lovingscience/chembl-v37-raw-activities huggingface dataset:
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), West Nile virus
UniProt: P06935
Assay: Inhibition of West Nile virus NS2B-NS3 protease preincubated with protein for 15 mins followed by Abz-Gly-Leu-Lys-Arg-Gly-Gly-3-(NO2)-Tyr substrate addition and measured by continuous fluorometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 644.78, ALogP 1.58, HBA 7, HBD 8, PSA 227.54, QED 0.05
Compound (SMILES): Cn1nnc(O)c1CC(N)C(=O)O
InChIKey: TYIWZXWKUZWIIO-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Agonist activity at GluA4 receptor (unknown origin) expressed in HEK293 cells assessed induction of S-glutamate-induced calcium flux measured after 90 secs in presence of cyclothiazide by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 55000 nM (pChEMBL 4.260000228881836)
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-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 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), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 208.26, ALogP 3.54, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): Cc1c(-c2cccnc2)n(C)c2ccccc12
InChIKey: OYMBIOMXTNJALB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 222.29, ALogP 3.55, HBA 2, HBD 0, PSA 17.82, QED 0.62
Compound (SMILES): Cn1c(-c2cccnc2)c(C#N)c2ccccc21
InChIKey: FVMKJWZVAYTOIF-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 388.88, ALogP 3.2, HBA 5, HBD 1, PSA 87.78, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2cc3cnc(Cl)cc3n2C)c1
InChIKey: XCNJEZSMUUVBPP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 364.86, ALogP 2.73, HBA 5, HBD 1, PSA 76.88, QED 0.71
Compound (SMILES): CCS(=O)(=O)NCc1cncc(-c2cc3ccc(Cl)nc3n2C)c1
InChIKey: UBIOLVNQWDPYRD-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using 11-deoxycorticosterone as substrate after 2 hrs by scintillation proximity assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 364.86, ALogP 2.73, HBA 5, HBD 1, PSA 76.88, QED 0.71
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 biotinylated AviTag GKRP assessed as inhibition of protein interaction with fluorescein tagged human glucokinase by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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](c1ccccc1)c1cc2ccccc2o1)c1ccc2c(c1)OCCCO2
InChIKey: KMUUQMAWJDDNPP-XMMPIXPASA-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 435.5, ALogP 4.66, HBA 5, HBD 1, PSA 77.77, QED 0.49
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2o1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: PHIWVLWYGPATHV-XMMPIXPASA-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 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 469.95, ALogP 5.32, HBA 5, HBD 1, PSA 77.77, QED 0.43
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: TYGYAUYMFQMBTE-XMMPIXPASA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Binding affinity to human glucokinase by surface plasmon resonance analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 486.01, ALogP 5.78, HBA 5, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(O)CO2
InChIKey: VDVAAGOLMLJQEY-OODIQHKMSA-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 502.01, ALogP 4.75, HBA 6, HBD 2, PSA 84.86, QED 0.41
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(F)CO2
InChIKey: JRUJLWQVCJSIOM-OODIQHKMSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 504, ALogP 5.73, HBA 5, HBD 1, PSA 64.63, QED 0.38
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCC(F)(F)CO2
InChIKey: QAVHRDTZAMVYJS-HSZRJFAPSA-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 521.99, ALogP 6.03, HBA 5, HBD 1, PSA 64.63, QED 0.35
Compound (SMILES): O=S(=O)(N[C@@H](c1nc2cccnc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: ICOXSWPOKXQVLK-HXUWFJFHSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 487.99, ALogP 4.57, HBA 7, HBD 1, PSA 90.41, QED 0.44
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCCO2
InChIKey: LBZRWOSPKDKIOG-HSZRJFAPSA-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 471.99, ALogP 5.39, HBA 5, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIKey: KZZKOTOGIMELBM-JOCHJYFZSA-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 457.96, ALogP 5.35, HBA 5, HBD 1, PSA 64.63, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@@H](c2cc3ccccc3s2)c2ccccc2Cl)cc1
InChIKey: QVHNWDBNBHLGMA-JOCHJYFZSA-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 443.98, ALogP 5.63, HBA 4, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)c1ccccc1
InChIKey: ASFRIKCYGNKBCF-OAQYLSRUSA-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 413.95, ALogP 5.62, HBA 3, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): O=S(=O)(N[C@@H](c1cc2ccccc2s1)c1ccccc1Cl)C1CC1
InChIKey: IISHLQHSFRXAQC-GOSISDBHSA-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 377.92, ALogP 4.73, HBA 3, HBD 1, PSA 46.17, QED 0.7
Compound (SMILES): CC1CCCN(CCCCCOc2ccc(Cl)cc2)C1.O=C(O)C(=O)O
InChIKey: KZKISYHAVZHQKL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 295.85, ALogP 4.62, HBA 2, HBD 0, PSA 12.47, QED 0.68
Compound (SMILES): Clc1ccc(OCCCCCCCN2CCCCC2)cc1.O=C(O)C(=O)O
InChIKey: JEZMZWXFOXIDPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-Nalpha-methylhistamine from human recombinant histamine H3 receptor expressed in HEK293 cells after 90 mins
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.88, ALogP 5.16, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccco2)cc1
InChIKey: LFTBTXRZYMBASU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.39, ALogP 2.88, HBA 6, HBD 1, PSA 102.04, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccco2)cc1
InChIKey: UAGNZJQVLGANQH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 373.46, ALogP 3.34, HBA 6, HBD 1, PSA 88.9, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2cccs2)cc1
InChIKey: YGQSRWNMPUCVQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 373.46, ALogP 3.34, HBA 6, HBD 1, PSA 88.9, QED 0.76
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2cccs2)cc1
InChIKey: JGZJHEIVVDMVFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 389.53, ALogP 3.81, HBA 6, HBD 1, PSA 75.76, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3ccco3)CC2c2ccccc2)cc1
InChIKey: FRLHQYBHNVGPBQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 367.43, ALogP 3.28, HBA 5, HBD 1, PSA 88.9, QED 0.77
Compound (SMILES): COc1ccc(C2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BPTNUDPRRBPHRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 397.46, ALogP 3.29, HBA 6, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): COc1ccc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LNZYZAVDMUOOBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
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(c3ccco3)CC2c2ccc(Cl)cc2)cc1
InChIKey: ZYTBAYUXHYASOF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 401.88, ALogP 3.94, HBA 5, HBD 1, PSA 88.9, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(Cl)cc2)cc1
InChIKey: FEXBXMJXXABDQF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 2640 nM (pChEMBL 5.579999923706055)
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(c3ccco3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: IYKCZODWNDOPHB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 435.43, ALogP 4.3, HBA 5, HBD 1, PSA 88.9, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(N2N=C(c3cccs3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIKey: UKTLMQICPPERPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 451.5, ALogP 4.77, HBA 5, HBD 1, PSA 75.76, QED 0.62
Compound (SMILES): COc1cc(C2CC(c3ccco3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: MRRSCCZDIPUBAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 457.51, ALogP 3.31, HBA 8, HBD 1, PSA 116.59, QED 0.58
Compound (SMILES): COc1cc(C2CC(c3cccs3)=NN2c2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: SLMRXKYNFFZDRU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 by enzyme immuno assay
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 473.58, ALogP 3.78, HBA 8, HBD 1, PSA 103.45, QED 0.56
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C#N)cc2)CC1.[I-]
InChIKey: CODZVLVSXQWNPO-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at alpha9alpha10 nAChR (unknown origin)
Measurement: EC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 244.36, ALogP 2.23, HBA 2, HBD 0, PSA 27.03, QED 0.76
Compound (SMILES): CCNc1nc(I)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: ZCKLVSWYDNRQJV-RFXZSQAESA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 458.26, ALogP -0.11, HBA 8, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCC4)nc(I)nc31)[C@H](O)[C@@H]2O
InChIKey: DLDARLPRPDBNGA-AJGIJSAOSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 1.53 nM (pChEMBL 8.8100004196167)
Descriptors: MW 484.3, ALogP 0.42, HBA 8, HBD 4, PSA 125.19, QED 0.37
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 A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] N6-R-phenylisopropyladenosine from human A1A receptor stably expressed in HEK293 cell membrane by radioligand inhibition assay
Measurement: Ki = 574 nM (pChEMBL 6.239999771118164)
Descriptors: MW 534.36, ALogP 1.11, HBA 8, HBD 4, PSA 125.19, QED 0.28
Compound (SMILES): CCNc1nc(N=[N+]=[N-])nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: PTUDMJSZIVMQLL-RFXZSQAESA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from human adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 373.38, ALogP 0.23, HBA 9, HBD 4, PSA 173.95, QED 0.33
Compound (SMILES): Cc1ccc(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)c(F)c1NC(=O)c1cc2ccccc2s1
InChIKey: OHZNHWDXCHGYRT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.6, ALogP 4.74, HBA 8, HBD 3, PSA 107.94, QED 0.3
Compound (SMILES): CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4)n[nH]c3=O)cc2C1
InChIKey: JVLVRAOLALOEGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 515.57, ALogP 4.43, HBA 8, HBD 3, PSA 107.94, QED 0.32
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2ncccc2s1
InChIKey: KTOBNTQUYIOYAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 530.59, ALogP 4.13, HBA 9, HBD 3, PSA 120.83, QED 0.31
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cc2cccnc2s1
InChIKey: VAGVVMNSGHHXHT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 530.59, ALogP 4.13, HBA 9, HBD 3, PSA 120.83, QED 0.31
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1ccc(C(C)(C)C)cc1
InChIKey: DCGOZLMPOYHONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 529.62, ALogP 4.82, HBA 7, HBD 3, PSA 107.94, QED 0.34
Compound (SMILES): Cc1c(-c2cc(Nc3cc4n(n3)CCN(C)C4)c(=O)[nH]n2)ccc(F)c1NC(=O)c1cnc(C(C)(C)C)cn1
InChIKey: LMDRAJWAIDEPEN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by Lanthascreen assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.6, ALogP 3.61, HBA 9, HBD 3, PSA 133.72, QED 0.36
Compound (SMILES): COc1cccc(Nc2c(C(N)=O)cnc3c(C)cnn23)c1
InChIKey: UVIPZDMLXGFTOC-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3 by fluorescence capillary-electrophoresis assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.32, ALogP 1.89, HBA 6, HBD 2, PSA 94.54, QED 0.77
Compound (SMILES): CC[N+]1(CC)CCN(c2ccc(C(N)=O)cc2)CC1.[I-]
InChIKey: LFICDQKLCIXIPG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Agonist activity at human alpha9alpha10 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 = 13000 nM (pChEMBL 4.889999866485596)
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: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human PC12 cells expressing APP Sweden mutant
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human PC12 cells expressing APP Sweden mutant
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 502.59, ALogP 5.99, HBA 5, HBD 2, PSA 79.48, QED 0.34
Compound (SMILES): CC(=O)Oc1ccc(/C=C/C(=O)NCCCSc2nc(-c3ccc(S(N)(=O)=O)cc3)n(-c3ccccc3)n2)cc1OC(C)=O
InChIKey: RSNMNRSOGNRHRZ-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 635.72, ALogP 3.74, HBA 11, HBD 2, PSA 172.57, QED 0.08
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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(Br)cc3)n2)ccc1OC(C)=O
InChIKey: QMNRIEXXZNKIEN-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 672.58, ALogP 5.38, HBA 11, HBD 0, PSA 126.68, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(F)cc3)n2)ccc1OC(C)=O
InChIKey: OLDACUFWYYQUIR-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 611.67, ALogP 4.76, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C)cc3)n2)ccc1OC(C)=O
InChIKey: BRAOJDACTFDIIY-LZYBPNLTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 607.71, ALogP 4.93, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O
InChIKey: LFNCNQHHAWBDBV-MHWRWJLKSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 593.68, ALogP 4.62, HBA 11, HBD 0, PSA 126.68, QED 0.08
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccc(C(F)(F)F)cc3)n2)ccc1OC(C)=O
InChIKey: QCQNYEWJKHKGMR-PJQLUOCWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 661.68, ALogP 5.64, HBA 11, HBD 0, PSA 126.68, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1O
InChIKey: RJORLIKQLPCURR-OQLLNIDSSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 551.65, ALogP 4.4, HBA 10, HBD 1, PSA 120.61, QED 0.13
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 598.54, ALogP 5.84, HBA 8, HBD 0, PSA 91.15, QED 0.1
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(SCCOC(=O)/C=C/c3ccccc3)nn2-c2ccc(Br)cc2)cc1
InChIKey: SNDNGILJVVLUQG-GIDUJCDVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague-Dawley rat leukocytes assessed as A23187 stimulated LTB4 production pretreated for 30 mins followed by addition of A23187 for 30 mins by EIA
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 585.51, ALogP 4.69, HBA 8, HBD 1, PSA 117.17, QED 0.13
Compound (SMILES): Nc1nc2c(C(=O)c3cccc([N+](=O)[O-])c3)c[nH]c2c(=O)[nH]1
InChIKey: IQPSOKNRUDYCNS-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Non-competitive inhibition of xanthine oxidase (unknown origin) by Lineweaver-Burk plot analysis
Measurement: Ki = 55.1 nM (pChEMBL 7.260000228881836)
Descriptors: MW 299.25, ALogP 0.97, HBA 6, HBD 3, PSA 147.77, QED 0.37
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ncccn5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: ICMWNXPTNGLMIP-SQZQCAMUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyl-uronamide from mouse adenosine A3 receptor stably expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 463.46, ALogP -1.07, HBA 13, HBD 4, PSA 181.68, QED 0.28
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(-n4cc(-c5ccco5)nn4)nc31)[C@H](O)[C@@H]2O
InChIKey: ZDYHFVVGQRVNLG-BLXGYRAMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]tiotidine from H2 histamine receptor (unknown origin) expressed in cells incubated for 1.5 hrs by scintillation counting method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 451.45, ALogP -0.26, HBA 12, HBD 4, PSA 169.04, QED 0.32
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), 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 = 4400 nM (pChEMBL 5.360000133514404)
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), 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 = 2700 nM (pChEMBL 5.570000171661377)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 7.9 nM (pChEMBL 8.100000381469727)
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), Rattus norvegicus
UniProt: Q07071
Assay: Binding affinity to rat GKRP by surface plasmon resonance analysis
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
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: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 in human HeLa cell nuclear extract using Boc-Lys (Ac)-AMC as substrate after 60 mins by fluorometric analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 447.5, ALogP 3.81, HBA 6, HBD 4, PSA 117.51, QED 0.2
Compound (SMILES): Cc1nc(C)c(CNc2nc(OCC3CC3C3CCCN3C)nc(Cl)c2C)s1
InChIKey: KCVSSWIVRALAID-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by IMAP assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 422, ALogP 4.23, HBA 7, HBD 1, PSA 63.17, QED 0.67
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Antagonist activity at human DOR expressed in CHO-FlpIn cell membranes assessed as inhibition of SNC80-induced ERK phosphorylation after 30 mins by Gaddum-Schild plot analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 735.88, ALogP 4.05, HBA 9, HBD 4, PSA 163.53, QED 0.12
Compound (SMILES): COC(C)c1ccc(N2CCN(C(=O)c3cc(S(C)(=O)=O)ccc3-c3ccc(F)cc3)CC2)c(F)c1
InChIKey: JQXZHDOSMUZLML-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in Saccharomyces cerevisiae by beta-galactosidase reporter assay
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 514.59, ALogP 4.71, HBA 5, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc(F)cc2)c(C(=O)N2CCN(c3ccc(N)cc3F)CC2)c1
InChIKey: DAPKZHQMEQRNPY-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1 (unknown origin) expressed in HEK293 cells by scintillation proximity assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 471.53, ALogP 3.58, HBA 5, HBD 1, PSA 83.71, QED 0.59
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N21
InChIKey: BCZFDPQIRPGIJS-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 439.56, ALogP 3.63, HBA 4, HBD 2, PSA 91.5, QED 0.7
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)N21
InChIKey: ZABODVDQHQNZFF-ULQDDVLXSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 383.45, ALogP 2.37, HBA 3, HBD 3, PSA 102.5, QED 0.74
Compound (SMILES): CC(C)C[C@H]1c2[nH]c3ccccc3c2C[C@H]2C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N21
InChIKey: HYYBIHWTRYIMCY-UFYCRDLUSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 438.57, ALogP 3.2, HBA 3, HBD 3, PSA 94.3, QED 0.67
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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](C)NC(=O)[C@H]1C3
InChIKey: XDVXQQDQFWVCAU-MZPVMMEZSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.44, ALogP 2.54, HBA 3, HBD 2, PSA 74.43, QED 0.89
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C[C@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: TUPQWFMUKKBKJL-UVBJJODRSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.46, ALogP 2.54, HBA 4, HBD 2, PSA 83.66, QED 0.85
Compound (SMILES): COc1cc2[nH]c3c(c2cc1OC)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: TUPQWFMUKKBKJL-KNXALSJPSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 385.46, ALogP 2.54, HBA 4, HBD 2, PSA 83.66, QED 0.85
Compound (SMILES): COc1cc2[nH]c3c(c2cc1C)C[C@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: OYPMFJQCOUWFGF-ZLIFDBKOSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 369.47, ALogP 2.84, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): COc1cc2[nH]c3c(c2cc1C)C[C@@H]1C(=O)N[C@@H](C)C(=O)N1[C@H]3CC(C)C
InChIKey: OYPMFJQCOUWFGF-AFAVFJNCSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scintillation and luminescence counting analysis
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 369.47, ALogP 2.84, HBA 3, HBD 2, PSA 74.43, QED 0.87
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccc(C(=O)OC(C)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIKey: PYKAVGMHBXWHKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of His-tagged EGFR cytoplasmic domain (645-1186 aa) (unknown origin) assessed as inhibition of autophosphorylation by TR-fluorometry
Measurement: IC50 = 12246.16 nM (pChEMBL 4.909999847412109)
Descriptors: MW 475.51, ALogP 4.04, HBA 8, HBD 0, PSA 119.93, QED 0.29
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccccc1F
InChIKey: LBXATWSNQVYPIT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1cccc(F)c1
InChIKey: FBVKGXIAMJWSEZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cc1
InChIKey: QUDMUIFOLZBGAK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.35, ALogP 3.26, HBA 4, HBD 0, PSA 47.36, QED 0.73
Compound (SMILES): O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)c(F)c1
InChIKey: OMFTWDFSWRQXKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 355.34, ALogP 3.4, HBA 4, HBD 0, PSA 47.36, QED 0.72
Compound (SMILES): Cc1ccc(N2CCn3nc(COc4ccccc4)cc3C2=O)cc1
InChIKey: NLDQWPZREAMWLR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGlu5 expressed in HEK293 cells assessed as glutamate-induced calcium mobilization
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 333.39, ALogP 3.43, HBA 4, HBD 0, PSA 47.36, QED 0.73