lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(F)cc2)c2ccc(F)cc2)n1
InChIKey: FTHTWZGSLVJZJB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 446.41, ALogP 3.19, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CC(=O)Nc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: AQFAIFGWHOITHZ-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.39, ALogP 2.61, HBA 8, HBD 2, PSA 109.98, QED 0.41
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(-c5ccccc5)cc4)ncnc32)c1
InChIKey: LQRTWPOKVJKURL-RWPZCVJISA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 420.48, ALogP 4.94, HBA 7, HBD 1, PSA 77.22, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)C(C)C)cc1
InChIKey: TZMVWDIXBLQZAV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 263.38, ALogP 3.61, HBA 2, HBD 1, PSA 40.54, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)c2ccccc2)cc1
InChIKey: CDAQHGVJZBRYAZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 297.4, ALogP 4.41, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cccc3cccc1c23
InChIKey: JCXWFZRDEFLLDH-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): C#Cc1cccc(/N=C(/NNc2ccccc2Cl)C(C)=O)c1
InChIKey: MLMCHYWFIKCBNQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 311.77, ALogP 3.56, HBA 3, HBD 2, PSA 53.49, QED 0.39
Compound (SMILES): CCOc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: QWAUIVMNLJCFFX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 276.31, ALogP 3.02, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): COc1cccc2c(C(=O)N(Cc3c(F)cccc3Cl)C(C)C)nn(CCN3CCOCC3)c12
InChIKey: VPJMJBQWFJCWSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity against human cannabinoid receptor 2 in chinese hamster ovary cells using WIN-55212-2 mesylate[57-3H]
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 488.99, ALogP 4.22, HBA 6, HBD 0, PSA 59.83, QED 0.47
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3CCc2c[nH]c3ccccc23)c2ccccc2)cc1
InChIKey: YFPRKFGAQHXTFR-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for delta opioid receptor
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 517.72, ALogP 7.32, HBA 2, HBD 1, PSA 39.34, QED 0.27
Compound (SMILES): Nc1nc(N)c(CCCNc2cnc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChIKey: AYSIPLPKKFUMDU-QMMMGPOBSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Ability to inhibit glycinamide ribonucleotide transformylase (GAR-Tfase) in vitro, using hog liver with (6R)-10-formyl-FH4 as cofactor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.45, ALogP -0.1, HBA 11, HBD 7, PSA 226.67, QED 0.23
Compound (SMILES): C/C(=N\C1CC2CCC1C2)Nc1ccccc1C
InChIKey: UXGVBEZDJTXWGO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was evaluated for binding affinity against sigma opioid receptor using [3H]DTG radioligand in guinea pig membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 242.37, ALogP 4.01, HBA 1, HBD 1, PSA 24.39, QED 0.61
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(C(=O)O)c3)cc21
InChIKey: MLIKVWYGUKDINC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P39086
Assay: Binding affinity towards cloned human GluR5 subunit stably expressed in cultured HEK293 cells using [3]H-kainate as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 374.27, ALogP 0.17, HBA 8, HBD 3, PSA 177.53, QED 0.32
Compound (SMILES): O=C(NC1CCCCC1)c1ccc(C(=C2CC3CCC(C2)N3CCc2ccccc2)c2ccccc2)cc1
InChIKey: NYRBPTLMCMDJDX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 504.72, ALogP 7.42, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): CCNC(=O)c1ccc(C(=C2CC3CCC(C2)N3Cc2cccs2)c2ccc(O)cc2)cc1
InChIKey: OCJQJAPGKZBIKD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity towards opioid receptor delta 1
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 458.63, ALogP 5.83, HBA 4, HBD 2, PSA 52.57, QED 0.49
Compound (SMILES): CCCOC(=O)c1[nH]c(Cl)c(C(=O)OC(C)C(C)(C)C)c1C
InChIKey: FSVMPHLKSONXJU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: In vitro inhibition of rat metabotropic glutamate receptor 1 in CHO cells using the CDP-DAG accumulation method.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.82, ALogP 4.13, HBA 4, HBD 1, PSA 68.39, QED 0.82
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3nccs3)c(F)c2)C(=O)O1
InChIKey: OQNBLVTWKOOOKT-NOAOUHAHSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B in rat primary hepatocytes
Measurement: IC50 < 9400 nM (pChEMBL 5.0269999504089355)
Descriptors: MW 379.39, ALogP 3.21, HBA 5, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccc(O)cc1O2
InChIKey: LZALRADDNATWFE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.31, ALogP 2.89, HBA 4, HBD 1, PSA 63.6, QED 0.74
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(Cc2ccccc2)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: GNWBVFNYIXWJJZ-QYIDTEORSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 636.86, ALogP 1.91, HBA 7, HBD 5, PSA 157.3, QED 0.16
Compound (SMILES): C=CC[C@H](NC(=O)CNS(=O)(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCC(c2ccccc2)CC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: DJIMBMLLMISXTG-UVFSPSTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: The compound was evaluated for inhibitory activity against monkey plasma renin.
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 622.83, ALogP 1.83, HBA 7, HBD 5, PSA 157.3, QED 0.18
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C#N)cc4)ncnc32)c1
InChIKey: MZICMPDADKBSMT-BHGWPJFGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.39, ALogP 3.14, HBA 8, HBD 1, PSA 101.01, QED 0.43
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(C)cc4)ncnc32)c1
InChIKey: QRNLICFNSFQHBO-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 358.41, ALogP 3.58, HBA 7, HBD 1, PSA 77.22, QED 0.44
Compound (SMILES): O=C1Nc2ccccc2CC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: NKJVFWPJNBYTCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 355.87, ALogP 3.02, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc(N2CCN(CC[C@@H]3OCCc4ccccc43)CC2)cc1
InChIKey: WNUQCGWXPNGORO-NRFANRHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity of [3H]U-86170 towards Dopamine receptor D2 in cloned mammalian receptor expressed in cultured cells or from rat whole brain
Measurement: Ki > 4300 nM (pChEMBL 5.367000102996826)
Descriptors: MW 401.53, ALogP 2.16, HBA 5, HBD 1, PSA 75.87, QED 0.83
Compound (SMILES): CC(=O)/C(=N\c1cccc(Cl)c1)NNc1ccc(Br)cc1
InChIKey: FGACSPJTLMBVMZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 366.65, ALogP 4.34, HBA 3, HBD 2, PSA 53.49, QED 0.48
Compound (SMILES): CC(=O)/C(=N\c1cccc(Cl)c1)NNc1ccc(C)cc1
InChIKey: YEFCARLLNITDNR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 2285 nM (pChEMBL 5.639999866485596)
Descriptors: MW 301.78, ALogP 3.88, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): O=C1Nc2ccccc2C1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: CUPNYIBJUKRTNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.84, ALogP 3.15, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): C#Cc1cccc(/N=C(/NNc2ccccc2C)C(C)=O)c1
InChIKey: JLUUAFXZFDDLBC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 291.35, ALogP 3.21, HBA 3, HBD 2, PSA 53.49, QED 0.39
Compound (SMILES): CC(=O)/C(=N\c1cccc(C(F)(F)F)c1)NNc1ccccc1C
InChIKey: YQJWFOGRWBSSFE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 335.33, ALogP 4.25, HBA 3, HBD 2, PSA 53.49, QED 0.5
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2cc3ccccc3cc21
InChIKey: MWCLAKDSPXHOKZ-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C/CCN(C)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)CC/C=C(\C)CCC=C(C)C
InChIKey: HOKMYVJGTOJILG-HJNSBHOTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.76, ALogP 5.72, HBA 4, HBD 2, PSA 115.22, QED 0.23
Compound (SMILES): COC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: GPTFOAJWBIXTMY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) in rat forebrain tissue
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 371.22, ALogP 2.69, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): COC(=O)C1C(c2cccc(-c3ccsc3)c2)CC2CCC1N2C
InChIKey: OECDZVROWVHNGS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) in rat forebrain tissue
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 341.48, ALogP 4.15, HBA 4, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)Nc3cccc4ccccc34)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: JQCKKEWSOORMRU-IGRTVOGDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 916.99, ALogP 8.98, HBA 10, HBD 4, PSA 181.83, QED 0.07
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)NCc3cccc4ccccc34)C(=O)C2NC(=O)c2ccc(OP(=O)(O)OCc3ccccc3)cc2)cc1
InChIKey: NSVYRYRJEHZHPS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 787.83, ALogP 7.84, HBA 8, HBD 3, PSA 143.5, QED 0.1
Compound (SMILES): CC(C)NCC(O)COCc1ccccc1
InChIKey: IMHNLBMRIAQKAX-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 223.32, ALogP 1.56, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): Cc1cccc(OCC(O)CNC(C)C)c1
InChIKey: NXQMNKUGGYNLBY-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 223.32, ALogP 1.73, HBA 3, HBD 2, PSA 41.49, QED 0.77
Compound (SMILES): CN1CCCC[C@@H]1[C@H](O)COc1ccccc1
InChIKey: QQNBBEGWAYXFQS-ZIAGYGMSSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 235.33, ALogP 1.91, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): O[C@H](COCc1ccccc1)[C@@H]1CCCCN1
InChIKey: DCJOWWMUIMVZHV-UONOGXRCSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 235.33, ALogP 1.71, HBA 3, HBD 2, PSA 41.49, QED 0.82
Compound (SMILES): O[C@H](COCCCc1ccccc1)[C@@H]1CCCCN1
InChIKey: PAWPHGFYSPEYBZ-JKSUJKDBSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor activation measured by isoprenaline-induced positive inotropic effect in guinea pig left atrium
Measurement: Kd = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 263.38, ALogP 2.14, HBA 3, HBD 2, PSA 41.49, QED 0.74
Compound (SMILES): O=Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: UFNDGXXGZFPSCP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 282.34, ALogP 5.03, HBA 2, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): Fc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: UOWIGJYGICEADG-LSFURLLWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 333.33, ALogP 2.8, HBA 7, HBD 1, PSA 80.88, QED 0.46
Compound (SMILES): Cc1ccc(C(=O)N(CC(=O)O)c2ccccc2)cc1
InChIKey: MJIXDGJNKGYLPG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 269.3, ALogP 2.73, HBA 2, HBD 1, PSA 57.61, QED 0.93
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: NQJCTWSXXZBQGX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 350.5, ALogP 3.77, HBA 3, HBD 2, PSA 67.43, QED 0.49
Compound (SMILES): CC(=O)/C(=N\c1cccc(C#N)c1)NNc1ccccc1C
InChIKey: ZZXHXSNRERZOCA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 292.34, ALogP 3.1, HBA 4, HBD 2, PSA 77.28, QED 0.52
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(/C=C(\F)c3cccnc3)c(F)c2)C(=O)O1
InChIKey: GAQOVPLRMSUATJ-IJMVCFSESA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B in rat primary hepatocytes
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 373.36, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CC(=O)Nc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: YRVHNSYUGHFPFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 517.5, ALogP 5.42, HBA 5, HBD 1, PSA 81.06, QED 0.35
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: PDEMERMKNJFNNU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 375.45, ALogP 4.05, HBA 4, HBD 1, PSA 63.24, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZOMDFMPSBXKRHT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 347.44, ALogP 4.13, HBA 3, HBD 1, PSA 46.17, QED 0.77
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccccc4OC)ncnc32)c1
InChIKey: DYFHYEBZGAGATM-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 374.4, ALogP 3.28, HBA 8, HBD 1, PSA 86.45, QED 0.41
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccccc4)ncnc32)c1
InChIKey: HBTQSEPYSIFTCO-SSDVNMTOSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 344.38, ALogP 3.27, HBA 7, HBD 1, PSA 77.22, QED 0.44
Compound (SMILES): COc1ccc2cc(-c3cccnc3)cnc2c1OC
InChIKey: LWMZLFUWIBFVMF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of isolated human PDGF receptor phosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.3, ALogP 3.31, HBA 4, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): COc1cc2cc(-c3c[nH]c4ccccc34)cnc2cc1OC
InChIKey: CTHPHODXZDFNPE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of human PDGF receptor phosphorylation; 0.1-0.6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.35, ALogP 4.4, HBA 3, HBD 1, PSA 47.14, QED 0.61
Compound (SMILES): CCCCCCOc1cc(C(=O)OCCCC[N+](C)(C)C)cc(OC)c1OC.[I-]
InChIKey: HWBRMXSNMSWQLK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Competitive inhibition of Platelet activating factor receptor in rabbit-washed platelets
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 396.55, ALogP 4.31, HBA 5, HBD 0, PSA 53.99, QED 0.27
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)NCc3cccc4ccccc34)C(=O)C2NC(=O)Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)cc1
InChIKey: YCHLGKGFYJXLEH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 801.86, ALogP 7.77, HBA 8, HBD 3, PSA 143.5, QED 0.09
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIKey: FPIPGXGPPPQFEQ-OVSJKPMPSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 286.46, ALogP 5.51, HBA 1, HBD 1, PSA 20.23, QED 0.66
Compound (SMILES): Cc1cccc2c1S(=O)(=O)c1ccccc1C2=O
InChIKey: KYJQKMARZQXYGC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 258.3, ALogP 2.37, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CCc1c(OC)ccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: NIDOWQASNDXJHQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 290.34, ALogP 3.2, HBA 4, HBD 0, PSA 52.6, QED 0.73
Compound (SMILES): COc1ccc(/C=C2\OC(=O)c3ccccc32)cc1
InChIKey: XBPLURLJIACOAL-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity at rat recombinant TRPM8 overexpressed in HEK293 cells assessed as inhibition of menthol-induced intracellular calcium influx preincubated for 5 mins followed by menthol challenge by Fluo-4-AM dye-based spectrofluorimetric analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 252.27, ALogP 3.36, HBA 3, HBD 0, PSA 35.53, QED 0.77
Compound (SMILES): CCCCCOC(=O)CCCNC(=O)NC1CCCCC1
InChIKey: RQHYVHQLEWVZJX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 298.43, ALogP 3.13, HBA 3, HBD 2, PSA 67.43, QED 0.51
Compound (SMILES): O=C(NCCCCCO)NC1CCCCC1
InChIKey: NORKZIIOLXDTOQ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 228.34, ALogP 1.78, HBA 2, HBD 3, PSA 61.36, QED 0.61
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(NS(C)(=O)=O)cc4)ncnc32)c1
InChIKey: FLTLGSYXEIDYMN-FOKLQQMPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 437.49, ALogP 2.64, HBA 9, HBD 2, PSA 123.39, QED 0.34
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(C)=O)cc4)ncnc32)c1
InChIKey: PSLUOEUUBUBTJE-BHGWPJFGSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 401.43, ALogP 3.23, HBA 8, HBD 2, PSA 106.32, QED 0.38
Compound (SMILES): CCNCc1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc(OC)c2)cc1
InChIKey: UTGSRVDXNOSKTE-LGJNPRDNSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 401.47, ALogP 3.38, HBA 8, HBD 2, PSA 89.25, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(/C=C/c3cccnc3)c(F)c2)C(=O)O1
InChIKey: ZRVUSLASTYWYHX-BDUNBXCCSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B in rat primary hepatocytes
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 355.37, ALogP 2.85, HBA 4, HBD 1, PSA 71.53, QED 0.9
Compound (SMILES): COc1ccccc1-n1ncc2c(N/N=C/c3ccncc3)ncnc21
InChIKey: HRYHLIKTPQVCRZ-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): Cc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: WGZREFOBPBFKDX-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 329.37, ALogP 2.96, HBA 7, HBD 1, PSA 80.88, QED 0.46
Compound (SMILES): COC(=O)C(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: PSKNNQURKCIASR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 318.31, ALogP 1.98, HBA 6, HBD 0, PSA 86.74, QED 0.41
Compound (SMILES): N#Cc1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: GMJYRAHZKNJEBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 279.34, ALogP 5.09, HBA 2, HBD 0, PSA 23.79, QED 0.64
Compound (SMILES): COc1ccc(C(=O)O)nc1-c1csc(Cc2ccccc2)n1
InChIKey: ILFWEVCRWDNARX-UHFFFAOYSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of human recombinant Endothelin-converting enzyme 1.
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 326.38, ALogP 3.5, HBA 5, HBD 1, PSA 72.31, QED 0.78
Compound (SMILES): CC(=O)/C(=N\c1cccc(Cl)c1)NNc1ccccc1S(N)(=O)=O
InChIKey: XUBZTWVQRLJLID-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.83, ALogP 2.22, HBA 5, HBD 3, PSA 113.65, QED 0.43
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccc(C)cc2)c2ccc(C)cc2)n1
InChIKey: WZQLNTRMQXKHIJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.48, ALogP 3.53, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): COc1cccc(C(OC)(c2cccc(OC)c2)C(Oc2nc(OC)cc(OC)n2)C(=O)O)c1
InChIKey: NKUABLQDYCDPIT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 470.48, ALogP 2.93, HBA 9, HBD 1, PSA 118.46, QED 0.45
Compound (SMILES): CCc1cc(C)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1
InChIKey: KYDWTWOSIICWFQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 392.45, ALogP 3.77, HBA 5, HBD 1, PSA 81.54, QED 0.63
Compound (SMILES): CCN1C(=O)C(N2CCN(Cc3ccc(C)cc3)CC2)CCc2ccccc21
InChIKey: IFFCYSLODLRHJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 377.53, ALogP 3.48, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): COc1ccc2cc(C(C)C(=O)N(C)O)ccc2c1
InChIKey: BETHDYUGJBPRLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 259.31, ALogP 2.8, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4ccccc4N(C)C3=O)CC2)cc1
InChIKey: OIUKKROQEBASAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 363.5, ALogP 3.09, HBA 3, HBD 0, PSA 26.79, QED 0.84
Compound (SMILES): CC(C(=O)N(C)O)c1ccc(OCc2ccccc2)cc1
InChIKey: VFSCYWVNAXCZLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 285.34, ALogP 3.22, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): CN(O)C(=O)c1ccc2ccccc2c1
InChIKey: IHIIUMORRNMLHA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against 5-lipoxygenase in rat RBL-1 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 201.22, ALogP 2.3, HBA 2, HBD 1, PSA 40.54, QED 0.57
Compound (SMILES): Cc1ccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)cc1
InChIKey: SORLXTNBWAHCFC-LSHDLFTRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 329.37, ALogP 2.96, HBA 7, HBD 1, PSA 80.88, QED 0.46
Compound (SMILES): CCCCCNC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: OYFDUHMTNLYJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 327.81, ALogP 3.38, HBA 3, HBD 3, PSA 79.46, QED 0.64
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(F)cc4)ncnc32)c1
InChIKey: RAOQCDVBADRLDK-AUEPDCJTSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 362.37, ALogP 3.41, HBA 7, HBD 1, PSA 77.22, QED 0.43
Compound (SMILES): CCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: DQGDZEUNRXBJTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 378.31, ALogP 4.88, HBA 5, HBD 0, PSA 46.84, QED 0.63
Compound (SMILES): CCCN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(CCC)Cc1ccc(Oc2ccccc2)cc1
InChIKey: PNOGMVDDWILAMR-ZYADHFCISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 678.78, ALogP 7.1, HBA 6, HBD 2, PSA 133.68, QED 0.13
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](N)CCC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCC(=O)O)NC1=O
InChIKey: SCVSXNKNHJPEBK-VTSOBGISSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin at 120 nM
Measurement: Ki = 668 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1434.69
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](C(C)=O)CC(=O)/N=C(/N)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: AYDSNKLGLQHRHM-OPSPWEOPSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for the inhibition of chymotrypsin at 69 nM
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1034.2
Compound (SMILES): COc1ccc(C2Sc3ccccc3N(CC(=O)Nc3ccc(Oc4ccccc4)cc3)C(=O)C2NC(=O)[C@H](Cc2ccc(OP(=O)(O)OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)cc1
InChIKey: AFFGLXGZTNRLGP-LFGPVRRWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity was determined on Src protein tyrosine kinase SH2 domain using fluorescence polarization assay with 2% DMSO in buffer solution
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 959.03, ALogP 9.62, HBA 11, HBD 4, PSA 191.06, QED 0.06
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: LEHDDIBQTOOLQJ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.33, ALogP 3.74, HBA 7, HBD 0, PSA 65.3, QED 0.55
Compound (SMILES): Cc1nc(NC2CCCCC2)c2nn(C)c(-c3ccc(Cl)cc3Cl)c2n1
InChIKey: GRVFYLXAKZNFGQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 390.32, ALogP 5.39, HBA 5, HBD 1, PSA 55.63, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZOKIDNXTWRYXKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(-c2sccc2-c2ccc(F)cc2)cc1
InChIKey: ZLHDOXPADGPKBN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 333.41, ALogP 3.87, HBA 3, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): Clc1ccc2c(NCCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
InChIKey: VBZMFZHHLOVTDC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Agonist activity at human CCR1 expressed in CHO cells by cellular dielectric spectroscopy
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 411.34, ALogP 6.39, HBA 4, HBD 2, PSA 49.84, QED 0.35
Compound (SMILES): CCn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: TXRHVHRTTYBPNN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory concentration against human COX-1 (Cyclooxygenase-1)
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 413.4, ALogP 4.04, HBA 4, HBD 1, PSA 77.98, QED 0.66
Compound (SMILES): CC(=O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: UALGAWZECPBKOD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.3, ALogP 2.83, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): O=[N+]([O-])CC(O)c1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: TUYRYAKJUCROQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.31, ALogP 1.94, HBA 6, HBD 1, PSA 106.74, QED 0.58
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(NC(=O)CCN(C)C)cc4)ncnc32)c1
InChIKey: GXGJBLIRLSWYQI-MZJWZYIUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Ability to inhibit 50% glycogen synthase kinase-3 beta of recombinant human, expressed as log of concentration
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 458.53, ALogP 3.16, HBA 9, HBD 2, PSA 109.56, QED 0.29
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(Oc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: FMKPVIZIITXJDD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 472.5, ALogP 4.35, HBA 7, HBD 1, PSA 100, QED 0.36
Compound (SMILES): CC(=O)/C(=N\c1cccc(C)c1)NNc1ccccc1C
InChIKey: CWYKKCUNNMVXSP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity against human Corticotropin releasing factor receptor 1
Measurement: Ki = 526 nM (pChEMBL 6.28000020980835)
Descriptors: MW 281.36, ALogP 3.54, HBA 3, HBD 2, PSA 53.49, QED 0.51
Compound (SMILES): CCCCCOC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: HUCSCNWGTSWSGS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Tested for 50 % inhibitory concentration against mouse soluble epoxide hydrolase (sEH)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 328.8, ALogP 3.8, HBA 4, HBD 2, PSA 76.66, QED 0.56
Compound (SMILES): C[Se](=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: ZLQPWAYREUZUCL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.31
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c(-c3ccc(Cl)cc3Cl)n(C)nc12
InChIKey: AGQQWJNSMXZLLB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-sauvagine from Corticotropin releasing factor receptor 1 endogenously expressed in IMR-32 human neuroblastoma cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 392.33, ALogP 5.27, HBA 5, HBD 0, PSA 46.84, QED 0.57
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: OGHHGUOQXRJFGQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.45, ALogP 5.01, HBA 3, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CC(C)(O)c1ccc(-c2sccc2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: PXGHFWATHSXRPB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 3.96, HBA 4, HBD 2, PSA 80.39, QED 0.73
Compound (SMILES): CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(OCc2ccccc2)cc1
InChIKey: ZTRBKHXGZCUXFZ-CUPIEXAXSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 650.73, ALogP 5.11, HBA 6, HBD 2, PSA 133.68, QED 0.19
Compound (SMILES): CN(Cc1ccc(Oc2ccc(F)cc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(Oc2ccc(F)cc2)cc1
InChIKey: LINWAMBVGYHTFJ-YDPTYEFTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 658.65, ALogP 5.81, HBA 6, HBD 2, PSA 133.68, QED 0.19
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)NC2OC(C(=O)O)C(O)C(O)C2O)C(C)(C)CCC1
InChIKey: DMBLNHFHTQZFLY-YCNIQYBTSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]RA binding to Retinoic acid receptor RAR gamma
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.58, ALogP 2.53, HBA 6, HBD 5, PSA 136.32, QED 0.28
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(Cl)c(N)c3c2OCCO3)CC1
InChIKey: AOOSJYIINXVNHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was tested for binding affinity against 5-HT4 receptor in guinea pig striata using [3H]GR-113808 as radioligand
Measurement: Ki = 0.01288 nM (pChEMBL 10.890000343322754)
Descriptors: MW 382.89, ALogP 3.36, HBA 6, HBD 1, PSA 74.02, QED 0.6
Compound (SMILES): Cc1ccc(CN2CCN(C3CCc4ccccc4NC3=O)CC2)cc1
InChIKey: GDOWWYCKCLQFKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at human Dopamine receptor D2 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 349.48, ALogP 3.07, HBA 3, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(OC)cc(OC)n1)C(=O)O
InChIKey: JRJABVRRPWBSPB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 438.48, ALogP 3.7, HBA 7, HBD 1, PSA 100, QED 0.48
Compound (SMILES): Cc1cccc2c(=O)c3ccccc3sc12
InChIKey: IXBNDVAWTMCRPT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The inhibitory concentration against Monoamine oxidase A
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 226.3, ALogP 3.72, HBA 2, HBD 0, PSA 17.07, QED 0.53
Compound (SMILES): CCOC(c1ccccc1)(c1ccccc1)C(Oc1nc(OC)cc(OC)n1)C(=O)O
InChIKey: TTZWTGSBTVOGHQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human Endothelin A receptor by measuring its ability to displace [125I]ET1 from CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 424.45, ALogP 3.31, HBA 7, HBD 1, PSA 100, QED 0.53
Compound (SMILES): O=C1OC(c2ccc(O)cc2)(c2ccc(O)c3ccccc23)c2ccccc21
InChIKey: XHDFWUKZNPYNNE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A884
Assay: In vitro inhibition of Lactobacillus casei Thymidylate synthase.
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.39, ALogP 4.71, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): O=C(O)Cc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: LFOJBVMPINTAES-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: The compound was tested in vitro for inhibition of Monoamine Oxidase A from rat brain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 290.3, ALogP 2.25, HBA 4, HBD 1, PSA 80.67, QED 0.78
Compound (SMILES): CN(Cc1cccc(Oc2ccccc2)c1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1cccc(Oc2ccccc2)c1
InChIKey: LVDRWZLQDGMZKC-YDPTYEFTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 622.67, ALogP 5.54, HBA 6, HBD 2, PSA 133.68, QED 0.21
Compound (SMILES): CN(Cc1ccc(Oc2ccccc2)cc1)C(=O)[C@@H]1[C@H](C(=O)O)[C@@H](C(=O)O)[C@H]1C(=O)N(C)Cc1ccc(Oc2ccccc2)cc1
InChIKey: WTXUUEGELOPLGC-YDPTYEFTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: In vitro inhibitory activity against Squalene Synthase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 622.67, ALogP 5.54, HBA 6, HBD 2, PSA 133.68, QED 0.21
Compound (SMILES): COC(=O)C(O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCN
InChIKey: YKCUUPOXKGFION-PFXKXOGNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against thrombin with 10 uM substrate s-2238 (D-Phe-Pip-Arg-pNA)
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 547.7, ALogP 0.37, HBA 8, HBD 5, PSA 177.08, QED 0.14
Compound (SMILES): O=C(O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: KWSMAJWWZSBQRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against human COX-2 expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 298.34, ALogP 4.92, HBA 2, HBD 1, PSA 37.3, QED 0.74