lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIKey: OREZHMBJJWYLAO-RGVLZGJSSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.82, ALogP 4.11, HBA 3, HBD 2, PSA 61.69, QED 0.66
Compound (SMILES): COc1ccc(C(=O)N/N=C/c2cc(C(C)(C)C)ccc2O)cc1
InChIKey: UAYRWAWWKGKPAY-UDWIEESQSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.4, ALogP 3.46, HBA 4, HBD 2, PSA 70.92, QED 0.67
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCCCCC2)sc2c1CCC(C)(C)C2
InChIKey: ZFIIHLHNNWIGBS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.62, ALogP 3.68, HBA 6, HBD 2, PSA 104.81, QED 0.66
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: AZTHHKLIYVJWNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 557.92, ALogP 8.73, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COc1cc(-c2nn(C3CCN(C4CCOCC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2cc(C(N)=O)ccc2n1C
InChIKey: VDJRYZDEBNXNTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against lck
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 623.72, ALogP 3.74, HBA 11, HBD 3, PSA 168.44, QED 0.24
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2
InChIKey: RJPWFZALKDEYAR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.56, ALogP 3.95, HBA 6, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)c2ccc(F)cc2)sc2c1CCC(C)(C)C2
InChIKey: GVAGJAAONUPELO-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 454.55, ALogP 4.09, HBA 6, HBD 2, PSA 101.57, QED 0.66
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCc1ccc(OC)cc1
InChIKey: KEVCAKOGJZNURU-KHPPLWFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.74, ALogP 8.91, HBA 2, HBD 1, PSA 38.33, QED 0.14
Compound (SMILES): COC(=O)C(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: SEUUXALSENZKFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 601.93, ALogP 7.89, HBA 5, HBD 0, PSA 51.54, QED 0.22
Compound (SMILES): O=C(N/N=C/c1cc(O)ccc1O)c1ccccc1
InChIKey: YUTZYIPZGYKPKX-OQLLNIDSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of recombinant Coxsackievirus B3 3C protease expressed in Escherichia coli BL21 (DE3) preincubated for 5 mins followed by addition of NMA-EALFQGPPVK-DNP-rrr-NH2 as substrate measured up to 2 hrs by FRET-based enzyme assay
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 256.26, ALogP 1.86, HBA 4, HBD 3, PSA 81.92, QED 0.45
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3F)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: YQMXHHPOKLHLOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 541.47, ALogP 8.22, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccccc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIKey: XVMWJWPWMMIMQM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 539.93, ALogP 8.6, HBA 3, HBD 0, PSA 25.24, QED 0.26
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCN(C(C)=O)CC2)sc2c1CCC(C)(C)C2
InChIKey: SVAUSVPSTINRRQ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 486.62, ALogP 1.97, HBA 7, HBD 2, PSA 125.12, QED 0.61
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Nc1ccc(OC)cc1
InChIKey: RAAXJIUKGYWMQD-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 409.61, ALogP 7.78, HBA 2, HBD 1, PSA 38.33, QED 0.22
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCc1ccc(OC)cc1
InChIKey: AWKAXTNPAOUFMN-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 423.64, ALogP 7.46, HBA 2, HBD 1, PSA 38.33, QED 0.21
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(-c3ccc(Cl)cc3)cc21
InChIKey: BYQLMKIVHJIOJT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 516.04, ALogP 7.73, HBA 4, HBD 1, PSA 72.56, QED 0.25
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCCC2)sc2c1CCC(C)(C)C2
InChIKey: QKCHSOZJMGUIFH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.56, ALogP 2.9, HBA 6, HBD 2, PSA 104.81, QED 0.7
Compound (SMILES): CCOC(=O)c1c(NC(=O)NS(=O)(=O)N2CCc3ccccc3C2)sc2c1CCC(C)(C)C2
InChIKey: WVYQOPABODMAJM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 4a NS5B full length RNA dependent RNA polymerase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 491.64, ALogP 3.86, HBA 6, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc(C[C@H](N)C(=O)N3CCSC3)cc2)cc1
InChIKey: OVQFBUYXHKYQAK-SFHVURJKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 337.45, ALogP 2.63, HBA 4, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CCSC1
InChIKey: RGGOWGMGSPCDIV-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 330.43, ALogP 2.9, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): N[C@@H](Cc1ccc(-c2ccc(F)cc2F)cc1)C(=O)N1CCSC1
InChIKey: XHAHNYVESLHKHO-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 348.42, ALogP 3.03, HBA 3, HBD 1, PSA 46.33, QED 0.92
Compound (SMILES): Nc1nn(CCO)c2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12
InChIKey: QDJYBXSEKNYKGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibitory activity against human ERK2
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 371.4, ALogP 2.38, HBA 8, HBD 2, PSA 107.15, QED 0.5
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2ccc(Cl)cc2)c1
InChIKey: XQUPZAWPVWDCNE-RQZCQDPDSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 288.73, ALogP 3.12, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(-c3ccc(OC)cc3)cc21
InChIKey: BVFHNBILEFPJHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 511.62, ALogP 7.09, HBA 5, HBD 1, PSA 81.79, QED 0.24
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(Cc4ccccc4)oc3C)ccc21
InChIKey: PRGLXNBASSGNQE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.52, ALogP 5.34, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC(C)(C)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(F)cccc4F)c3c2)CC1
InChIKey: ACBABWKRMOQLQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.01, ALogP 7.71, HBA 3, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): N[C@@H](Cc1ccc2ccccc2c1)C(=O)N1CCSC1
InChIKey: OEFBLVPXRAOIDF-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.4, ALogP 2.24, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): N[C@@H](Cc1cccc2ccccc12)C(=O)N1CCSC1
InChIKey: FGWHNYBNIVMZSE-HNNXBMFYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: Ki > 12800 nM (pChEMBL 4.89300012588501)
Descriptors: MW 286.4, ALogP 2.24, HBA 3, HBD 1, PSA 46.33, QED 0.94
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIKey: OOJNXBOWMQXOFJ-UDWIEESQSA-N
Target: Histidine-rich protein PFHRP-II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P05227
Assay: Inhibition of 1-monooleoyl glycerol induced beta-hematin formation
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 310.4, ALogP 3.76, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): Cc1ccc(CNc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: AGZUSBYIOAVFOC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 435.43, ALogP 3.48, HBA 7, HBD 1, PSA 100.67, QED 0.66
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2C(=O)c2ccccc2)CC1
InChIKey: VTILWSFMCMCFSG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 3696 nM (pChEMBL 5.429999828338623)
Descriptors: MW 450.54, ALogP 5.19, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCc2cccs2)nc1
InChIKey: BCQNQXKMPUVCEV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 427.43, ALogP 3.23, HBA 8, HBD 1, PSA 100.67, QED 0.67
Compound (SMILES): COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
InChIKey: GMIOVFWOKICUCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 435.43, ALogP 4.17, HBA 6, HBD 3, PSA 95.95, QED 0.42
Compound (SMILES): CC1CCCCC1Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: PDEDSKCRWCNEHE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 427.45, ALogP 3.55, HBA 7, HBD 1, PSA 100.67, QED 0.8
Compound (SMILES): O=C(Nc1cccc(F)c1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: JEZAFBVKCQYQHM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4F)oc3C)ccc21
InChIKey: HPTWYTJROHXJTH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 559 nM (pChEMBL 6.25)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(F)c4)oc3C)ccc21
InChIKey: WSMJRBPQAUXIIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC1CC(C)CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C1
InChIKey: PIRGMTNRFPHWQV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.45, ALogP 3.04, HBA 7, HBD 0, PSA 91.88, QED 0.75
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: ZEGZOWUJKQECPQ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): COc1ccc(CCC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: QOCLBFVPBRJSKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 438.48, ALogP 4.72, HBA 6, HBD 3, PSA 101.74, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: WWUBOZDLXLILNX-BHYGNILZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 424.5, ALogP 1.13, HBA 6, HBD 2, PSA 133.36, QED 0.7
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)oc3C)ccc21
InChIKey: FCJIZDBDUYVVGN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 541.49, ALogP 7.45, HBA 4, HBD 1, PSA 72.56, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1
InChIKey: DSIWZJWOAYGBPX-PHIMTYICSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.42, ALogP 2.17, HBA 8, HBD 0, PSA 101.11, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2N2CCCCC2)nc1
InChIKey: PPLVGHATSKRVFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.4, ALogP 2.55, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): COc1ccc(CCC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: MYNAYBBCIXLNLB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 439.47, ALogP 4.75, HBA 6, HBD 3, PSA 95.95, QED 0.38
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C
InChIKey: RASOLZJESXTKBV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 337.42, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C)c(F)c4)oc3C)ccc21
InChIKey: IUXVOQBUCYELQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.51, ALogP 5.86, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NC2CC3CCC2C3)nc1
InChIKey: KALZDERLPJSECQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 425.44, ALogP 3.16, HBA 7, HBD 1, PSA 100.67, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccn3)cc2)CC2CCC1N2C
InChIKey: GGSMUQJJLOHRLS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: WALJCXHYCAPREY-JAXLGGSGSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 473.57, ALogP 2.75, HBA 6, HBD 1, PSA 113.49, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccc(F)cc2)CC1
InChIKey: BWAOWNSFWHQHCH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): COc1cccc(Cn2ccnc2C2(c3ccccc3)CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: ZULIOOBIZAPFMY-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1cccc(Oc2ccccc2)c1
InChIKey: WYERORZXKKJOBK-BBTUJRGHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 459.54, ALogP 2.96, HBA 6, HBD 1, PSA 113.49, QED 0.68
Compound (SMILES): CC(=O)NCSC(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: FYDFZAUOHVWJSK-GARJFASQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 316.4, ALogP 0.38, HBA 5, HBD 2, PSA 99.22, QED 0.71
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(F)c2)CC1
InChIKey: XGEXLPGPIJBVQX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 600.52, ALogP 5.6, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XTKVHTRFIIBOHL-BBTUJRGHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.55, ALogP 4.28, HBA 5, HBD 1, PSA 79.35, QED 0.71
Compound (SMILES): CC(C)(SCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XDDWSPGTSMSJHY-HRCADAONSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 349.48, ALogP 2.53, HBA 4, HBD 1, PSA 70.12, QED 0.86
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccc(F)cc2)CC1
InChIKey: UQDRIHMPKPGCOS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 600.52, ALogP 5.6, HBA 4, HBD 3, PSA 93.78, QED 0.31
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(F)cc4)oc3C)ccc21
InChIKey: HOLWSQOWERGNCR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.48, ALogP 5.55, HBA 4, HBD 1, PSA 72.56, QED 0.51
Compound (SMILES): CC(C)(SCCCc1ccccc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: BJXIVQVJSPSKQE-YESZJQIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.5, ALogP 2.92, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)cc4)oc3C)ccc21
InChIKey: SRMBBYQQDWHGEA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 439.94, ALogP 6.07, HBA 4, HBD 1, PSA 72.56, QED 0.46
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(C(F)(F)F)c4)oc3C)ccc21
InChIKey: HHYHQMCULLJUOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.49, ALogP 6.43, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): COC(=O)C1C(c2ccc(-c3nccs3)cc2)CC2CCC1N2C
InChIKey: XUJAZHYZOMZFOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 342.46, ALogP 3.55, HBA 5, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccnc3)cc2)CC2CCC1N2C
InChIKey: NXORWCWVGVRNEV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 336.44, ALogP 3.49, HBA 4, HBD 0, PSA 42.43, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(F)c(C)c4)oc3C)ccc21
InChIKey: MVOMVGIFONCQFN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 437.51, ALogP 5.86, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(OC)c(OC)c4)oc3C)ccc21
InChIKey: JNDFJWWAPSRXSK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 465.55, ALogP 5.43, HBA 6, HBD 1, PSA 91.02, QED 0.43
Compound (SMILES): COc1ccc(CCCN(C)C)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: WJEQSSCWDGFIAL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.48, ALogP 4.54, HBA 6, HBD 2, PSA 78.96, QED 0.42
Compound (SMILES): COc1ccc(CCCN2CCN(C)CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: ZBJHZMBCJCODSD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 493.56, ALogP 4.23, HBA 7, HBD 2, PSA 82.2, QED 0.38
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)ccc21
InChIKey: KIHPPFYHJKKNQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 449.5, ALogP 5.14, HBA 6, HBD 1, PSA 91.02, QED 0.51
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccn2)CC1
InChIKey: OTROKWZRGPBVBP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 3074 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.55, ALogP 4.94, HBA 4, HBD 1, PSA 63.05, QED 0.48
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12
InChIKey: NJAUUCLBNWTACE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(S(C)(=O)=O)cc1
InChIKey: SSLIGHRGRCXZAL-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 445.54, ALogP 0.57, HBA 7, HBD 1, PSA 138.4, QED 0.68
Compound (SMILES): CC(c1ccccc1)n1ccnc1C1(c2ccccc2)CCN(C(=O)Nc2ccccc2)CC1
InChIKey: GEEUKIGGQGUEOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 450.59, ALogP 6.11, HBA 3, HBD 1, PSA 50.16, QED 0.4
Compound (SMILES): N[C@H](C(=O)O)[C@H]1C[C@@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-HZLVTQRSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Functional activity at rat mGluR4
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): N[C@H](C(=O)O)[C@@H]1C[C@H]1P(=O)(O)O
InChIKey: KZOMBNQLBSHMFV-JJYYJPOSSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Functional activity at rat mGluR4
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccc(F)c(F)c2)CC1
InChIKey: AGDLGOIDLZWXJE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 618.51, ALogP 5.74, HBA 4, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cc(F)cc(F)c2)CC1
InChIKey: LARCNLLUXNVNLJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 618.51, ALogP 5.74, HBA 4, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: FMUJNELECYPGKU-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): COc1cccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: SJNKEWWISCGLOZ-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): COc1ccccc1NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: YHGHTEGMNWFBMH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)N2CCC(c3ccccc3)(c3nccn3Cc3ccccc3)CC2)c1
InChIKey: ULHDFAFWLQVMGO-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from cloned human delta opioid receptor
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 466.59, ALogP 5.55, HBA 4, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cncc(OC)c3)cc2)CC2CCC1N2C
InChIKey: ORFLNTHIEFVEDL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 366.46, ALogP 3.5, HBA 5, HBD 0, PSA 51.66, QED 0.78
Compound (SMILES): COc1ccccc1CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: KMWQBQMYQFTSLO-OFQRWUPVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 397.47, ALogP 1.18, HBA 6, HBD 1, PSA 113.49, QED 0.77
Compound (SMILES): CC(C)(SCCCc1ccc(F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: IIKCZGQEACUCTC-YESZJQIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 381.49, ALogP 3.06, HBA 4, HBD 1, PSA 70.12, QED 0.74
Compound (SMILES): Nc1ccc(C2=NNC(=O)Cc3cc4c(cc32)OCCO4)cc1
InChIKey: XNRKEFPYLYWMAX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Ability to inhibit domoic acid-induced increase of calcium in rat HEK293 cells expressing GluR5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.33, ALogP 1.46, HBA 5, HBD 2, PSA 85.94, QED 0.78
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C(F)(F)F)cc4)oc3C)ccc21
InChIKey: LVCWAOJIQPHHLA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 473.49, ALogP 6.43, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2)CC1
InChIKey: LSTXGXSDYYPUFO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 582.53, ALogP 5.46, HBA 4, HBD 3, PSA 93.78, QED 0.33
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3nccs3)cc1)N2
InChIKey: PWFSHJVBULYKOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 328.44, ALogP 3.21, HBA 5, HBD 1, PSA 51.22, QED 0.88
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cnccn3)cc2)CC2CCC1N2C
InChIKey: DMLMOCXQAQFBOA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 337.42, ALogP 2.88, HBA 5, HBD 0, PSA 55.32, QED 0.81
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)CCCc1ccccc1
InChIKey: KUZMXTVZAIDNLE-YESZJQIVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.5, ALogP 1.6, HBA 5, HBD 1, PSA 104.26, QED 0.76
Compound (SMILES): CC(C)(SCc1ccc(C(F)(F)F)cc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: TWDUAKTVLFNPTO-SOUVJXGZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 403.45, ALogP 3.51, HBA 4, HBD 1, PSA 70.12, QED 0.76
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C)c(C)c4)oc3C)ccc21
InChIKey: FABGHKNECUUKMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.55, ALogP 6.03, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2ccccc2Cl)CC1
InChIKey: JCVVZOIWRLSPGC-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 616.98, ALogP 6.11, HBA 4, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cnc4ccccc4c3)cc2)CC2CCC1N2C
InChIKey: QYQBPUFRGNLMIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.5, ALogP 4.64, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): COc1ccc(CS(=O)(=O)C(C)(C)[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIKey: CALVLMAVQJCTHU-GOEBONIOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 379.48, ALogP 1.23, HBA 6, HBD 1, PSA 113.49, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4c(F)cccc4F)oc3C)ccc21
InChIKey: JSYOCLBCSGEPPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 441.47, ALogP 5.69, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: VPDHCRDNIQTCFU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at CXCR3 (unknown origin) assessed as reduction in CXCL11 induced calcium flux by FLIPR method
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 616.98, ALogP 6.11, HBA 4, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccccc3)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: CILVBNRYOLAILM-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 548.09, ALogP 4.81, HBA 4, HBD 3, PSA 93.78, QED 0.38
Compound (SMILES): CCCOc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1Br
InChIKey: CAFITVMQWIPXMY-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.34, ALogP 6.03, HBA 3, HBD 2, PSA 67.01, QED 0.38
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1-c1ccc(O)cc1
InChIKey: LYNKHJXHMNHSFX-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibitory activity against heparanase from human platelets
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 435.48, ALogP 5.86, HBA 4, HBD 3, PSA 87.24, QED 0.32
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C
InChIKey: KAVKUIYDILEQNP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cc(F)cc(F)c3)cc2)CC2CCC1N2C
InChIKey: OXDFFEQFKNRNGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 371.43, ALogP 4.37, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): CC(C)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: QRFQALWOIUJSKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 373.36, ALogP 2.38, HBA 7, HBD 1, PSA 100.67, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2CCCO2)nc1
InChIKey: UTRODGBOGQPVJW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 415.4, ALogP 2.15, HBA 8, HBD 1, PSA 109.9, QED 0.8
Compound (SMILES): CN(C)C(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: XEJIKXSBGYNRDN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 616.98, ALogP 6.07, HBA 4, HBD 2, PSA 84.99, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(OC)cc(OC)c3oc2=O)c1
InChIKey: GACKMWDKRJYMKW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Noradrenaline induced vasorelaxant activity in intact rat aortic rings
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.35, ALogP 3.49, HBA 6, HBD 0, PSA 67.13, QED 0.66
Compound (SMILES): CC(C)[C@@H](CNc1nccc(OCc2ccc(Cl)cc2Cl)n1)NC(=O)C1CCCN(C)C1
InChIKey: NWOFAIGNVNRPDV-OTOKDRCRSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 480.44, ALogP 4.26, HBA 6, HBD 2, PSA 79.38, QED 0.56
Compound (SMILES): CN1CCCC(C(=O)N2CCN(c3nccc(OCc4ccc(Cl)cc4Cl)n3)CC2)C1
InChIKey: ABSGSZGHJIFBCI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 464.4, ALogP 3.35, HBA 6, HBD 0, PSA 61.8, QED 0.68
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(F)c3)cc2)CC2CCC1N2C
InChIKey: VMRNKEYMTOGQHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from SERT in rat frontoparietal cerebral cortex
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 353.44, ALogP 4.23, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2OCCO2)nc1
InChIKey: HAJMCNFBWNOTTB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 417.37, ALogP 1.35, HBA 9, HBD 1, PSA 119.13, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c(C#N)c2NCC2CC2)nc1
InChIKey: SYJUJXUSQXABKY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8HZR1
Assay: Inhibitory activity against COX1 in canine whole blood
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 385.37, ALogP 2.38, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)O
InChIKey: PQTZCOOFMGZHKK-MRXNPFEDSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 349.41, ALogP 2.45, HBA 4, HBD 3, PSA 103.7, QED 0.74
Compound (SMILES): CC(C)C(CC(=O)O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: BAXHACKHNBFPIA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 347.44, ALogP 3.13, HBA 3, HBD 2, PSA 83.47, QED 0.81
Compound (SMILES): O=C(c1cccnc1)N1CCN(c2nccc(OCc3ccc(Cl)cc3Cl)n2)CC1
InChIKey: SHZZAYXDCOOUSA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Displacement of [125I]TARC from human CCR4 receptor transfected in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.32, ALogP 3.72, HBA 6, HBD 0, PSA 71.45, QED 0.6
Compound (SMILES): CCCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: TWGPITPOBFPBHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 419.52, ALogP 5.8, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): COc1ccc(CNC2CCOCC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc12
InChIKey: BRCMHIOVMHJPCL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibitory activity against murine p38-alpha MAPK
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.5, ALogP 4.92, HBA 6, HBD 3, PSA 84.09, QED 0.36
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4C(CC)C(=O)O)c(C)o2)cc1
InChIKey: HUYAIOIUSQXLBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 433.55, ALogP 5.97, HBA 4, HBD 1, PSA 72.56, QED 0.45
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O
InChIKey: KXVXZFCETOKHTC-LLVKDONJSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibitory activity against human Aggrecanase 1
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 305.36, ALogP 2.1, HBA 3, HBD 2, PSA 83.47, QED 0.89
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccs2)CC1
InChIKey: KOPBAVHRODXFII-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 588.56, ALogP 5.52, HBA 5, HBD 3, PSA 93.78, QED 0.32
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CCCc1ccccc1)C(=O)O
InChIKey: NOFKKQONAUJXIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.62, ALogP 7.03, HBA 4, HBD 1, PSA 72.56, QED 0.24
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCNC(=O)Nc3ccc(C)cc3)ccc21
InChIKey: CYAXXSZDGPTFBI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.49, ALogP 4.34, HBA 3, HBD 3, PSA 87.66, QED 0.58
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C(C)C)cc4)oc3C)ccc21
InChIKey: HUIXGYZXJULARC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activity against PPAR alpha in human by FRET assay
Measurement: EC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.58, ALogP 6.54, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1
InChIKey: FASJTLPKTVBWBG-PCCBWWKXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory activity against human DPP4
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 443.54, ALogP 2.84, HBA 5, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2NC(=O)c2cccnc2)CC1
InChIKey: ZZGILEQNTKJOCS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Inhibition of CXCL11-stimulated calcium release in HEK293 cells expressing recombinant human CXCR3 and chimeric G protein Gqi5
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 583.52, ALogP 4.85, HBA 5, HBD 3, PSA 106.67, QED 0.35