lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1
InChIKey: NWGMIELHSCQGOG-ZDUSSCGKSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin) using activated DNA as substrate after 1 hr by streptavidin-horseradish peroxidase-based luminescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 500.46, ALogP 3.81, HBA 6, HBD 1, PSA 96.77, QED 0.43
Compound (SMILES): O=C(c1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2cc(=O)[nH]c(=O)n2Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)CC1
InChIKey: FYNZNIRXAODRQU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp assay
Measurement: IC50 = 47800 nM (pChEMBL 4.320000171661377)
Descriptors: MW 700.1, ALogP 4.54, HBA 9, HBD 1, PSA 134.67, QED 0.25
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccccc2F)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: MUAVGJDOVLBZDM-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by dual luciferase reporter assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): O=C(NC(=O)c1ccc(OCc2ccc(F)cc2)cc1)Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1
InChIKey: KGYLIVTWLRUJTC-UHFFFAOYSA-N
Target: Sonic hedgehog protein (SINGLE PROTEIN), Mus musculus
UniProt: Q62226
Assay: Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by dual luciferase reporter assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 514.94, ALogP 6.56, HBA 4, HBD 3, PSA 96.11, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C2(C(=O)N[C@H]3C4CC5CC3C[C@](C(N)=O)(C5)C4)CC2)cc1F
InChIKey: DBDHNPSFILBIEX-IDNYSXLCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 463.58, ALogP 2.08, HBA 4, HBD 2, PSA 109.57, QED 0.67
Compound (SMILES): CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: SKLZAZBJAPMPHI-FERBBOLQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.23 nM (pChEMBL 8.489999771118164)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): CCCN(CCN1CCN(c2c(Cl)ccc3[nH]ccc23)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: FWMNUBBJKNQYHX-LMOVPXPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 32.7 nM (pChEMBL 7.489999771118164)
Descriptors: MW 473.09, ALogP 4.25, HBA 6, HBD 2, PSA 64.42, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: DBPJWAZLNMDUCJ-NTISSMGPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): N#CCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
InChIKey: MBQJYUJUUCIPML-LMOVPXPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 39.4 nM (pChEMBL 7.409999847412109)
Descriptors: MW 470.05, ALogP 3.37, HBA 7, HBD 2, PSA 88.21, QED 0.54
Compound (SMILES): O=C1CCOc2cc(OCc3ccc(Cl)cc3)ccc21
InChIKey: AKIHKKMHFFWAQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.73, ALogP 3.88, HBA 3, HBD 0, PSA 35.53, QED 0.86
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(F)cc3)cc2O1
InChIKey: SFCWHFUCGPFTBB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.33, ALogP 4.15, HBA 3, HBD 0, PSA 35.53, QED 0.85
Compound (SMILES): CC1(C)CC(=O)c2ccc(OCc3ccc(Cl)cc3)cc2O1
InChIKey: HIXAOBOBFPPMLQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate assessed as decrease in H2O2 production incubated for 15 mins by fluorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.78, ALogP 4.66, HBA 3, HBD 0, PSA 35.53, QED 0.83
Compound (SMILES): CC(=O)c1cc(-c2cccc3nccn23)c2cc(N3CCOCC3)ccn12
InChIKey: LBUBPCSKFDKKFO-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Inhibition of human BAZ2B by alpha screen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.42, ALogP 3.29, HBA 6, HBD 0, PSA 51.25, QED 0.53
Compound (SMILES): CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1
InChIKey: KHWCPNJRJCNVRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) incubated for 30 mins in presence of biotinylated peptide by alpha screen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 371.46, ALogP 4, HBA 5, HBD 0, PSA 64.85, QED 0.61
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc(F)c2)CC1
InChIKey: NLHCISCLHSDPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 471 nM (pChEMBL 6.329999923706055)
Descriptors: MW 420.55, ALogP 3.77, HBA 4, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cc(F)ccc2F)CC1
InChIKey: JTYRRLWDWNUVPG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 438.54, ALogP 3.91, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cnn(C)c2)CC1
InChIKey: DHICCJDVBYVTJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 406.55, ALogP 2.37, HBA 6, HBD 1, PSA 76.46, QED 0.73
Compound (SMILES): CC(C)c1ccccc1OCCN1CCC(NS(=O)(=O)c2cccc3ncccc23)CC1
InChIKey: NPOLKMCQMGALNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 453.61, ALogP 4.18, HBA 5, HBD 1, PSA 71.53, QED 0.55
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2-c2ccccc2)CC1)c1cccc(Cl)c1
InChIKey: MSIBEULIAVFSHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human serotonin 5-HT6 receptor expressed in HEK293 cells after 1 hr by microplate reader based assay
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 471.02, ALogP 4.83, HBA 4, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(N)=O)c1ccc(OCc2ccccc2)cc1
InChIKey: HFILJVMGCLLRPV-YTCPBCGMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 2 NS2B-NS3 protease expressed in Escherichia coli BL21 lambda (DE3) cells using Abz-Nle-Lys-Arg-Arg-Ser-3-(NO2)Tyr as substrate preincubated for 15 mins followed by substrate addition and measured for 15 mins by FRET assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 644.78, ALogP 1.58, HBA 7, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): Cn1nc(O)c(CC(N)C(=O)O)n1
InChIKey: INIGHNGDJJNUCU-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19490
Assay: Displacement of (RS)-[3H]AMPA from recombinant rat GluA1 expressed in baculovirus infected Sf9 insect cell membranes
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 186.17, ALogP -1.52, HBA 6, HBD 3, PSA 114.26, QED 0.53
Compound (SMILES): N[C@H]1CCCN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: VQHMANLEKXLTRQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 kinase (unknown origin) using NH2-AGAGRSRHSSYPAGT-OH as substrate by kinase-Glo assay
Measurement: Ki < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 427.43, ALogP 3.74, HBA 5, HBD 2, PSA 84.14, QED 0.66
Compound (SMILES): Cc1c(-c2cccnc2)[nH]c2ccccc12
InChIKey: AOQRSYDGSPJRIH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccccc21
InChIKey: FVMKJWZVAYTOIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 233.27, ALogP 3.11, HBA 3, HBD 0, PSA 41.61, QED 0.65
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccc(Cl)cc21
InChIKey: XEXRJWZOURZUCX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 267.72, ALogP 3.77, HBA 3, HBD 0, PSA 41.61, QED 0.67
Compound (SMILES): CN(C)S(=O)(=O)Oc1cncc(-c2c(C#N)c3ccccc3n2C)c1
InChIKey: JMCCZWAMXBITAL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.41, ALogP 2.3, HBA 6, HBD 0, PSA 88.22, QED 0.72
Compound (SMILES): CCS(=O)(=O)Nc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: LTSIQEIUTMLEGP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 374.85, ALogP 3.53, HBA 5, HBD 1, PSA 87.78, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2c(C#N)c3ccc(Cl)cc3n2C)c1
InChIKey: UNQXIRZDOXDTMH-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: Inhibition of recombinant rat CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 388.88, ALogP 3.2, HBA 5, HBD 1, PSA 87.78, QED 0.73
Compound (SMILES): O=S(=O)(NC(c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-UHFFFAOYSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human GKRP assessed as inhibition of protein interaction with human glucokinase by measuring ATP depletion after 60 mins by luciferase-based luminescence assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: TYGYAUYMFQMBTE-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q14397
Assay: Binding affinity to human biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.01, ALogP 5.78, HBA 5, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIKey: JGZJHEIVVDMVFN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.53, ALogP 3.81, HBA 6, HBD 1, PSA 75.76, QED 0.74
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LNZYZAVDMUOOBN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 413.52, ALogP 3.76, HBA 6, HBD 1, PSA 84.99, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(Cl)cc2)cc1
InChIKey: FEXBXMJXXABDQF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.94, ALogP 4.4, HBA 5, HBD 1, PSA 75.76, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UKTLMQICPPERPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using p-Nitrophenylacetate as substrate by SDS-PAGE analysis
Measurement: Ki = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 451.5, ALogP 4.77, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1
Measurement: Ki >= 230 nM (pChEMBL 6.638000011444092)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccccc4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DILMSJYJOSOLCR-DYRGRVSNSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I] N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 4.48 nM (pChEMBL 8.350000381469727)
Descriptors: MW 534.36, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-]
InChIKey: LFICDQKLCIXIPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Partial agonist activity at human alpha7 nAChR expressed as xenopus laevis oocytes assessed as increase in receptor desensitization measured after 120 secs by two-electrode voltage-clamp electrophysiology method
Measurement: EC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 262.38, ALogP 1.46, HBA 2, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): CC(C)c1ccc(C(=O)O[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2Nc2nc3cc(F)ccc3[nH]2)cc1
InChIKey: OWXJEEIJHWOZKB-VXKWHMMOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.56, ALogP 5.08, HBA 6, HBD 2, PSA 96.55, QED 0.49
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CNC[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: GHIKRRXJYNSNNF-GOTSBHOMSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.49, ALogP 4.15, HBA 5, HBD 3, PSA 79.04, QED 0.43
Compound (SMILES): Cc1ccc2[nH]c(N[C@H]3CN(C(=O)c4ccccc4)C[C@@H]3OC(=O)c3ccc(-c4ccccc4)cc3)nc2c1
InChIKey: RFWJOTSSJGFXMU-VMPREFPWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.6, ALogP 5.7, HBA 5, HBD 2, PSA 87.32, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H](Nc2nc3cc(F)ccc3[nH]2)[C@@H](OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: ISSOLUDHEZMZKW-UIOOFZCWSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 502.59, ALogP 5.99, HBA 5, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCNC(=O)/C=C/c3ccc(O)c(O)c3)nn2-c2ccc(F)cc2)cc1
InChIKey: LGMBPZFYOGZCPR-LNKIKWGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in calf endotheliocyte assessed as 6keto-PGF1alpha production pretreated for 20 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by radioimmuno assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 568.65, ALogP 4.2, HBA 9, HBD 3, PSA 134.41, QED 0.11
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1O
InChIKey: MAAOJFYIDNGUHF-LNKIKWGQSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in calf endotheliocyte assessed as 6keto-PGF1alpha production pretreated for 20 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by radioimmuno assay
Measurement: IC50 = 20500 nM (pChEMBL 4.690000057220459)
Descriptors: MW 619.64, ALogP 5.42, HBA 10, HBD 1, PSA 120.61, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(SCCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1
InChIKey: SGNXHARFXHAOIS-CAOOACKPSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of COX1 in calf endotheliocyte assessed as 6keto-PGF1alpha production pretreated for 20 mins followed by addition of 10 uM arachidonic acid as substrate for 20 mins by radioimmuno assay
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 598.54, ALogP 5.84, HBA 8, HBD 0, PSA 91.15, QED 0.1
Compound (SMILES): C[C@@](O)(c1cccc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: IIJVSKWKBSNBCJ-AOYPEHQESA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 566.07, ALogP 7.16, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@](O)(c1cccc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: IIJVSKWKBSNBCJ-RSXGOPAZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Inhibition of glucokinase-GKRP binding interaction in mouse hepatocytes assessed as induction of glucokinase translocation
Measurement: EC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 566.07, ALogP 7.16, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): C[C@@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-ILBGXUMGSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 1800 nM (pChEMBL 5.75)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): C[C@](O)(c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1)C(F)(F)F
InChIKey: MBAGUBQPZLMGBR-NOZRDPDXSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 567.05, ALogP 6.56, HBA 5, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4ccccc4Cl)sc23)c1
InChIKey: CNKIRALQQHARGB-XMMPIXPASA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 513.08, ALogP 6.02, HBA 5, HBD 2, PSA 79.29, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(F)cccc4Cl)sc23)c1
InChIKey: MURUMLKNGZQLAO-DEOSSOPVSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 531.07, ALogP 6.15, HBA 5, HBD 2, PSA 79.29, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ccc4Cl)sc23)c1
InChIKey: HVYUHSHGTJVIRH-QHCPKHFHSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)c(F)cc4Cl)sc23)c1
InChIKey: QNKGCEXCZJKHPH-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4cc(N)ncc4Cl)sc23)c1
InChIKey: RYKXFQZROPRKSX-HSZRJFAPSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 529.09, ALogP 4.99, HBA 7, HBD 3, PSA 118.2, QED 0.31
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4nc(N)ncc4Cl)sc23)c1
InChIKey: IPVRCFZXAYJSOI-NRFANRHFSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 530.08, ALogP 4.39, HBA 8, HBD 3, PSA 131.09, QED 0.32
Compound (SMILES): CC(C)(O)c1ccnc(-c2cccc3cc([C@H](NS(=O)(=O)C4CC4)c4c(Cl)cnc(N)c4F)sc23)c1
InChIKey: FBKAQPKUCXZNGQ-QFIPXVFZSA-N
Target: Glucokinase regulatory protein (SINGLE PROTEIN), Mus musculus
UniProt: Q91X44
Assay: Binding affinity to mouse GKRP by surface plasmon resonance analysis
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 547.08, ALogP 5.13, HBA 7, HBD 3, PSA 118.2, QED 0.3
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: OICBIYUMFIKTLO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 418.45, ALogP 3.41, HBA 5, HBD 4, PSA 116.34, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: DAUZZOOVIRGMJX-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 419.44, ALogP 3.41, HBA 5, HBD 5, PSA 128.37, QED 0.24
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: XJGWDJIBLGZJOF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 433.47, ALogP 3.8, HBA 5, HBD 5, PSA 128.37, QED 0.17
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1
InChIKey: WUQQUVVYQPAQAO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.5, ALogP 4.19, HBA 5, HBD 5, PSA 128.37, QED 0.16
Compound (SMILES): COc1ccc(-c2nc(NC(=O)NCCCC(=O)NO)cc3c4ccccc4n(C)c23)cc1
InChIKey: AYZYYWKVKCHUAH-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 447.5, ALogP 3.81, HBA 6, HBD 4, PSA 117.51, QED 0.2
Compound (SMILES): CO[C@]12CC[C@@]3(C[C@@H]1C(=O)NCCCCCCNC(=O)CCN1C(=O)c4cccc5c(N)ccc(c45)C1=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1C)[C@H]2O5
InChIKey: XPBZHVDGZAEQBI-SYHAIWAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human MOR expressed in CHO-FlpIn cell membranes assessed as inhibition of DAMGO-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd = 13.49 nM (pChEMBL 7.869999885559082)
Descriptors: MW 735.88, ALogP 4.05, HBA 9, HBD 4, PSA 163.53, QED 0.12
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@@H]1C3
InChIKey: XDVXQQDQFWVCAU-GOPGUHFVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: CYP Enzyme Inhibition Assay: Human liver microsomes (HLMs) (0.3 mg/mL in 0.1-M potassium phosphate buffer, pH 7.4) are incubated with CYP (cytochromes P450) isozyme-selective substrates (phenacetin for CYP1A2, amodiaquine for CYP2C8, diclofenac for CYP2C9, S-mephenytoin for CYP2C19, Dextromethorphan for CYP2D6, and midalozam for CYP3A4/5), and multiple concentrations of Compound (I-1) or Ko143 (0, 0.041, 0.12, 0.37, 1.11, 3.33, 10, and 30 uM) in 96-well plates. Reactions are initiated by the addition of β-NADPH (2 mM) and MgCl2 (3 mM) in 0.1-M potassium phosphate buffer, pH 7.4. Reactions are incubated for 12 minutes at 37° C., and then terminated by the addition of an equal volume of ACN containing 1-uM carbutamide (IS). The plates are refrigerated at approximately 4° C. for 15 minutes and then centrifuged in order to pellet the precipitated proteins.
Measurement: IC50 = 15380 nM (pChEMBL 4.809999942779541)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: PYKAVGMHBXWHKV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of His-tagged human HER-2 cytoplasmic domain (676-1245 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.51, ALogP 4.04, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: QUDMUIFOLZBGAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): Cc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIKey: NLDQWPZREAMWLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.39, ALogP 3.43, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1
InChIKey: CNYVJDHTGDPUBS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccc(F)cc3)nn2CCN1c1ccc(F)cc1
InChIKey: GKAKWEIIOGWJTD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): O=C1c2cc(COc3ccccn3)nn2CCN1c1ccc(F)cc1
InChIKey: ZCRSCDRPLPELFZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Antagonist activity at human mGlu3 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.34, ALogP 2.66, HBA 5, HBD 0, PSA 60.25, QED 0.73
Compound (SMILES): Cc1cc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2cc1C
InChIKey: HBUDZKAZALTXNS-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 545.61, ALogP 6.69, HBA 5, HBD 0, PSA 41.62, QED 0.25
Compound (SMILES): Cc1ccc2occ(CN3CCN(Cc4cn(-c5cccc(C(F)(F)F)c5)c5ccccc45)CC3)c(=O)c2c1
InChIKey: IZDAKKZWUYYSLJ-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 531.58, ALogP 6.38, HBA 5, HBD 0, PSA 41.62, QED 0.26
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3ccccc32)c1
InChIKey: LCADZHCUPJEXRE-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 492.54, ALogP 3.92, HBA 6, HBD 1, PSA 101.78, QED 0.38
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: OVKYZSZLVDTHKH-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 543.6, ALogP 3.83, HBA 7, HBD 0, PSA 109.9, QED 0.31
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)CC1
InChIKey: UCWKCLHVZCVSBA-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 11040 nM (pChEMBL 4.960000038146973)
Descriptors: MW 541.59, ALogP 3.58, HBA 7, HBD 0, PSA 109.9, QED 0.34
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CASABOSNGORYTE-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Inhibition of human RANKL-induced osteoclastogenesis in RANKL cultured mouse bone marrow cells assessed as reduction in RANKL/M-CSF-induced TRAP activity preincubated with RANKL for 1 hr followed by cell addition and subsequent media replenishment every 48 hrs for 4 days
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 588.6, ALogP 3.74, HBA 9, HBD 0, PSA 153.04, QED 0.2
Compound (SMILES): CN(CCN(C)C(=O)c1cn(S(=O)(=O)c2cccc(N)c2)c2ccccc12)C(=O)c1coc2ccccc2c1=O
InChIKey: CZAITDMWZVDELI-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.62, ALogP 3.41, HBA 8, HBD 1, PSA 135.92, QED 0.3
Compound (SMILES): Nc1cccc(-n2cc(C(=O)N3CCN(C(=O)c4coc5ccccc5c4=O)CC3)c3cc(N)ccc32)c1
InChIKey: WLLNEKBMMNZWLO-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 507.55, ALogP 3.5, HBA 7, HBD 2, PSA 127.8, QED 0.36
Compound (SMILES): O=C(c1coc2ccccc2c1=O)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: PQRRVJMNTHVPPC-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 531.53, ALogP 5.71, HBA 5, HBD 0, PSA 58.69, QED 0.3
Compound (SMILES): O=C(c1ccccc1)N1CCN(Cc2cn(-c3cccc(C(F)(F)F)c3)c3ccccc23)CC1
InChIKey: DPQARZPMIQSQSR-UHFFFAOYSA-N
Target: Tumor necrosis factor ligand superfamily member 11 (SINGLE PROTEIN), Homo sapiens
UniProt: O14788
Assay: Binding affinity to GST-fused human RANKL extracellular domain (Lys159 to Asp317 residues) expressed in Escherichia coli BL21(DE3) pLysS by fluorescence spectrophotometric assay
Measurement: Kd = 18640 nM (pChEMBL 4.730000019073486)
Descriptors: MW 463.5, ALogP 5.61, HBA 3, HBD 0, PSA 28.48, QED 0.39
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YWRRVZYQZWHQKZ-HKUYNNGSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase 3 (unknown origin) using DEVD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.5, ALogP 1.39, HBA 5, HBD 2, PSA 133.36, QED 0.69
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2ccccc2c1
InChIKey: ZDQUBYIEQLXZGB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 448 nM (pChEMBL 6.349999904632568)
Descriptors: MW 408.4, ALogP 3.46, HBA 4, HBD 1, PSA 76.13, QED 0.7
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc2c(c1)CCCC2
InChIKey: GKZPYWFFVYSYAD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 2 hrs by TR-FRET assay
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 412.43, ALogP 3.18, HBA 4, HBD 1, PSA 76.13, QED 0.82
Compound (SMILES): O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cnc2ccccc2c1
InChIKey: DWICMVYFMPAZJL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to GST-PPAR-beta/delta LBP (unknown origin) after 3 hrs by TR-FRET assay
Measurement: IC50 = 1431 nM (pChEMBL 5.840000152587891)
Descriptors: MW 409.39, ALogP 2.85, HBA 5, HBD 1, PSA 89.02, QED 0.7
Compound (SMILES): COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC
InChIKey: SUQZCEUKWPKXEE-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.42, ALogP 3.25, HBA 7, HBD 0, PSA 101.93, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LQQSMZSSCQAWEJ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 282.35, ALogP 2.43, HBA 6, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: LKUSXAFRJQEBAZ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 361.25, ALogP 3.19, HBA 6, HBD 2, PSA 81.65, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCc3ccccc3)nc21
InChIKey: ZUYTYAOCIXZTBJ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 348.41, ALogP 3.69, HBA 7, HBD 2, PSA 94.79, QED 0.55
Compound (SMILES): CCCn1cnc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: RETQRKAHVQOYFL-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 296.38, ALogP 2.47, HBA 6, HBD 2, PSA 81.65, QED 0.73
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: MNRXNKIRMSHKTK-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 375.27, ALogP 3.24, HBA 6, HBD 2, PSA 81.65, QED 0.65
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCc3ccccc3)nc21
InChIKey: VPLUNXFWUCASHO-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 362.44, ALogP 3.73, HBA 7, HBD 2, PSA 94.79, QED 0.52
Compound (SMILES): CCCn1cnc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: BGSREXUDBYCXIP-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 310.4, ALogP 2.86, HBA 6, HBD 2, PSA 81.65, QED 0.66
Compound (SMILES): CCCn1c(Br)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: GTYFGLCBNPFEEH-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 389.3, ALogP 3.63, HBA 6, HBD 2, PSA 81.65, QED 0.48
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(N)nc(NCCCc3ccccc3)nc21
InChIKey: DDNMQJSUCDRLIP-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.46, ALogP 4.12, HBA 7, HBD 2, PSA 94.79, QED 0.45
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)ncnc21
InChIKey: QCPQGILJZBEKPE-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 29100 nM (pChEMBL 4.539999961853027)
Descriptors: MW 267.34, ALogP 2.85, HBA 5, HBD 1, PSA 55.63, QED 0.77
Compound (SMILES): CCCn1c(Br)nc2c(NCc3ccccc3)ncnc21
InChIKey: NJVWKROFIGALGW-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 346.23, ALogP 3.61, HBA 5, HBD 1, PSA 55.63, QED 0.72
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCc3ccccc3)ncnc21
InChIKey: DDNPOWLTSXEJJV-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 333.4, ALogP 4.11, HBA 6, HBD 1, PSA 68.77, QED 0.57
Compound (SMILES): CCCn1cnc2c(NCCc3ccccc3)ncnc21
InChIKey: BUMUDQZHNDGESK-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 281.36, ALogP 2.89, HBA 5, HBD 1, PSA 55.63, QED 0.75
Compound (SMILES): CCCn1c(Br)nc2c(NCCc3ccccc3)ncnc21
InChIKey: YQBFVKMIEBRWHH-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 360.26, ALogP 3.65, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCc3ccccc3)ncnc21
InChIKey: HHYWILXYLDXMPP-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.42, ALogP 4.15, HBA 6, HBD 1, PSA 68.77, QED 0.54
Compound (SMILES): CCCn1cnc2c(NCCCc3ccccc3)ncnc21
InChIKey: FQKNPLGJCOWHHW-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 295.39, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.68
Compound (SMILES): CCCn1c(Br)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: HHALEILIOZZTHT-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 374.29, ALogP 4.04, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): CCCn1c(-c2ccco2)nc2c(NCCCc3ccccc3)ncnc21
InChIKey: KWEBXLGAMBZZSQ-UHFFFAOYSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 959 nM (pChEMBL 6.019999980926514)
Descriptors: MW 361.45, ALogP 4.54, HBA 6, HBD 1, PSA 68.77, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: UROMPZIPIORZKO-PXNSSMCTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase 3 (unknown origin) using DEVD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 456.52, ALogP 1.4, HBA 6, HBD 2, PSA 142.59, QED 0.61
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1
InChIKey: ZWNFXBJAGVYQIA-UNMCSNQZSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of recombinant caspase 3 (unknown origin) using DEVD-AFC fluorogenic substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.61, ALogP 2.69, HBA 5, HBD 2, PSA 133.36, QED 0.63
Compound (SMILES): CCOC(=O)c1cc(C)sc1NC(=O)CC1SC(=N)NC1=O
InChIKey: LLRJLZXHXLFWBZ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Negative allosteric modulation of rat GluN1a/GluN2A receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine glycine induced-current by voltage clamp recording method
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 341.41, ALogP 1.73, HBA 7, HBD 3, PSA 108.35, QED 0.71
Compound (SMILES): CCc1c(C)sc(NC(=O)CC2SC(=N)NC2=O)c1C(=O)OC
InChIKey: NNZMFQKHLIFUGW-UHFFFAOYSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of rat GluN1a/GluN2D receptor expressed in Xenopus laevis oocytes assessed as suppression of 100 uM glutamate and 30 uM glycine induced-current by voltage clamp recording method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 355.44, ALogP 1.9, HBA 7, HBD 3, PSA 108.35, QED 0.7