lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(N)c2cc(CN(C=O)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: WFKZHYAJLQEESN-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibitory activity against thymidylate synthase isolated from L1210 leukemia cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.45, ALogP 1, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)N(O)C=O)C(C)(C)C
InChIKey: RGDBGIBFYROBCD-YNEHKIRRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.44, ALogP 1.16, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(N)sc3c2)c(C)c1
InChIKey: UCCHJCMVURCTBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 311.41, ALogP 4.06, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)c(Br)c1C
InChIKey: TYYVFYMWOLZDGM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 > 12500 nM (pChEMBL 4.9029998779296875)
Descriptors: MW 490.42, ALogP 6.58, HBA 5, HBD 2, PSA 80.32, QED 0.43
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)NCC(=O)NCCC(=O)N[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DCLWNXJTPFTWLS-RWYUOKTLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1860.11
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)NCC(=O)NCCC(=O)NCC(=O)NCCC(=O)NCC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JXIZARFPBCQZJP-OMBHGISSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 1767.98
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: OWJIKBAZUBPKGN-HZUJVAHNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 537.48, ALogP 1.92, HBA 10, HBD 7, PSA 210.92, QED 0.17
Compound (SMILES): CC(C)CCn1cnc(C(CCCCN)C(=O)O)c1
InChIKey: AOIWFDFLMKUPPW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 267.37, ALogP 2.23, HBA 4, HBD 2, PSA 81.14, QED 0.67
Compound (SMILES): Cc1cc(CC(C(=O)O)c2cn(CCC(C)C)cn2)cnc1N
InChIKey: OZYRJZYEHVFCDS-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 316.41, ALogP 2.63, HBA 5, HBD 2, PSA 94.03, QED 0.82
Compound (SMILES): CCCCCCCCSCS(N)(=O)=O
InChIKey: YKJCWJVFCQFMTF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 239.41, ALogP 2.33, HBA 3, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): NS(=O)(=O)CSCCc1ccccc1
InChIKey: UTDBYKMCOZLMPT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 231.34, ALogP 1.21, HBA 3, HBD 1, PSA 60.16, QED 0.77
Compound (SMILES): NS(=O)(=O)CS(=O)(=O)c1ccc(O)cc1
InChIKey: NPMXAQKUEFHWQP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 251.28, ALogP -0.59, HBA 5, HBD 2, PSA 114.53, QED 0.74
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)OC)cc4)cc3)[nH]c2n(CC)c1=O
InChIKey: IBIUZSLPYZDABK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 505.53, ALogP 2.33, HBA 9, HBD 2, PSA 137.31, QED 0.33
Compound (SMILES): C=C=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: JPXBVBHEFLSWTH-LPOFEHKLSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14534
Assay: Inhibitory activity against rat liver Squalene Epoxidase
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 394.69, ALogP 9.98, HBA 0, HBD 0, PSA 0, QED 0.15
Compound (SMILES): N#Cc1cnc2cc(/C=C/c3ccncc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: CHSYFROROHNFRZ-OWOJBTEDSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 417.3, ALogP 6.72, HBA 4, HBD 1, PSA 61.6, QED 0.4
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)sc3c2)c(C)c1
InChIKey: DEGBTUYUBLWHOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 411.53, ALogP 5.82, HBA 5, HBD 2, PSA 80.32, QED 0.57
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3[nH]c(NC(=O)OC(C)(C)C)nc3c2)c(C)c1
InChIKey: DVMZOFCNOFJNSW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 394.48, ALogP 5.09, HBA 4, HBD 3, PSA 96.11, QED 0.58
Compound (SMILES): COCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIKey: SYIQVVGQZVICIK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.22, ALogP -0.96, HBA 7, HBD 0, PSA 71.05, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)NCCCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BPJFLYYIRYPSDC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 641.77, ALogP 4.16, HBA 8, HBD 3, PSA 136.21, QED 0.28
Compound (SMILES): NCCNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: BMFWWGQJIXNFNW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 513.6, ALogP 1.82, HBA 7, HBD 3, PSA 123.9, QED 0.44
Compound (SMILES): NCCC(=O)NCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: URPRZVNWSJHUNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 4340 nM (pChEMBL 5.360000133514404)
Descriptors: MW 451.53, ALogP 0.39, HBA 7, HBD 3, PSA 123.9, QED 0.56
Compound (SMILES): COc1cc(Nc2nc(NCc3ccccc3)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: BVMOOUJJTBFUBH-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 450.5, ALogP 5.56, HBA 8, HBD 2, PSA 97.99, QED 0.32
Compound (SMILES): COc1cc(Nc2nc(-c3ccccc3)nc(N3CCOCC3)n2)ccc1-c1cnco1
InChIKey: VPINGRSDCMEKHV-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 430.47, ALogP 3.78, HBA 9, HBD 1, PSA 98.43, QED 0.49
Compound (SMILES): CCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](N)CCCCN)cc3)[nH]c2n(CC)c1=O
InChIKey: IWXQVKQUPPWKNV-SFHVURJKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 528.61, ALogP -0.34, HBA 10, HBD 5, PSA 192.15, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(OCC(=O)Nc4ccc(CC(=O)NCCN)cc4)cc3)[nH]c2n(C)c1=O
InChIKey: ZGQHKMQJULTWHJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]- PIA binding at adenosine A1 receptor on rat cerebral cortex membranes.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 505.54, ALogP 0.26, HBA 9, HBD 4, PSA 166.13, QED 0.25
Compound (SMILES): O=C(O)C(CC1CCCNCC1)c1c[nH]cn1
InChIKey: INJCJHZOMQZWIL-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 237.3, ALogP 1.36, HBA 3, HBD 3, PSA 78.01, QED 0.74
Compound (SMILES): CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: HEVRJSCSSRQFER-VKAIGLIFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Evaluated in vitro for inhibitory potency against renin.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 661.87, ALogP 3.21, HBA 8, HBD 5, PSA 179.58, QED 0.19
Compound (SMILES): Cc1cc(C)c(NC(=O)c2sc(NC(=O)OC(C)(C)C)nc2C)c(C)c1
InChIKey: CXXAFOANWFBNRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase LCK (SINGLE PROTEIN), Mus musculus
UniProt: P06240
Assay: Inhibition of mouse p56 Lck tyrosine kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.49, ALogP 4.98, HBA 5, HBD 2, PSA 80.32, QED 0.79
Compound (SMILES): Cc1cc(C)c(NC(=O)c2ccc3nc(NC(=O)OC(C)(C)C)oc3c2)c(C)c1
InChIKey: XYXIHRNCVOCGJE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 7250 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.46, ALogP 5.35, HBA 5, HBD 2, PSA 93.46, QED 0.62
Compound (SMILES): O=C(N[C@H]1COCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: FYHDYXSOJZTOJN-PGRDOPGGSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human Protein kinase C alpha
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 551.5, ALogP 2.57, HBA 10, HBD 6, PSA 199.92, QED 0.19
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: SHBNZUTWWOBXPV-QXLBVQOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human melanocortin 4 receptor was determined using [125I]-NDP-alpha-MSH as radioligand transfected in HEK293 human embryonic kidney cells
Measurement: EC50 = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 1312.51
Compound (SMILES): Cn1cnc2c1c(=O)n(CC(=O)O)c(=O)n2C
InChIKey: YCTSCXLOPJCPDH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 238.2, ALogP -1.48, HBA 7, HBD 1, PSA 99.12, QED 0.69
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)N(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: KSMSPMKPVAUQAX-UMPHLXDOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 598.7, ALogP 0.69, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: NTOICOGZAADBIV-MTQWNXOMSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 584.67, ALogP 0.3, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VYCMAAOURFJIHD-SIBOWDGYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Binding affinity towards endothelin B receptor in porcine cerebellum membranes
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 610.71, ALogP 0.83, HBA 6, HBD 6, PSA 189.8, QED 0.27
Compound (SMILES): COc1cc(Nc2nc(NCC(=O)O)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: BECWFHNHYKFHPE-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 418.41, ALogP 3.44, HBA 9, HBD 3, PSA 135.29, QED 0.39
Compound (SMILES): COc1cc(Nc2nc(NCCCC(=O)O)nc(-c3ccccc3)n2)ccc1-c1cnco1
InChIKey: FVRDJJZTNPIGMC-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 446.47, ALogP 4.22, HBA 9, HBD 3, PSA 135.29, QED 0.3
Compound (SMILES): O=C(O)C(CC1CCNCC1)c1c[nH]cn1
InChIKey: DLGFDVPVEWXPED-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 0.97, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CC1CN3C2
InChIKey: LPLRRKNMWCCELB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.81, ALogP 1.75, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2ccccc2)C(=NOCc2ccccc2)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIKey: SGUBZLAJYGLROJ-AJWAGCPHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound was evaluated for its inhibition constant against HIV-1 protease (HIV PR)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 611.79, ALogP 6.44, HBA 4, HBD 2, PSA 68.53, QED 0.17
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)C(O)Cc2ccccc2)c(F)c1
InChIKey: OVLXXPRVSJGOGV-HUEFDWKGSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 643.63, ALogP 3.45, HBA 5, HBD 4, PSA 136.04, QED 0.21
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc(-c5ccccc5)cc4)ccc23)c(Cl)cc1Cl
InChIKey: NWUXQHLXYBMHLB-BQYQJAHWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 522.44, ALogP 9, HBA 4, HBD 1, PSA 57.94, QED 0.23
Compound (SMILES): N#Cc1cnc2cc(C#Cc3cccnc3)ccc2c1Nc1ccc(Cl)cc1Cl
InChIKey: REJJFCJYMVTFDN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 415.28, ALogP 5.95, HBA 4, HBD 1, PSA 61.6, QED 0.41
Compound (SMILES): Cc1cc(CCC(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QKAUOZDTEZWAOG-JYRVWZFOSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 441.85, ALogP 4.16, HBA 5, HBD 4, PSA 120, QED 0.43
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1ccc2nc(NC(=O)C(C)C)sc2c1
InChIKey: CWNFHVAUAZNXGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 367.47, ALogP 4.76, HBA 4, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CNc1nc(NC)nc(Nc2ccc(-c3cnco3)c(OC)c2)n1
InChIKey: CUIZGYYAOXBYBL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.35, ALogP 2.36, HBA 9, HBD 3, PSA 110.02, QED 0.63
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CCCC3)sc2c1
InChIKey: GZCJXHBOLVLPIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 428.95, ALogP 5.57, HBA 4, HBD 3, PSA 83.12, QED 0.51
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: PTHCNAFMSNFAAH-DKLFHUDLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding activity against Endothelin A receptor of Porcine aortic smooth muscle membranes
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 624.74, ALogP 1.22, HBA 6, HBD 6, PSA 189.8, QED 0.25
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCOCC2)n1
InChIKey: SOMMMZZJMNFTSN-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.41, ALogP 2.16, HBA 10, HBD 2, PSA 110.46, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: NCFCVGUQIMTNNB-WGZBAJHCSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the biological activity and selectivity against NK-1 receptor
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 922.17, ALogP -0.25, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCCNC(=O)CCC(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: ZFMPRZDNGINSND-FVXJUOQQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for the biological activity and selectivity against NK-1 receptor
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 908.14, ALogP -0.64, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CN1CCN(CC(=O)N2c3cc(CO)ccc3C(=O)Nc3cccnc32)CC1
InChIKey: YDADGOUJBVERAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.44, ALogP 1.05, HBA 6, HBD 2, PSA 89.01, QED 0.83
Compound (SMILES): O=C(O)C(CCC1CCNC1)c1c[nH]cn1
InChIKey: JCLSZUPFUNWOHZ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 223.28, ALogP 0.97, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): O=C(O)C(CCC1CNC1)c1c[nH]cn1
InChIKey: UQXHMWXXCVCNPW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibitory potency against human TAFIa (thrombin-activatable fibrinolysis inhibitor)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 209.25, ALogP 0.58, HBA 3, HBD 3, PSA 78.01, QED 0.66
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC1C2CC3CC1CN3C2
InChIKey: BOZRGVLESXHQJV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity against serotonin 5-HT4 receptor in rat tunica muscularis mucosae assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.85, ALogP 2.13, HBA 4, HBD 2, PSA 70.67, QED 0.86
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccc5ccccc5c4)ccc23)c(Cl)cc1Cl
InChIKey: FDEDIOIJBQKHRY-VOTSOKGWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 496.4, ALogP 8.49, HBA 4, HBD 1, PSA 57.94, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccccc4)ccc23)c(Cl)cc1Cl
InChIKey: BMDGJGCWBOHYHH-BQYQJAHWSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 446.34, ALogP 7.34, HBA 4, HBD 1, PSA 57.94, QED 0.33
Compound (SMILES): O=C(O)c1cc(F)c(CCNC(=O)[C@H](CC(F)F)NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN2C(=O)[C@@H](O)C2CCCC2)c(F)c1
InChIKey: ASTRIAJTPSIVRW-GIPULPQISA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 621.63, ALogP 3.4, HBA 5, HBD 4, PSA 136.04, QED 0.27
Compound (SMILES): CC(C)[C@H](O)C(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCc1c(F)cc(C(=O)O)cc1F
InChIKey: RQDDVCOFXCENQD-SPTRTZJMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate 1) (HCV)
UniProt: P26664
Assay: Inhibition of Hepatitis C virus NS3 protease in vitro.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 595.59, ALogP 2.86, HBA 5, HBD 4, PSA 136.04, QED 0.28
Compound (SMILES): O=C1Nc2ncnc(Nc3ccc(F)c(Cl)c3)c2/C1=C/c1ccc[nH]1
InChIKey: GJJATVDARFZDOM-WDZFZDKYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.76, ALogP 3.83, HBA 4, HBD 3, PSA 82.7, QED 0.62
Compound (SMILES): CCC(NC(=O)Nc1nc2ccc(C(=O)Nc3c(C)cccc3Cl)cc2s1)c1ccccc1
InChIKey: NGFDDWYJIWZAEU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 479.01, ALogP 6.78, HBA 4, HBD 3, PSA 83.12, QED 0.29
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NCc3ccco3)sc2c1
InChIKey: LRYNHQFSDOVYAN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 440.91, ALogP 5.43, HBA 5, HBD 3, PSA 96.26, QED 0.39
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC3CC3)sc2c1
InChIKey: DMIVJAMGJIKWII-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 400.89, ALogP 4.79, HBA 4, HBD 3, PSA 83.12, QED 0.59
Compound (SMILES): CNc1nc(Nc2ccc(-c3cnco3)c(OC)c2)nc(N2CCC[C@H]2COC)n1
InChIKey: XEHBJQBYEACSRK-AWEZNQCLSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of human Inosine-5'-monophosphate dehydrogenase 2
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 411.47, ALogP 2.94, HBA 10, HBD 2, PSA 110.46, QED 0.57
Compound (SMILES): CS(=O)(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: WDKADHXAXWKMLD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 415.48, ALogP 0.89, HBA 6, HBD 1, PSA 102.92, QED 0.8
Compound (SMILES): CC(=O)N1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: BRGCUQPQKZURGP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 1.48, HBA 5, HBD 1, PSA 85.85, QED 0.85
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#Cc4cccnc4)ccc23)c(Cl)cc1Cl
InChIKey: SQKNEXBFHCJKNY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.31, ALogP 5.96, HBA 5, HBD 1, PSA 70.83, QED 0.39
Compound (SMILES): C=Cc1ccc2c(Nc3cc(OC)c(Cl)cc3Cl)c(C#N)cnc2c1
InChIKey: REXFNTVHFJYCGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 370.24, ALogP 5.81, HBA 4, HBD 1, PSA 57.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)s2)CC1
InChIKey: BTAVBIPIYWDCNO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 399.56, ALogP 3.59, HBA 5, HBD 0, PSA 36.02, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(CN3CCCCCC3=O)s2)CC1
InChIKey: LYKQJJQHRZAFLA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from COS cell membranes expressing human Alpha-1A adrenergic receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 413.59, ALogP 3.98, HBA 5, HBD 0, PSA 36.02, QED 0.72
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c(Cl)cc1Cl
InChIKey: HVWATHZADWONHL-NSCUHMNNSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 447.33, ALogP 6.73, HBA 5, HBD 1, PSA 70.83, QED 0.37
Compound (SMILES): CCOc1cc(Nc2c(C#N)cnc3cc(/C=C/c4ccncc4)ccc23)c(Cl)cc1Cl
InChIKey: OPBXEPZDIQZFNH-ONEGZZNKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme inhibitory activity against recombinant human Src protein tyrosine kinase
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 461.35, ALogP 7.12, HBA 5, HBD 1, PSA 70.83, QED 0.33
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: YFDRVUYGJJBGOU-GHXNOFRVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity towards tyrosine phosphorylation for the epidermal growth factor-receptor kinase
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 383.81, ALogP 4.45, HBA 4, HBD 3, PSA 82.7, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)C3CC3)sc2c1
InChIKey: TWKVMAOWCHQYRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: In vitro inhibition of phosphorylation of an exogenous substrate by human p56 Lck tyrosine kinase expressed as a His-tagged protein in insect cells using a baculovirus expression system
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 385.88, ALogP 4.86, HBA 4, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): C[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCN)N(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1=O
InChIKey: SCJYSRHBQJDUEF-DVMWJLJYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Concentration required for 50% inhibition of electrically induced contraction of the guinea pig ileum mediated through mu opioid receptor
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 481.55, ALogP -0.42, HBA 7, HBD 5, PSA 167.85, QED 0.36
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIKey: ZTTSJHWCSXDEGV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibition of binding of [3H]N-methylscopolamine to muscarinic acetylcholine receptor M1 of transfected rat A9L cells.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 552.64, ALogP 3.4, HBA 7, HBD 1, PSA 106.16, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c2=O)cc1
InChIKey: VJJIICSWTNWWPY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Binding affinity against human leukocyte elastase (HLE) enzyme
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 565.57, ALogP 3.6, HBA 7, HBD 2, PSA 123.57, QED 0.39
Compound (SMILES): CCCCCCCCS(=O)(=O)C(C)S(N)(=O)=O
InChIKey: QQJHUCFRLSGQQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition of purified human erythrocyte carbonic anhydrase II
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 285.43, ALogP 1.4, HBA 4, HBD 1, PSA 94.3, QED 0.65
Compound (SMILES): CN(C)Cc1cc(S(=O)(=O)c2ccc(S(N)(=O)=O)s2)ccc1O
InChIKey: RVWWILHTBSKSKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against carbonic anhydrase II
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 376.48, ALogP 1, HBA 7, HBD 2, PSA 117.77, QED 0.8
Compound (SMILES): CC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: SEJWECNFKLVVFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Binding affinity towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 453.46, ALogP 0.98, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): Fc1ccc(CCNCC2CCCN(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: FECMCOWJDSNXAS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter using [125I]RTI-55
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 446.61, ALogP 5.48, HBA 3, HBD 1, PSA 24.5, QED 0.4
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccc(S(C)(=O)=O)cc4)ncnc32)c1
InChIKey: WKJFLAJZSWRICW-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 422.47, ALogP 2.67, HBA 9, HBD 1, PSA 111.36, QED 0.38
Compound (SMILES): CCCCCCC(=O)OCCNC(=O)Nc1cccc(Cl)c1
InChIKey: ACXWWJNSYFGSQF-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 326.82, ALogP 3.98, HBA 3, HBD 2, PSA 67.43, QED 0.53
Compound (SMILES): COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2cccc(C)c2)c2cccc(C)c2)n1
InChIKey: ZPGGGSYEPLVKGB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 438.48, ALogP 3.53, HBA 7, HBD 1, PSA 100, QED 0.54
Compound (SMILES): CCc1cccc2c1S(=O)(=O)c1ccccc1O2
InChIKey: HQSRQKBSOOZLHH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro binding affinity towards Monoamine Oxidase A in rat
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 260.31, ALogP 3.19, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=c1[nH]nc(Cc2ccccc2)c2ccccc12
InChIKey: JUCCMEHWBGPJKS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory concentration against human poly (ADP-ribose) polymerase 1 (PARP-1)
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 236.27, ALogP 2.51, HBA 2, HBD 1, PSA 45.75, QED 0.74
Compound (SMILES): CC(C)Cc1ccc(CC(=O)N(C)O)cc1
InChIKey: JGCRJXZVXWNIEL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 221.3, ALogP 2.28, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): COC(c1ccccc1)(c1ccccc1)C(Oc1nccc(C)n1)C(=O)O
InChIKey: AIHUUIAJRNWVGQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding affinity towards human Endothelin B receptor by measuring its ability to displace [125I]ET-3 from guinea pig cerebellum
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.4, ALogP 3.21, HBA 5, HBD 1, PSA 81.54, QED 0.69
Compound (SMILES): CN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)CCc2ccccc21
InChIKey: QJZDCDLDKXELAM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 2469 nM (pChEMBL 5.610000133514404)
Descriptors: MW 383.92, ALogP 3.44, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CCCCCCOc1c(Cl)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC.[I-]
InChIKey: TWIFUHFAXNGELW-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 400.97, ALogP 4.95, HBA 4, HBD 0, PSA 44.76, QED 0.27
Compound (SMILES): CCCCCCOc1ccc(C(=O)OCCCC[N+](C)(C)C)cc1.[I-]
InChIKey: VDXGJXAXRPHHMB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Activity against adenosine diphosphate (ADP) induced platelet aggregation
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.5, ALogP 4.29, HBA 3, HBD 0, PSA 35.53, QED 0.32
Compound (SMILES): Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
InChIKey: AOSAPZYJOHCROI-SJLPKXTDSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 361.32, ALogP 4.92, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)F)c2-c2ccc(F)cc2)cc1
InChIKey: HLSMDYHXAPYMPD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 488.51, ALogP 6.02, HBA 4, HBD 0, PSA 51.96, QED 0.31
Compound (SMILES): O=C1Nc2ccccc2CCC1N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: XDOUPAPTLSROOR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.9, ALogP 3.41, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): COc1cc2cc(-c3ccc([N+](=O)[O-])cc3)cnc2cc1OC
InChIKey: FLEDIDSHIXDOQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 310.31, ALogP 3.83, HBA 5, HBD 0, PSA 74.49, QED 0.54
Compound (SMILES): COc1cc2cc(-c3cccs3)cnc2cc1OC
InChIKey: DWCZKFGISHBMCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration required to inhibit phosphorylation of isolated human epidermal growth factor tyrosine kinase receptor by 50%
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 271.34, ALogP 3.98, HBA 4, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O
InChIKey: HRLCKXAUZJCJAZ-FZSIALSZSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 3658.8 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.28, ALogP 1.51, HBA 7, HBD 3, PSA 108.31, QED 0.49
Compound (SMILES): CN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: RLORJJLBLKRNBL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 357.88, ALogP 3.12, HBA 3, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): CN1C(=O)C(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc21
InChIKey: UFFVYLYYQFBQCZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human Dopamine receptor D4 by [3H]- YM 09151 displacement.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1C(F)(F)F
InChIKey: ACMHHODLBDGSDF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 470.44, ALogP 4.34, HBA 6, HBD 0, PSA 78.26, QED 0.4
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1
InChIKey: DKOQGJHPHLTOJR-WHRDSVKCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) [Related pubchem assays: 1490 (qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase)), 1819 (Probe Development Summary of Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase))]
Measurement: Potency = 41839.8 nM (pChEMBL 4.380000114440918)
Descriptors: MW 514.59, ALogP -1.04, HBA 10, HBD 2, PSA 153.92, QED 0.21
Compound (SMILES): COC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1
InChIKey: YFKJDWYHRXIZFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against human COX-1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 312.37, ALogP 5.01, HBA 3, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): CCOC(=O)CCCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: VOOVEEQJVJJICO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 492.7, ALogP 5.65, HBA 5, HBD 2, PSA 93.73, QED 0.2
Compound (SMILES): O[C@H](COc1ccc2ccccc2c1)[C@H]1CCCCN1
InChIKey: MJYNIIZCJHUPFT-IAGOWNOFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9
Compound (SMILES): CCC(=O)N1C2CC[C@H]1[C@@H]1CCC2N1C/C=C/c1ccccc1
InChIKey: YUTUVWVPLGSIDM-ICDDCOGLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 was determined in rat brain homogenate using [3H]deltorphin II as radioligand
Measurement: Ki = 2267 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.44, ALogP 3.32, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(O)c2)CC1C
InChIKey: LBLDMHBSVIVJPM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Tested for inhibition of binding of [3H]DADLE to mouse brain membranes depleted of mu binding sites by pretreatment with irreversible ligand BIT for delta opioid receptor
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 435.61, ALogP 4.54, HBA 4, HBD 1, PSA 47.02, QED 0.62
Compound (SMILES): C=CCn1cc(-c2ccc(F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)n1
InChIKey: OCZIHHJYNVJLQB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory concentration against human Prostaglandin G/H synthase 2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.42, ALogP 3.95, HBA 4, HBD 0, PSA 51.96, QED 0.65
Compound (SMILES): COc1cccc(-n2ncc3c(N/N=C/c4ccncc4)ncnc32)c1
InChIKey: PVIMTNAWPMEBAK-LSHDLFTRSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 345.37, ALogP 2.67, HBA 8, HBD 1, PSA 90.11, QED 0.44
Compound (SMILES): Cn1nc(Cc2ccccc2)c2ccccc2c1=O
InChIKey: KUTSOIMAOFABLX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Vasorelaxation of noradrenaline-stimulated Wistar rat vas deferens contraction
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 250.3, ALogP 2.52, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCOC(=O)CCCCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: ISIWOTOGIQRNLP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.67, ALogP 5.26, HBA 5, HBD 2, PSA 93.73, QED 0.23
Compound (SMILES): CCOC(=O)CCCCCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: TXTMGXWASHEWKO-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.62, ALogP 4.48, HBA 5, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): CCOC(=O)CCCCOC(=O)CCCNC(=O)NC12CC3CC(CC(C3)C1)C2
InChIKey: YLDDNXRTHYOGOI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Tested for 50 % inhibitory concentration against human soluble epoxide hydrolase (sEH)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.54, ALogP 3.31, HBA 5, HBD 2, PSA 93.73, QED 0.4
Compound (SMILES): O[C@H](COc1cccc2ccccc12)[C@@H]1CCCCN1
InChIKey: HDRKGMUPXWTLAN-JKSUJKDBSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonism of isoprenaline-induced relaxation of guinea pig tracheal chains, contracted with carbachol
Measurement: Kd = 0.0631 nM (pChEMBL 10.199999809265137)
Descriptors: MW 271.36, ALogP 2.72, HBA 3, HBD 2, PSA 41.49, QED 0.9