lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC(C)(C)C)cc21
InChIKey: RMBVKNPBTRNOPG-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 464.65, ALogP 4.72, HBA 4, HBD 3, PSA 70.59, QED 0.53
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PSUGQZDSIJNGJX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 465.64, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: ZAJKCLUZHUAIIX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 483.63, ALogP 4.25, HBA 5, HBD 3, PSA 83.48, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(Cl)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: DOUDLQBZEIQPDX-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 500.08, ALogP 4.77, HBA 5, HBD 3, PSA 83.48, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OC(F)(F)F)cc1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: VOPNGBLDZXPEHL-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 549.63, ALogP 5.01, HBA 6, HBD 3, PSA 92.71, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)CC2)cc1
InChIKey: YLMVVEDAZPUKCY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 497.66, ALogP 3.45, HBA 6, HBD 0, PSA 70.16, QED 0.61
Compound (SMILES): CC1(C)CCCN(CCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1
InChIKey: UZFUMFWJEGINFP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to human histamine H1 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 556.75, ALogP 6.77, HBA 4, HBD 1, PSA 70.08, QED 0.28
Compound (SMILES): CC(C)N1CCCN(C(=O)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1
InChIKey: AHHPKVQYHXNBQN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 398.47, ALogP 3.26, HBA 4, HBD 0, PSA 39.68, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(CN2CCC(C3CCN(Cc4ccc(C(=O)NC(C)C)cc4)CC3)CC2)cc1
InChIKey: RXWSDELIXSDNSN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 548.82, ALogP 5.67, HBA 5, HBD 1, PSA 48.05, QED 0.35
Compound (SMILES): COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: ZQYDYFCAHHBFKE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.47, ALogP 5.02, HBA 7, HBD 1, PSA 69.79, QED 0.43
Compound (SMILES): CC#Cc1cncc(-c2ccc([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
InChIKey: UGDBWUJFNMDDPJ-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
Compound (SMILES): CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)cs2)c1
InChIKey: ZDAZONGVCHDCDF-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 338.44, ALogP 2.78, HBA 4, HBD 2, PSA 69.08, QED 0.83
Compound (SMILES): CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1
InChIKey: IJYPXSRDUPWKPB-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 by FRET assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 372.88, ALogP 3.44, HBA 4, HBD 2, PSA 69.08, QED 0.79
Compound (SMILES): CC#Cc1cncc(-c2cc([C@]3(C)CC(=O)N(C)C(=N)N3)c(Cl)s2)c1
InChIKey: BIJGCEOIVVAQBS-SFHVURJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells expressing APPswe/lon assessed as inhibition of amyloid beta-40 production
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 372.88, ALogP 3.44, HBA 4, HBD 2, PSA 69.08, QED 0.79
Compound (SMILES): Cn1nc(-c2ccc3c(c2)OCO3)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: FEQRWFABERLIOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38MAPKalpha using GST-ATF2 (1 to 115) as substrate preincubated for 30 mins before [gamma-32P]-ATP addition measured after 10 mins by liquid scintillation counting in presence of 100 units/mL of catalase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 313.27, ALogP -0.23, HBA 9, HBD 0, PSA 101.13, QED 0.61
Compound (SMILES): C[C@@H]1[C@H](C)[C@@H](c2ccc3c(c2)OCO3)O[C@@H]1c1ccc2c(c1)OCO2
InChIKey: QFUXQRHAJWXPGP-YLYZPZNOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.38, ALogP 4.23, HBA 5, HBD 0, PSA 46.15, QED 0.82
Compound (SMILES): N=C1NC2C(/N=N/c3ccc(Br)cc3)C(=N)NN2c2[nH][nH]c(=N)c21
InChIKey: XFESENCNLKPNLM-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 389.22, ALogP 1.29, HBA 6, HBD 7, PSA 155.15, QED 0.39
Compound (SMILES): COc1ccc(-c2nnc3sc4c5ccccc5ccc4n23)cc1
InChIKey: HLIMLOCFQJDVDJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 331.4, ALogP 4.77, HBA 5, HBD 0, PSA 39.42, QED 0.47
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3cn[nH]c3)ccc2o1
InChIKey: DATDVQKGDSNVRT-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 295.39, ALogP 3.85, HBA 3, HBD 1, PSA 45.06, QED 0.79
Compound (SMILES): CCNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: SXMBKHYDZOCBMT-PPUGGXLSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.4, ALogP 3.13, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): COc1nc(/C=C/c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1
InChIKey: SSGLBUGNISHUAO-RDELFYGPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of human gamma-secretase assessed as inhibition of amyloid beta (1 to 42 residues) production by ELISA
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.49, ALogP 5.29, HBA 7, HBD 0, PSA 70.65, QED 0.39
Compound (SMILES): COc1cc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1
InChIKey: CBZHFCPGQAUEJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SK-N-BE(2) cells expressing wild type APP 695 assessed as reduction in amyloid beta 42 level after overnight incubation by sandwich immunoassay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 427.48, ALogP 5.63, HBA 6, HBD 1, PSA 56.9, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FYUUNYNZWADHLV-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 533.64, ALogP 5.13, HBA 5, HBD 3, PSA 83.48, QED 0.44
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)cc1F)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: AAHFBZODUHKGBC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: KVLZAJQNNNTHPD-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 501.62, ALogP 4.39, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NHIPWBOQIBZBNP-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 497.66, ALogP 4.56, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: MYTVXNHBRORZBI-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 551.63, ALogP 5.27, HBA 5, HBD 3, PSA 83.48, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(OC(F)(F)F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: PIKUTRPQMRVSAL-KMDXXIMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 567.62, ALogP 5.15, HBA 6, HBD 3, PSA 92.71, QED 0.36
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(F)c(C#N)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: YRBNTISLTUJTJI-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 508.64, ALogP 4.13, HBA 6, HBD 3, PSA 107.27, QED 0.5
Compound (SMILES): COc1cc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)ccc1F
InChIKey: DTZPIFYDDLMENC-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 513.65, ALogP 4.26, HBA 6, HBD 3, PSA 92.71, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: SAHAOYKXDZOYLC-KKUQBAQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 497.66, ALogP 4.56, HBA 5, HBD 3, PSA 83.48, QED 0.5
Compound (SMILES): COc1ccc(C[C@H](NC(C)=O)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ncc(CC(C)(C)C)cc32)cc1F
InChIKey: RSABACCPSRMLRM-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 513.65, ALogP 4.26, HBA 6, HBD 3, PSA 92.71, QED 0.46
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]3CC[C@@]4(O)[C@H]5Cc6ccc(O)c7c6[C@@]4(CCN5CC4CC4)[C@H]3O7)cc2C)cc1.Cl
InChIKey: VFWCHEVUIOLGKL-PVDQMAJASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 1032.29
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2c(C)cc(NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)NC)cc2C)cc1.Cl
InChIKey: VHQPEXKNVPFRRE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 720.91, ALogP 3.09, HBA 8, HBD 5, PSA 167.2, QED 0.13
Compound (SMILES): CNC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: QTZJLWFULMKGIZ-BDSZUSOGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 671.79, ALogP -0.38, HBA 10, HBD 6, PSA 187.79, QED 0.12
Compound (SMILES): C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: MIXOHPZCHZHHDN-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: JESYOVHVFOMDTA-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccc(O[C@H](C)C(=O)Nc2nc(-c3ccccc3)n[nH]2)cc1
InChIKey: RDZNLLGXAYYJJS-CYBMUJFWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 3.19, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: LQIMJLRYHPNVSC-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.79, ALogP 3.53, HBA 4, HBD 2, PSA 79.9, QED 0.74
Compound (SMILES): C[C@@H](Oc1ccccc1F)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: CBMMTMVYWAPTAN-LLVKDONJSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 326.33, ALogP 3.02, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: QEBGDAXCDXZCHH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 356.81, ALogP 3.92, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): CC[C@@H](Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: HLRYLSLKGMHUIW-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.37, ALogP 3.27, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): Cc1cccc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: IYUUTJNKJYFZRY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: SMKGGROYQAQCRQ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 294.31, ALogP 2.49, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: LIWQLVVQJLOYQG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 308.34, ALogP 2.8, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1cccc(C)c1OCC(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: UXYCTALHOWXMTN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): O=C(COc1ccc2c(c1)CCC2)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: VABPMXNJLMPQNR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 334.38, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.75
Compound (SMILES): Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccccc3)n[nH]2)c1
InChIKey: ITKWIBGPSULSAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 322.37, ALogP 3.11, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): C[C@@H](Sc1ccccc1)C(=O)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: SIEKMMVTGNLKTQ-GFCCVEGCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 324.41, ALogP 3.59, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(CCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: IAXHPEHCYOLQQC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 292.34, ALogP 3.04, HBA 3, HBD 2, PSA 70.67, QED 0.76
Compound (SMILES): O=C(COCc1ccccc1)Nc1nc(-c2ccccc2)n[nH]1
InChIKey: UMMLQJMMIYGHCH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from human A2A adenosine receptor expressed in HEK293 cells after 60 mins by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 308.34, ALogP 2.63, HBA 4, HBD 2, PSA 79.9, QED 0.73
Compound (SMILES): O=C(COc1ccccc1)Nc1nc(-c2ccc(F)cc2)n[nH]1
InChIKey: DJVRIRUVAXISMT-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]DPCPX from human A3 adenosine receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 312.3, ALogP 2.63, HBA 4, HBD 2, PSA 79.9, QED 0.76
Compound (SMILES): Cc1ccc(/N=N/c2c(=N)[nH]n3cc4c(nc23)CCCC4)cc1
InChIKey: BIOBOUAUSSZFBX-QZQOTICOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 306.37, ALogP 3.74, HBA 5, HBD 2, PSA 81.66, QED 0.69
Compound (SMILES): COc1ccc(/N=N/c2c(=N)[nH]n3cc4c(nc23)CCC4)cc1
InChIKey: RSVIUMBOCMSOAO-FMQUCBEESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Displacement of FITC-JIP peptide from human His-tagged JNK2alpha2 after 30 mins by fluorescence assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 308.35, ALogP 3.05, HBA 6, HBD 2, PSA 90.89, QED 0.73
Compound (SMILES): CC#C[C@H](CC(=O)O)c1ccc(OCc2ccc(-c3cccc(OC)c3)cc2)cc1
InChIKey: GPGWSJNBTROZBS-JOCHJYFZSA-N
Target: GPR40-Galpha16 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30679
Assay: Agonist activity at human GPR40/Galpha-16 expressed in HEK293 cells by Fluo4-AM dye based intracellular calcium flux assay
Measurement: EC50 = 93.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 400.47, ALogP 5.52, HBA 3, HBD 1, PSA 55.76, QED 0.51
Compound (SMILES): COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C(C)(C)C)c1
InChIKey: YBEQAKFLMMFRMV-VWLOTQADSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at GPR40 expressed in CHO cells after 20 seconds by aequorin bioluminescence assay in presence of 100 % human serum
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 476.59, ALogP 7.35, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(C(F)(F)F)c(F)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: NOEBJLGZGKXWLU-CCDWMCETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE by cells based assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 551.63, ALogP 5.27, HBA 5, HBD 3, PSA 83.48, QED 0.39
Compound (SMILES): C[C@H](Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ncc(F)cn1
InChIKey: YKPNHIXFGPKGEI-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.39, ALogP 3.12, HBA 7, HBD 2, PSA 97.2, QED 0.56
Compound (SMILES): Cc1cc(-n2cnc3ccc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: SKSNCQVCTOVJTO-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 338.35, ALogP 2.55, HBA 7, HBD 2, PSA 97.2, QED 0.59
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: FZBVNCFBCNXULH-LBPRGKRZSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.42, ALogP 3.64, HBA 7, HBD 2, PSA 93.54, QED 0.53
Compound (SMILES): CC(C)Oc1cc(-n2cnc3ccc(N[C@@H](CO)c4ccc(F)cn4)nc32)n[nH]1
InChIKey: CEDQYWYBSMPQAF-HNNXBMFYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 397.41, ALogP 2.61, HBA 8, HBD 3, PSA 113.77, QED 0.44
Compound (SMILES): CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)n[nH]1
InChIKey: ORGZROPLWGSXRB-JTQLQIEISA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Amplified Luminescent Proximity Assay: To measure JAK2 kinase activity, a commercially available purified enzyme may be used. The enzyme may be a C-terminal His6-tagged, recombinant, human JAK2, amino acids 808-end, (Genbank Accession number NM 004972) expressed by baculovirus in Sf21 cells (Upstate Biotechnology MA). After incubation of the kinase with a biotinylated substrate and adenosine triphosphate (ATP) for 60 minutes at room temperature, the kinase reaction may be stopped by the addition of 30 mM ethylenediaminetetraacetic acid (EDTA). The reaction may be performed in 384 well microtitre plates and the reaction products may be detected with the addition of streptavidin coated Donor Beads and phosphotyrosine-specific antibodies coated Acceptor Beads using the EnVision Multilabel Plate Reader after an overnight incubation at room temperature.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.39, ALogP 2.43, HBA 9, HBD 2, PSA 119.32, QED 0.52
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](NC(=O)COCC(=O)NCCCCCNC(=O)COCC(=O)Nc2cccc4c6c([nH]c24)[C@@H]2Oc4c(OCCc7ccccc7)ccc7c4[C@@]24CCN(CC2CC2)[C@H](C7)[C@]4(O)C6)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: UWJBWPTZMWPJLO-AQCFVGFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1134.34
Compound (SMILES): Nc1cccc2c3c([nH]c12)[C@@H]1Oc2c(OCCc4ccccc4)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
InChIKey: HXOIETBHRZNHME-WDJKZLNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mouse MOR expressed in HEK293 cells
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 533.67, ALogP 5.07, HBA 5, HBD 3, PSA 83.74, QED 0.3
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccccc2)C(=O)N1
InChIKey: NWWZGWZTAZLVRQ-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 262.22, ALogP -0.64, HBA 5, HBD 3, PSA 112.57, QED 0.49
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(C(F)(F)F)cc2)C(=O)N1
InChIKey: LXUDTRDQVKIQBB-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant MMP8 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 330.22, ALogP 0.38, HBA 5, HBD 3, PSA 112.57, QED 0.55
Compound (SMILES): COc1ccc(C(=O)CC2(O)C(=O)NC(=O)NC2=O)cc1
InChIKey: NYMLUNFPRGMRNW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 292.25, ALogP -0.63, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N1
InChIKey: QYUJNLGEANWSCR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 338.32, ALogP 1.02, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc(Cl)c3)cc2)C(=O)N1
InChIKey: HWKBTEUWFWNXHM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C(=O)N1
InChIKey: PMSYYJDPQTWTTO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 383.32, ALogP 0.93, HBA 7, HBD 3, PSA 155.71, QED 0.3
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AADOVZDIDBIZSH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 352.35, ALogP 1.33, HBA 5, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: AHVFZGRDMQDODJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 372.76, ALogP 1.68, HBA 5, HBD 3, PSA 112.57, QED 0.56
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(CO)cc3)cc2)C(=O)N1
InChIKey: FHMXFHQIBLHDDW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 368.35, ALogP 0.52, HBA 6, HBD 4, PSA 132.8, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: AGAWLHFJRLMKEA-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 368.35, ALogP 1.03, HBA 6, HBD 3, PSA 121.8, QED 0.54
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)N1
InChIKey: SDXNOQQCPWCNQG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 422.32, ALogP 1.92, HBA 6, HBD 3, PSA 121.8, QED 0.5
Compound (SMILES): CSc1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: NNAGWFHDLZVPJZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 384.41, ALogP 1.75, HBA 6, HBD 3, PSA 112.57, QED 0.41
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: DUYNKLSOEWBOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 416.41, ALogP 0.43, HBA 7, HBD 3, PSA 146.71, QED 0.47
Compound (SMILES): CC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: HIPJPXVTDXVQMU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.36, ALogP 1.23, HBA 6, HBD 3, PSA 129.64, QED 0.53
Compound (SMILES): NC(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: OROXFGPUFVFZQS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.34, ALogP 0.12, HBA 6, HBD 4, PSA 155.66, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(-c2ccc(C(=O)CC3(O)C(=O)NC(=O)NC3=O)cc2)cc1
InChIKey: BHEWROOMWGCNFD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.4, ALogP 0.73, HBA 6, HBD 3, PSA 132.88, QED 0.49
Compound (SMILES): O=C1NC(=O)C(O)(CC(=O)c2ccc(-c3ccsc3)cc2)C(=O)N1
InChIKey: VGXSIAPPDJZRCX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant MMP9 catalytic site using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg as substrate incubated for 30 mins prior to substrate addition measured after 3 hrs by fluorimetric assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 344.35, ALogP 1.08, HBA 6, HBD 3, PSA 112.57, QED 0.57
Compound (SMILES): CC(=O)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: SEHXMGVQUDTTFH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 278.36, ALogP 3.11, HBA 2, HBD 0, PSA 32.67, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: ZMNUYNSZJGYBBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 355.44, ALogP 4.8, HBA 2, HBD 1, PSA 44.7, QED 0.72
Compound (SMILES): O=C(NC1CCCCC1)N1CC(Cc2ccccc2)C(c2ccccc2)=N1
InChIKey: MMYHWSSYVWCYBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 361.49, ALogP 4.61, HBA 2, HBD 1, PSA 44.7, QED 0.85
Compound (SMILES): O=C(Nc1ccccc1)N1CC(Cc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NFCGWQZELQIMSX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 389.89, ALogP 5.45, HBA 2, HBD 1, PSA 44.7, QED 0.63
Compound (SMILES): O=C(NC1CCCCC1)N1CC(Cc2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LTZRCLLEOYQAII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 395.93, ALogP 5.26, HBA 2, HBD 1, PSA 44.7, QED 0.75
Compound (SMILES): Cc1cccc(C2=NN(C(=O)Nc3ccccc3)CC2Cc2ccccc2)c1
InChIKey: RAGYWYVHJWEEIO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 369.47, ALogP 5.11, HBA 2, HBD 1, PSA 44.7, QED 0.68
Compound (SMILES): Cc1cccc(C2=NN(C(=O)NC3CCCCC3)CC2Cc2ccccc2)c1
InChIKey: VYMYVFYIWQAGTQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 375.52, ALogP 4.92, HBA 2, HBD 1, PSA 44.7, QED 0.81
Compound (SMILES): Cc1cc(C2=NN(C(=O)Nc3ccccc3)CC2Cc2ccccc2)ccc1Cl
InChIKey: ZTCBBXBKENLBTH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 403.91, ALogP 5.76, HBA 2, HBD 1, PSA 44.7, QED 0.59
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3CCCCC3)CC2Cc2ccccc2)ccc1Cl
InChIKey: KSZPIHAXMHBLHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 409.96, ALogP 5.57, HBA 2, HBD 1, PSA 44.7, QED 0.7
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3C4(C)CCC(C4)C3(C)C)CC2Cc2ccccc2)ccc1Cl
InChIKey: MQHICJVDYIXPEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.05, ALogP 6.45, HBA 2, HBD 1, PSA 44.7, QED 0.56
Compound (SMILES): Cc1ccc(CC2CN(C(=O)Nc3ccccc3)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: MPSGYMNNAPVFRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 417.94, ALogP 6.07, HBA 2, HBD 1, PSA 44.7, QED 0.55
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3CCCCC3)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: UCDCIZSUJJLWLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 423.99, ALogP 5.88, HBA 2, HBD 1, PSA 44.7, QED 0.66
Compound (SMILES): Cc1ccc(CC2CN(C(=O)NC3C4(C)CCC(C4)C3(C)C)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: SAZCFFCYWUHWFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 478.08, ALogP 6.76, HBA 2, HBD 1, PSA 44.7, QED 0.52
Compound (SMILES): Cc1cc(C2=NN(C(=O)NC3CCCCC3)CC2C2CCCC2)ccc1Cl
InChIKey: XJTZVQABWKWVIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in CHO cell membranes after 1 hr by scintillation counting
Measurement: Ki = 3639 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.96, ALogP 5.52, HBA 2, HBD 1, PSA 44.7, QED 0.73
Compound (SMILES): Cc1cccc2c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)nc(N3CCN(C)CC3)nc12
InChIKey: VNPLXDZLURAZHZ-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cccc(Cl)c45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: NSFGGHWNWJTVMO-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5ccc(Cl)cc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: ZRYGSUWUNVQPFR-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5cc(Cl)ccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: UHIFMIXIMAHXIB-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): CN1CCN(c2nc(C3=C(c4c[nH]c5c(Cl)cccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: AQGHYUYFBXMRBC-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.94, ALogP 3.08, HBA 6, HBD 2, PSA 94.22, QED 0.44
Compound (SMILES): Cc1cccc2c(C3=C(c4nc(N5CCN(C)CC5)nc5ccccc45)C(=O)NC3=O)c[nH]c12
InChIKey: FANQQVWXAKUWNI-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): CN1CCN(c2nc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIKey: OWLWQUHZHTVSAN-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 452.52, ALogP 2.44, HBA 7, HBD 1, PSA 83.36, QED 0.48
Compound (SMILES): CC(C)n1cc(C2=C(c3nc(N4CCN(C)CC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: JHFLXYPDFJHPMX-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.57, ALogP 3.48, HBA 7, HBD 1, PSA 83.36, QED 0.45
Compound (SMILES): Cc1[nH]c2ccccc2c1C1=C(c2nc(N3CCN(C)CC3)nc3ccccc23)C(=O)NC1=O
InChIKey: UWFSHWFUBYEFAT-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 452.52, ALogP 2.74, HBA 6, HBD 2, PSA 94.22, QED 0.46
Compound (SMILES): Cn1cc(C2=C(c3nc(N4CCNCC4)nc4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: URLJNGHIJZMXTK-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta-1 by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 438.49, ALogP 2.1, HBA 7, HBD 2, PSA 92.15, QED 0.48
Compound (SMILES): C=CCCC(=O)N1C[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C1=O
InChIKey: VYEDIUSUJGAGMG-WBVHZDCISA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human recombinant FAAH using [3H]anandamide by competitive hydrolysis assay
Measurement: IC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 343.42, ALogP 2.89, HBA 4, HBD 0, PSA 63.68, QED 0.39