lovingscience/chembl-v37-raw-activities huggingface dataset:
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 TNF alpha release in THP1 cells
Measurement: IC50 = 0.27 nM (pChEMBL 9.569999694824219)
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 Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against fyn
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 delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
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 delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 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 TNF alpha release in THP1 cells
Measurement: IC50 = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 601.93, ALogP 7.89, HBA 5, HBD 0, PSA 51.54, QED 0.22
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 TNF alpha release in THP1 cells
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
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 TNF alpha release in THP1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
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 delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 168 nM (pChEMBL 6.78000020980835)
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 delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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 delta-21 C-terminally truncated HCV 1b (BB7 isolate) RNA dependent RNA polymerase
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 491.64, ALogP 3.86, HBA 6, HBD 2, PSA 104.81, QED 0.62
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)c(-c3ccc(OC)cc3)cc21
InChIKey: BVFHNBILEFPJHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
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 TNF alpha release in THP1 cells
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 525.01, ALogP 7.71, HBA 3, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): Cc1ccc(CNc2c(C#N)c(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)cc1
InChIKey: AGZUSBYIOAVFOC-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibitory activity against JNK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 1206 nM (pChEMBL 5.920000076293945)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 247 nM (pChEMBL 6.610000133514404)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 399.4, ALogP 2.55, HBA 7, HBD 0, PSA 91.88, QED 0.79
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cncnc3)cc2)CC2CCC1N2C
InChIKey: RASOLZJESXTKBV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 344 nM (pChEMBL 6.460000038146973)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 3246 nM (pChEMBL 5.489999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 316.4, ALogP 0.38, HBA 5, HBD 2, PSA 99.22, QED 0.71
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 1066 nM (pChEMBL 5.96999979019165)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 14421 nM (pChEMBL 4.840000152587891)
Descriptors: MW 349.48, ALogP 2.53, HBA 4, HBD 1, PSA 70.12, QED 0.86
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 = 137 nM (pChEMBL 6.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 523 nM (pChEMBL 6.28000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 465.55, ALogP 5.43, HBA 6, HBD 1, PSA 91.02, QED 0.43
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5c(c4)OCO5)oc3C)ccc21
InChIKey: KIHPPFYHJKKNQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 1417 nM (pChEMBL 5.849999904632568)
Descriptors: MW 437.55, ALogP 4.94, HBA 4, HBD 1, PSA 63.05, QED 0.48
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 17258 nM (pChEMBL 4.760000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
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 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Activity at rat mGluR6 by measuring cAMP formation in CHO cells
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
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 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35349
Assay: Activity at rat mGluR6 by measuring cAMP formation in CHO cells
Measurement: EC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 195.11, ALogP -1.04, HBA 3, HBD 4, PSA 120.85, QED 0.43
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 1385 nM (pChEMBL 5.860000133514404)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 587 nM (pChEMBL 6.230000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 701 nM (pChEMBL 6.150000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Antagonist activity at open state of GFP-tagged GluA2Qflip isoform (unknown origin) expressed in HEK293S cells assessed as reduction in glutamate-induced current response in presence of 3 mM glutamate by whole cell assay relative to control
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 473.49, ALogP 6.43, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3nccs3)cc1)N2
InChIKey: PWFSHJVBULYKOS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki = 1127 nM (pChEMBL 5.949999809265137)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 433.55, ALogP 6.03, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cnc4ccccc4c3)cc2)CC2CCC1N2C
InChIKey: QYQBPUFRGNLMIF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 386.5, ALogP 4.64, HBA 4, HBD 0, PSA 42.43, QED 0.62
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4c(F)cccc4F)oc3C)ccc21
InChIKey: JSYOCLBCSGEPPO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
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: 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 616.98, ALogP 6.11, HBA 4, HBD 3, PSA 93.78, QED 0.28
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccoc3)cc2)CC2CCC1N2C
InChIKey: KAVKUIYDILEQNP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 31.7 nM (pChEMBL 7.5)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 415.4, ALogP 2.15, HBA 8, HBD 1, PSA 109.9, QED 0.8
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(OC)cc(OC)c3oc2=O)c1
InChIKey: GACKMWDKRJYMKW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation in human
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): COC(=O)C1C(c2ccc(-c3cccc(F)c3)cc2)CC2CCC1N2C
InChIKey: VMRNKEYMTOGQHV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
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: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 385.37, ALogP 2.38, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): CCCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: TWGPITPOBFPBHR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 419.52, ALogP 5.8, HBA 4, HBD 1, PSA 72.56, QED 0.47
Compound (SMILES): CCc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4C(CC)C(=O)O)c(C)o2)cc1
InChIKey: HUYAIOIUSQXLBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.55, ALogP 5.97, HBA 4, HBD 1, PSA 72.56, QED 0.45
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(CCCc1ccccc1)C(=O)O
InChIKey: NOFKKQONAUJXIN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 3180 nM (pChEMBL 5.5)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma 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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 443.54, ALogP 2.84, HBA 5, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: GVDFGDCUSRRJAW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 632 nM (pChEMBL 6.199999809265137)
Descriptors: MW 391.47, ALogP 5.37, HBA 4, HBD 1, PSA 72.56, QED 0.59
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
InChIKey: ISTCWLKALCYQEN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.44, ALogP 6.08, HBA 4, HBD 1, PSA 72.56, QED 0.48
Compound (SMILES): COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12
InChIKey: OAVQAUQHQJNYKR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibitory activity against JNK2
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 434.45, ALogP 4.14, HBA 6, HBD 3, PSA 101.74, QED 0.42
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)cc4Cl)oc3C)ccc21
InChIKey: RHBPHZFZEOLCGS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 738 nM (pChEMBL 6.130000114440918)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(Cl)c(Cl)c4)oc3C)ccc21
InChIKey: SJYFDJBDUNUHJQ-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 474.38, ALogP 6.72, HBA 4, HBD 1, PSA 72.56, QED 0.39
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCc3cc(-c4ccccc4)on3)ccc21
InChIKey: RDUZREOUPIAMIS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.44, ALogP 5.06, HBA 4, HBD 1, PSA 72.56, QED 0.62
Compound (SMILES): CO[C@]1(C#CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CN2CCC1CC2
InChIKey: XBHYDGIWYCSUSE-JOCHJYFZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human muscarinic M2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 383.44, ALogP 3.31, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccco3)cc2)CC2CCC1N2C
InChIKey: JHSDPTHVDPIYLW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 325.41, ALogP 3.69, HBA 4, HBD 0, PSA 42.68, QED 0.81
Compound (SMILES): COC(=O)C1C2CCC(CC1c1ccc(-c3cncc(OC)c3)cc1)N2
InChIKey: HFDAIKHXHSHODJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 352.43, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.86
Compound (SMILES): COc1ccc(C[S+]([O-])C(C)(C)[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: OZNBCMBTZBSNTG-CFQCZDIASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 381.47, ALogP 1.51, HBA 5, HBD 1, PSA 102.41, QED 0.75
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: SSXWGBNGZDJNOZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 436.56, ALogP 5.55, HBA 3, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2F)CC1
InChIKey: CJDRHQVGEOEZPW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 454.55, ALogP 5.68, HBA 3, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): COc1cc(OC)cc(-c2cc3cc(OC)ccc3oc2=O)c1
InChIKey: HRUDYACPKYOIKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation in human
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.69
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccncc1
InChIKey: JGPPIIULPCIITQ-MELADBBJSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 368.43, ALogP 0.56, HBA 6, HBD 1, PSA 117.15, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)N1CCC(c2ccccc2)(c2ncc[nH]2)CC1
InChIKey: VTJBQJWBRDVWQF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 465 nM (pChEMBL 6.333000183105469)
Descriptors: MW 346.43, ALogP 4.02, HBA 2, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=c1oc2ccc(O)cc2cc1-c1cc(O)cc(O)c1
InChIKey: DKFCOAXLNVHDTF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of thrombin-induced platelet aggregation in human
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)c1ccccc1
InChIKey: KTOFVXDFZOKLJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 453.54, ALogP 6.17, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)O
InChIKey: VMJBGOXVNJOYDT-BIIVOSGPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 293.32, ALogP -0.56, HBA 5, HBD 2, PSA 124.49, QED 0.67
Compound (SMILES): CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1csc2ccc(Cl)cc12
InChIKey: GUBNROKMFNBDBZ-GRDNDAEWSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 457.98, ALogP 3.04, HBA 6, HBD 1, PSA 104.26, QED 0.74
Compound (SMILES): CN(C(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1)c1ccccc1
InChIKey: ZKILQPVALDHEEU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 450.59, ALogP 5.57, HBA 3, HBD 0, PSA 41.37, QED 0.4
Compound (SMILES): NC(=O)N1CCC(c2ccccc2)(c2nccn2Cc2ccccc2)CC1
InChIKey: WAHIVNCSQSVWPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from cloned human mu opioid receptor
Measurement: Ki > 4652 nM (pChEMBL 5.331999778747559)
Descriptors: MW 360.46, ALogP 3.39, HBA 3, HBD 1, PSA 64.15, QED 0.77
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc2c(c1)CCC2C(C(=O)O)C(=O)O
InChIKey: YJEOTFNYZRJYFK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 421.45, ALogP 4.09, HBA 5, HBD 2, PSA 109.86, QED 0.53
Compound (SMILES): CCOC(=O)C(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccccc4)oc3C)ccc21
InChIKey: WJKHDMILMYVVAG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 449.5, ALogP 4.57, HBA 6, HBD 1, PSA 98.86, QED 0.38
Compound (SMILES): CC(C)C(C)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: NGLRVVHUAVULTA-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 401.41, ALogP 3.02, HBA 7, HBD 1, PSA 100.67, QED 0.83
Compound (SMILES): CCCCc1ccc(-c2nc(CCOc3ccc4c(c3)CCC4C(CC)C(=O)O)c(C)o2)cc1
InChIKey: YHBVPHGRCOVIMF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.6, ALogP 6.75, HBA 4, HBD 1, PSA 72.56, QED 0.34
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(C(C)(C)C)cc4)oc3C)ccc21
InChIKey: LDACFVHWDBQOOJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 461.6, ALogP 6.71, HBA 4, HBD 1, PSA 72.56, QED 0.4
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCCc3nc(-c4ccccc4)oc3C(F)(F)F)ccc21
InChIKey: VDMPSLVDONBYIE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.49, ALogP 6.51, HBA 4, HBD 1, PSA 72.56, QED 0.36
Compound (SMILES): CC(C)(C)CNc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: YHEILBLTEPVGOU-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 401.41, ALogP 3.02, HBA 7, HBD 1, PSA 100.67, QED 0.85
Compound (SMILES): CCC(CC)Nc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1
InChIKey: AOEICYZRCKFRDX-UHFFFAOYSA-N
Target: Cyclooxygenase-2 (SINGLE PROTEIN), Canis lupus familiaris
UniProt: Q8SPQ9
Assay: Inhibitory activity against COX2 in canine whole blood
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.41, ALogP 3.16, HBA 7, HBD 1, PSA 100.67, QED 0.8
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc(OC)c4)oc3C)ccc21
InChIKey: RFRDALNUYIXSRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 435.52, ALogP 5.42, HBA 5, HBD 1, PSA 81.79, QED 0.48
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc(-c5ccccc5)cc4)oc3C)ccc21
InChIKey: NITIDRCXHQKKIF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 481.59, ALogP 7.08, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): COc1cc(C)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1
InChIKey: FSIYKTAFNCAZBB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 413.42, ALogP 3.09, HBA 8, HBD 2, PSA 132.42, QED 0.37
Compound (SMILES): COc1cc(Cl)nc(NC(=S)NC(=O)c2ccc(-c3ccccc3Cl)o2)n1
InChIKey: YHAIOEVRAPMHHT-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase activity
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.28, ALogP 4.18, HBA 6, HBD 2, PSA 89.28, QED 0.48
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4cccc5ccccc45)oc3C)ccc21
InChIKey: RLGDPPYJQMPBGX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 455.55, ALogP 6.57, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCC(C(=O)O)C1CCc2cc(OCCc3nc(-c4ccc5ccccc5c4)oc3C)ccc21
InChIKey: YLNYVRMYGMHHFV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity against PPAR gamma in human by FRET assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 455.55, ALogP 6.57, HBA 4, HBD 1, PSA 72.56, QED 0.33
Compound (SMILES): CCNC(=O)N1CCCN(c2ccc(C(=O)NC(C)C)cc2NC(=O)c2cccc(Cl)c2)CC1
InChIKey: VOLHEDJKVLFUHL-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 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 486.02, ALogP 3.97, HBA 4, HBD 3, PSA 93.78, QED 0.58
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccncc3)cc2)CC2CCC1N2C
InChIKey: WXQOWVXOHDGXAU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from DAT in rat frontoparietal cerebral cortex
Measurement: Ki = 1566 nM (pChEMBL 5.800000190734863)
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)Cc1ccccc1
InChIKey: AJEDXWCKIJCYQA-SOUVJXGZSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibitory activity against recombinant DPP2
Measurement: Ki > 22385 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.45, ALogP 1.17, HBA 5, HBD 1, PSA 104.26, QED 0.84