lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOS(=O)(=O)O
InChIKey: ZUBJEHHGZYTRPH-KTKRTIGZSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: Binding affinity to soybean LO1
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.55, ALogP 5.84, HBA 3, HBD 1, PSA 63.6, QED 0.2
Compound (SMILES): CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChIKey: JSFATNQSLKRBCI-VAEKSGALSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 320.47, ALogP 5.19, HBA 2, HBD 2, PSA 57.53, QED 0.26
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)c2cnccc21
InChIKey: GCZPVYXRZRYJID-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 388.43, ALogP 3.67, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ncccc21
InChIKey: AYRAARHLSBTZKB-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=COc2ccccc2O1
InChIKey: SFNDUKUXBCGTJG-VWKSAYTASA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b by cheng-prusoff equation
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 339.3, ALogP -1.78, HBA 8, HBD 5, PSA 137.71, QED 0.44
Compound (SMILES): Cc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: ZHLRBDNNCVOICW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 278.31, ALogP 3.52, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIKey: IPRCLNDYSXEAEP-BPMVUICESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 356.47, ALogP 4.82, HBA 2, HBD 1, PSA 45.22, QED 0.62
Compound (SMILES): CC(=O)Oc1cc2cc3c(cc2c(-c2ccc(N)cc2)n1)OCO3
InChIKey: TVXBMBSELOOKKI-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 38300 nM (pChEMBL 4.420000076293945)
Descriptors: MW 322.32, ALogP 3.14, HBA 6, HBD 1, PSA 83.67, QED 0.58
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)OC(C)(C)C)OCO4)cc1
InChIKey: GLQYBHSWTNIFJZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 410.43, ALogP 3.88, HBA 7, HBD 1, PSA 88.02, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1ccc2c(c1)OCO2
InChIKey: KFLWBZPSJQPRDD-ONEGZZNKSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 58047.9 nM (pChEMBL 4.239999771118164)
Descriptors: MW 193.16, ALogP 1.66, HBA 4, HBD 0, PSA 61.6, QED 0.53
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnn(-c4ccccc4)c3)CC2)c2cccnc21
InChIKey: CHVWLHQBPZRRKI-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccncc21
InChIKey: IKNKRWFBAPZVTP-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccc(-c4ccccc4)cn3)CC2)c2cnccc21
InChIKey: DXEFJGPUHYASEM-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.45, ALogP 4.34, HBA 5, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(=C/c1ccccc1)CCCCC)c1ccc(=O)[nH]c1C2
InChIKey: FAVYHMTUHOXNAF-SMNGAJCCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 796 nM (pChEMBL 6.099999904632568)
Descriptors: MW 426.6, ALogP 6.77, HBA 2, HBD 1, PSA 45.22, QED 0.3
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C(C)=C/c1ccccc1)c1ccc(=O)[nH]c1C2
InChIKey: UPNJKBJOFORQKA-ZAKCZKPSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 370.5, ALogP 5.21, HBA 2, HBD 1, PSA 45.22, QED 0.58
Compound (SMILES): O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12
InChIKey: ZDOTZEDNGNPOEW-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Noncompetitive inhibition of recombinant influenza A virus rvH1N1 A/Bervig_Mission/1/18 neuraminidase
Measurement: Ki = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.34
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)c2ccncc21
InChIKey: KXLDSWYFKKSLKO-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.43, ALogP 3.67, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)on3)CC2)c2ncccc21
InChIKey: RLCDWIQGBPVXHB-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 389.41, ALogP 3.93, HBA 6, HBD 1, PSA 94.32, QED 0.68
Compound (SMILES): COc1ccc(-c2c3cc(OC)c(OC)cc3cc(=O)n2NC(=O)OC(C)(C)C)cc1
InChIKey: JAWVOGMXOFTLLP-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.47, ALogP 4.17, HBA 7, HBD 1, PSA 88.02, QED 0.66
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: PAKZAKJEQWGGBZ-WVQHILGCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 399.45, ALogP 4.34, HBA 5, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3csc(-c4ccccc4)n3)CC2)c2cnccc21
InChIKey: OYYWUJLGWLCFON-CAJLXGCNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 405.48, ALogP 4.4, HBA 6, HBD 1, PSA 81.18, QED 0.65
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cc(-c4ccccc4)[nH]n3)CC2)c2ncccc21
InChIKey: SDRIRBSAZJXVKD-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 388.43, ALogP 3.67, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): O=C1OC2(CCC(C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2ccccc21
InChIKey: PAKZAKJEQWGGBZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of rat Y5 receptor
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 399.45, ALogP 4.34, HBA 5, HBD 1, PSA 81.18, QED 0.66
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/C=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2
InChIKey: KBIJRURQBDTZPS-CXSAASKISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 399.54, ALogP 4.89, HBA 3, HBD 1, PSA 48.46, QED 0.59
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccccc1OS(=O)(=O)[O-])c1ccc(=O)[nH]c1C2.[Na+]
InChIKey: KPNYSVLUPYKLLI-LYLGUZLPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 426.49, ALogP 3.34, HBA 5, HBD 2, PSA 108.82, QED 0.44
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2N)OCO4)cc1
InChIKey: BNKGRGSYPOHWKB-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 310.31, ALogP 2.12, HBA 6, HBD 1, PSA 75.71, QED 0.73
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3ccn(-c4ccccc4)n3)CC2)c2cnccc21
InChIKey: RVLHZDSBPUFJHK-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): C=CCOc1ccc(/C=N/[C@@]23CC(C)=C[C@@H](Cc4[nH]c(=O)ccc42)/C3=C\C)cc1
InChIKey: LKYZDGCATYBVIF-WIHQUOJNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 386.5, ALogP 4.72, HBA 3, HBD 1, PSA 54.45, QED 0.6
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnn(-c4ccccc4)c3)CC2)c2cnccc21
InChIKey: DIGHAXYCBIMWHE-VVONHTQRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 388.43, ALogP 3.46, HBA 6, HBD 1, PSA 86.11, QED 0.69
Compound (SMILES): CCOC(=O)Nn1c(-c2ccc(OC)cc2)c2cc3c(cc2cc1=O)OCO3
InChIKey: GODLQWDKGMKRPW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.37, ALogP 3.11, HBA 7, HBD 1, PSA 88.02, QED 0.75
Compound (SMILES): COc1ccc(-c2c3cc4c(cc3cc(=O)n2NC(=O)Nc2ccc(C(C)=O)cc2)OCO4)cc1
InChIKey: BMSSNHJLONKLJW-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 471.47, ALogP 4.38, HBA 7, HBD 2, PSA 107.89, QED 0.42
Compound (SMILES): O=C1O[C@]2(CC[C@H](C(=O)Nc3cnc(-c4ccccc4)cn3)CC2)c2cccnc21
InChIKey: SCZBQMAVFTUMTR-QXONSOMPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 400.44, ALogP 3.73, HBA 6, HBD 1, PSA 94.07, QED 0.67
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OC)c1)c1ccc(=O)[nH]c1C2
InChIKey: IYHMNZGACVVNKT-UVBCFPOWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 376.46, ALogP 3.87, HBA 4, HBD 2, PSA 74.68, QED 0.63
Compound (SMILES): C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2
InChIKey: CMHPUUGPQOSPGZ-GLZCYVEJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo california AChE by Ellman's method
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 373.5, ALogP 4.22, HBA 3, HBD 1, PSA 48.46, QED 0.65
Compound (SMILES): COc1ccc(/C=C/[N+](=O)[O-])cc1OC
InChIKey: SYJMYDMKPSZMSB-AATRIKPKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using Z-FR-AMC fluorogenic peptide substrate preincubated for 5 mins followed by substrate addition
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 209.2, ALogP 1.95, HBA 4, HBD 0, PSA 61.6, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN(C)C(C)=O)cc1
InChIKey: IHHUJYRBHNKJIO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 464.55, ALogP 4.19, HBA 6, HBD 1, PSA 105.25, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CCC2=O)cc1
InChIKey: KFQGCVGSHWAFGW-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 490.54, ALogP 3.86, HBA 7, HBD 1, PSA 122.32, QED 0.39
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cc2nnnn2C)cc1
InChIKey: QMPWZGRVHHAAIP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 475.53, ALogP 3.33, HBA 9, HBD 1, PSA 128.54, QED 0.38
Compound (SMILES): CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIKey: BVJSXSQRIUSRCO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 454.64, ALogP 4.78, HBA 4, HBD 3, PSA 73.47, QED 0.4
Compound (SMILES): CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: PWNVOGDWQJPQDN-ZQHSETAFSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 519.59, ALogP 4.09, HBA 9, HBD 1, PSA 146.41, QED 0.38
Compound (SMILES): CC1=NN(C(=O)c2ccc(N)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: ZBPCENUYBCEVJE-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 478.49, ALogP 2.37, HBA 10, HBD 2, PSA 172.43, QED 0.31
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCCCC3C(N)=O
InChIKey: BEGPLEUQYHEHLN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 242.32, ALogP 2.77, HBA 1, HBD 2, PSA 58.88, QED 0.74
Compound (SMILES): CCc1ccc(OCCCC(O)Oc2ccc3c(c2)oc(=O)c2ccccc23)cc1
InChIKey: ZRVNMEZPZXJOIW-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Inhibition of yeast Hst2 by fluorimetric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 404.46, ALogP 5.07, HBA 5, HBD 1, PSA 68.9, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CNC(C)=O)cc1
InChIKey: UNMQYYDCURQBFP-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 450.52, ALogP 3.85, HBA 6, HBD 2, PSA 114.04, QED 0.44
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CCC(=O)N(C)C)cc1
InChIKey: ODKWGBYTXDKXFO-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 478.57, ALogP 4.23, HBA 6, HBD 1, PSA 105.25, QED 0.41
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)COC2=O)cc1
InChIKey: HRYYRMWFRRSPFD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.51, ALogP 3.69, HBA 8, HBD 1, PSA 131.55, QED 0.41
Compound (SMILES): Cc1cc(Cl)c(O)c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c1Cl
InChIKey: VNYAKMBEQSGVBU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 386.49, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): COCC#CC1c2cc(O)c(OC)cc2CCN1C
InChIKey: BURMEHSWUGTTOX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Noncompetitive inhibition of yeast Hst2 using Acetyl-lysine substrate
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 261.32, ALogP 1.58, HBA 4, HBD 1, PSA 41.93, QED 0.82
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2C(=O)CN(C)C2=O)cc1
InChIKey: XJPUFMSGFDSNKS-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 505.56, ALogP 3.6, HBA 7, HBD 1, PSA 125.56, QED 0.38
Compound (SMILES): CC1=NN(C(=O)c2ccc(O)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: LOTBGJBJYRKOGT-OCOZRVBESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 479.48, ALogP 2.49, HBA 10, HBD 2, PSA 166.64, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2)cc1
InChIKey: LZHSKPVMSXCTTB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.58, ALogP 4.81, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): COc1cc2c(cc1O)CN(C)CC2
InChIKey: FELOSQQXIHRUSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 193.25, ALogP 1.39, HBA 3, HBD 1, PSA 32.7, QED 0.73
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCC2=O)cc1
InChIKey: AOPNJTOVUCKWEL-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 476.56, ALogP 4.33, HBA 6, HBD 1, PSA 105.25, QED 0.43
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCOC2=O)cc1
InChIKey: KZSSMVSIXNWYIC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.53, ALogP 4.16, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2Cn2ccnc2)cc1
InChIKey: PGZFLIGICKGSIH-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 459.53, ALogP 4.46, HBA 7, HBD 1, PSA 102.76, QED 0.39
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)N(C)c2ncccn2)cc1
InChIKey: CLJBJSJVHIOSAC-CYYJNZCTSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 511.95, ALogP 3.47, HBA 9, HBD 0, PSA 137.62, QED 0.37
Compound (SMILES): Cc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4ccccc4c3)cc2)s1
InChIKey: YHFXJWRRQDJXOA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 460.56, ALogP 3.6, HBA 7, HBD 2, PSA 118.12, QED 0.45
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: TZYCCDLCJHIAHL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Mus musculus
UniProt: P31750
Assay: Displacement of biotinylated phosphatidylinositol-3,4,5-phosphate from mouse AKT1 PH domain by surface plasmon resonance competitive binding assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.35, ALogP 1.3, HBA 6, HBD 2, PSA 101.05, QED 0.89
Compound (SMILES): COCCOCCOCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: FOURIWOYGUHXMN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt phosphorylation in human BxPC3 cells by Western blotting
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.48, ALogP 0.96, HBA 9, HBD 2, PSA 128.74, QED 0.49
Compound (SMILES): O=P(O)(O)OC1[C@H](O)[C@H](P(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O
InChIKey: FDGFFJVFNMFJFT-QCSOVDRCSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 484.07, ALogP -3.3, HBA 9, HBD 10, PSA 298.27, QED 0.16
Compound (SMILES): O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: UKRGHRHHBNLNDD-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.03, ALogP -0.43, HBA 8, HBD 8, PSA 267.04, QED 0.23
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCN(C)C2=O)cc1
InChIKey: XBEFXEPSOIGYMK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 491.57, ALogP 4.08, HBA 6, HBD 1, PSA 108.49, QED 0.42
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCNC2=O)cc1
InChIKey: RECUUWFFODZMMM-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 477.55, ALogP 3.74, HBA 6, HBD 2, PSA 117.28, QED 0.42
Compound (SMILES): CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: HRJNALBHZAXUKU-OCEACIFDSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 497.92, ALogP 3.44, HBA 9, HBD 1, PSA 146.41, QED 0.41
Compound (SMILES): CC1=NN(C(=O)c2ccccc2)C(=O)C1/N=N/c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: VPHQWEXBHGIBGV-OCOZRVBESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 463.48, ALogP 2.79, HBA 9, HBD 1, PSA 146.41, QED 0.44
Compound (SMILES): CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: YWVBYQMBZAUQKJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 410.57, ALogP 4.42, HBA 6, HBD 2, PSA 101.05, QED 0.5
Compound (SMILES): CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1
InChIKey: BYWWNRBKPCPJMG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of pleckstrin homology domain of AKT by surface plasmon resonance spectroscopy
Measurement: Kd = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 409.62, ALogP 5.8, HBA 5, HBD 1, PSA 71.95, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCCS2(=O)=O)cc1
InChIKey: KZADIHLFNCWLAC-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 512.61, ALogP 3.75, HBA 7, HBD 1, PSA 122.32, QED 0.4
Compound (SMILES): CCN(Cc1cc2[nH]c(-c3ccccn3)nc2cc1Oc1ccc(S(=O)(=O)CC)cc1)C(C)=O
InChIKey: KTHKNAAVLHKTSD-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 478.57, ALogP 4.58, HBA 6, HBD 1, PSA 105.25, QED 0.4
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc3nc(-c4ccccn4)[nH]c3cc2CN2CCOCC2=O)cc1
InChIKey: XNKAUSLNTJUONY-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human liver glucokinase expressed in CHO cells at 2.5 mM glucose concentration by glucose-6-phosphate coupled continuous spectrophotometric assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 492.56, ALogP 3.57, HBA 7, HBD 1, PSA 114.48, QED 0.42
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCC3)CN12
InChIKey: RDAIHRWGDPRHRC-AWEZNQCLSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 403.5, ALogP 2.07, HBA 6, HBD 0, PSA 79.28, QED 0.77
Compound (SMILES): O=C1C2=NCC3(CCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: UZEROXNUFUQZOR-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 465.58, ALogP 3.5, HBA 6, HBD 0, PSA 79.28, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIKey: OSPIHNUGEOGEEL-JXMROGBWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 312.37, ALogP 3.92, HBA 4, HBD 0, PSA 44.76, QED 0.6
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIKey: MELLWLMZFAEGSK-GQCTYLIASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.37, ALogP 3.38, HBA 6, HBD 0, PSA 63.22, QED 0.58
Compound (SMILES): CC(=O)c1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)cc1
InChIKey: WTMLMFQKUPUNEO-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.6, ALogP 3.56, HBA 7, HBD 0, PSA 96.35, QED 0.57
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCC3)CN12
InChIKey: LHWUFWFYDGWOOR-HNNXBMFYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 14.83 nM (pChEMBL 7.829999923706055)
Descriptors: MW 417.53, ALogP 2.46, HBA 6, HBD 0, PSA 79.28, QED 0.75
Compound (SMILES): O=C1C2=NCC3(CCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: YQTVACGCXXQPQH-IBGZPJMESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 479.6, ALogP 3.89, HBA 6, HBD 0, PSA 79.28, QED 0.65
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccc4)ccc3N2C1
InChIKey: CLFQAGXAQMUIHM-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 453.56, ALogP 3.36, HBA 6, HBD 0, PSA 79.28, QED 0.69
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCOCC4)ccc3N2C1
InChIKey: ACXTUARFTVNZFA-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 4.99 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.57, ALogP 1.61, HBA 7, HBD 0, PSA 82.52, QED 0.7
Compound (SMILES): CCOC(=O)N1CCN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)CC1
InChIKey: MMCBEGURJNMZGO-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 14.32 nM (pChEMBL 7.840000152587891)
Descriptors: MW 517.65, ALogP 2.05, HBA 8, HBD 0, PSA 102.83, QED 0.59
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccccc4)ccc3N2C1
InChIKey: AKXKXHUDKWGXFD-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 369.45, ALogP 2.93, HBA 5, HBD 1, PSA 78.84, QED 0.9
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(F)cc4)ccc3N2C1
InChIKey: GJHKJQCTYJSQIH-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 471.55, ALogP 3.5, HBA 6, HBD 0, PSA 79.28, QED 0.67
Compound (SMILES): COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c(Cl)c1
InChIKey: YRLZYPOZONFYBH-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 518.04, ALogP 4.02, HBA 7, HBD 0, PSA 88.51, QED 0.57
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12
InChIKey: UMFUNPLMLVDNME-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 13.61 nM (pChEMBL 7.869999885559082)
Descriptors: MW 431.56, ALogP 2.85, HBA 6, HBD 0, PSA 79.28, QED 0.73
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CN4CCNCC4)ccc3N2C1
InChIKey: ZNHIRXDMZQBJSF-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 43.63 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.59, ALogP 1.19, HBA 7, HBD 1, PSA 85.32, QED 0.75
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CNC4CCCCC4)ccc3N2C1
InChIKey: JUQKZWOQTMDWNU-SFHVURJKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 458.63, ALogP 3.2, HBA 6, HBD 1, PSA 82.08, QED 0.73
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccccc4F)ccc3N2C1
InChIKey: HFAMWLLEZDOVIP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 387.44, ALogP 3.07, HBA 5, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)ccc3N2C1
InChIKey: AUSHWDXCHHJSSL-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.44, ALogP 3.95, HBA 5, HBD 1, PSA 78.84, QED 0.79
Compound (SMILES): O=C1C2=NCC3(CCCCC3)CN2c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
InChIKey: NDZQHHPJKXAHOW-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 24.63 nM (pChEMBL 7.610000133514404)
Descriptors: MW 493.63, ALogP 4.28, HBA 6, HBD 0, PSA 79.28, QED 0.62
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12
InChIKey: ZOZALKWQMYXXPW-ZDUSSCGKSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 391.49, ALogP 1.93, HBA 6, HBD 0, PSA 79.28, QED 0.78
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(C(C)(C)C)cc4)ccc3N2C1
InChIKey: SNLRESSONMACDU-FQEVSTJZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 509.67, ALogP 4.66, HBA 6, HBD 0, PSA 79.28, QED 0.59
Compound (SMILES): COc1ccc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)cc1
InChIKey: WXLOILXXCACRJZ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 13.83 nM (pChEMBL 7.860000133514404)
Descriptors: MW 483.59, ALogP 3.37, HBA 7, HBD 0, PSA 88.51, QED 0.63
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccccn4)ccc3N2C1
InChIKey: IHEFRQSNOSPZER-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 454.55, ALogP 2.75, HBA 7, HBD 0, PSA 92.17, QED 0.69
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: NLVWDGQCMVBWDD-VMPITWQZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 328.36, ALogP 3.62, HBA 5, HBD 0, PSA 53.99, QED 0.57
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c1
InChIKey: ILSAZNWGTJLATO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 399.47, ALogP 2.94, HBA 6, HBD 1, PSA 88.07, QED 0.85
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cc(Cl)ccn4)ccc3N2C1
InChIKey: MKVYQJJVRWKGLQ-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 10.24 nM (pChEMBL 7.989999771118164)
Descriptors: MW 489, ALogP 3.41, HBA 7, HBD 0, PSA 92.17, QED 0.64
Compound (SMILES): Cc1cccnc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12
InChIKey: QISPLXAKRIKPJX-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 12.57 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.58, ALogP 3.06, HBA 7, HBD 0, PSA 92.17, QED 0.67
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3N2C1
InChIKey: XXQLRGOMTAGFDA-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 403.89, ALogP 3.58, HBA 5, HBD 1, PSA 78.84, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)cc1
InChIKey: NOTJVLIMAAPVJI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 1503 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.47, ALogP 2.94, HBA 6, HBD 1, PSA 88.07, QED 0.85
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1cc(C)c2ccccc21
InChIKey: OGJYXTXOUOYPDQ-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine reuptake at NET
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 294.4, ALogP 3.12, HBA 3, HBD 2, PSA 37.19, QED 0.76
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cccnc4)ccc3N2C1
InChIKey: VEGAQZDUEIRJLE-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 454.55, ALogP 2.75, HBA 7, HBD 0, PSA 92.17, QED 0.69
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4ccc(Cl)cc4)ccc3N2C1
InChIKey: OBUDOLWMYFSIPW-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 488.01, ALogP 4.01, HBA 6, HBD 0, PSA 79.28, QED 0.64
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COc4cncc(Cl)c4)ccc3N2C1
InChIKey: VYLKGDRUXSEZMN-INIZCTEOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 4.43 nM (pChEMBL 8.350000381469727)
Descriptors: MW 489, ALogP 3.41, HBA 7, HBD 0, PSA 92.17, QED 0.64
Compound (SMILES): Cc1ncccc1OC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC(C)(C)CN12
InChIKey: HALZQAXQAZGUEO-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 7.18 nM (pChEMBL 8.140000343322754)
Descriptors: MW 468.58, ALogP 3.06, HBA 7, HBD 0, PSA 92.17, QED 0.67
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(OC(F)(F)F)cc4)ccc3N2C1
InChIKey: AGUCOHPFWHZBEG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 2524 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.44, ALogP 3.83, HBA 6, HBD 1, PSA 88.07, QED 0.76
Compound (SMILES): CC1(C)CN=C2C(=O)c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3N2C1
InChIKey: ZTRWPSRAWREGQY-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 2394 nM (pChEMBL 5.619999885559082)
Descriptors: MW 387.44, ALogP 3.07, HBA 5, HBD 1, PSA 78.84, QED 0.88
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)c1ccc(F)cc1
InChIKey: HDSDUHZGXYSYKW-LREOWRDNSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 270.26, ALogP 3.45, HBA 3, HBD 0, PSA 35.53, QED 0.63
Compound (SMILES): Cc1cc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)ccc1F
InChIKey: GQUMSSPCFQPAMJ-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.58, ALogP 3.81, HBA 6, HBD 0, PSA 79.28, QED 0.64
Compound (SMILES): COC(=O)c1cncc(OC[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)C(=O)C2=NCC(C)(C)CN23)c1
InChIKey: ZCPSUPOTPXXJTN-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of c-terminal histidine-tagged human caspase 3 expressed in Escherichia coli assessed as Ac-DEVD-AFC cleavage after 90 mins by spectrophotometry
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 512.59, ALogP 2.54, HBA 9, HBD 0, PSA 118.47, QED 0.54
Compound (SMILES): Cc1cnc2c(Cl)cccc2c1-c1cccc(Oc2cccc(CO)c2)c1
InChIKey: GPEAKTSELXSASN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]T0901317 from human recombinant LXRbeta ligand binding domain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 375.86, ALogP 6.15, HBA 3, HBD 1, PSA 42.35, QED 0.46
Compound (SMILES): C[C@@H]1N[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: XNAOURWCCAEPNE-KGJVWPDLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KIM0
Assay: Inhibition of bovine kidney alpha-L-fucosidase by para-nitrophenolate release assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.27
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NC)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VTYLTHJPDKHLQM-FLNNQWSLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 324.37, ALogP -1.05, HBA 9, HBD 4, PSA 125.19, QED 0.56