1.93, HBA 5, HBD 6, PSA 120.04, QED 0.2
Compound (SMILES): CCCCCCCCNC(=N)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.Cl
InChIKey: JFYWTZGSFCQYQJ-TWPGKBSFSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.43, ALogP -0.37, HBA 5, HBD 6, PSA 120.04, QED 0.21
Compound (SMILES): Cl.N=C(NCc1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: GUYPJPSMDCWPRS-PGTQLFQRSA-N
Target: Beta-galactosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q58D55
Assay: Inhibition of beta-galactosidase in bovine liver after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 295.34, ALogP -1.53, HBA 5, HBD 6, PSA 120.04, QED 0.3