lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)CC
InChIKey: UMASYPJHBOWLCA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 505.7, ALogP 3.28, HBA 5, HBD 4, PSA 116.76, QED 0.26
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(C#CP(=O)([O-])C[C@H](O)CC(=O)[O-])c(C(C)C)n1.[Na+].[Na+]
InChIKey: FBHNUWSUJIQDIV-JPKZNVRTSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 80.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 447.44, ALogP 4.55, HBA 4, HBD 3, PSA 107.72, QED 0.42
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: AYAKNWZFFHYYOR-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.46, ALogP 5.09, HBA 4, HBD 3, PSA 107.72, QED 0.32
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PPBOBEGAVCYYSB-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2cc(Br)sc2Br)cc1
InChIKey: CQHRAIJPPWOOSU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 798.5, ALogP 7.82, HBA 8, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCC2)cc1.ClC(Cl)Cl
InChIKey: DAFWMVQKNLIDJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 612.67, ALogP 5.72, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CC2)cc1
InChIKey: JTGPQJDOJHLOHY-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 598.65, ALogP 5.33, HBA 7, HBD 1, PSA 103.06, QED 0.27
Compound (SMILES): Cc1nc(N)c2c(C)c(C)[nH]c2n1
InChIKey: ABYSHPMNLZCWGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 176.22, ALogP 1.47, HBA 3, HBD 2, PSA 67.59, QED 0.64
Compound (SMILES): Cn1c(=O)ccc2c(O)cc(-c3ccccc3)nc21
InChIKey: NDIGDUKGZPJYJH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.31, HBA 4, HBD 1, PSA 55.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)CC
InChIKey: KPPFDQVOSMXZBV-RRMDRAMYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of l25I-PYY from Neuropeptide Y receptor type 1 of human neuroblastoma SK-N-MC cells
Measurement: Kd = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 2456.85
Compound (SMILES): CNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1ccc(F)cc1
InChIKey: UEDJZAWDDUJLFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 363.46, ALogP 2.5, HBA 5, HBD 2, PSA 61.44, QED 0.82
Compound (SMILES): COc1cccc(Cc2noc(-c3[nH]c4ccccc4c3CCN(C)C)n2)c1
InChIKey: ONLWRKMVSCLBOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 376.46, ALogP 3.92, HBA 5, HBD 1, PSA 67.18, QED 0.53
Compound (SMILES): COc1cc(CNc2ccc(C(C)C)cc2)cc(OC)c1OC.Cl
InChIKey: QFCQZCWNORKKER-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.41, ALogP 4.45, HBA 4, HBD 1, PSA 39.72, QED 0.82
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)C
InChIKey: KBSJWAVDWKXGHA-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 491.67, ALogP 2.89, HBA 5, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CCOc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: KEWFCLDAAYJNMJ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.39, ALogP 3.72, HBA 5, HBD 1, PSA 48.95, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)c1cccnc1)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MYTOIXPAVZUEEF-AIXQDFFPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 987.17, ALogP 4.86, HBA 9, HBD 9, PSA 277.88, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(C)C
InChIKey: RVWZNRWHSOBHCH-KNTSQTEZSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 910.08, ALogP 3.78, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: SWBXYUQNJFSFPV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 497.02, ALogP 4.39, HBA 6, HBD 1, PSA 99.98, QED 0.39
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2SCCS2)cc1
InChIKey: HUJNWEJMPLYWRR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 662.78, ALogP 5.72, HBA 9, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCOC2)cc1
InChIKey: HSXNIXKCCIQHQC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 628.67, ALogP 4.95, HBA 8, HBD 1, PSA 112.29, QED 0.27
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCO2)cc1
InChIKey: DUUNHXVRQNGIPB-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 628.67, ALogP 5.09, HBA 8, HBD 1, PSA 112.29, QED 0.26
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3sccc32)CC1
InChIKey: MNBFSNRNYWIQOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 298.42, ALogP 3.13, HBA 5, HBD 1, PSA 30.87, QED 0.81
Compound (SMILES): CC(C)c1nc(C23CC4CC(CC(C4)C2)C3)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: JISLZXYQQLQPSC-GPCGPAKOSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 539.58, ALogP 5.89, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): CCc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: LIQFNGGAKXIUPT-XDHOZWIPSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 299.37, ALogP 4.03, HBA 4, HBD 0, PSA 40.05, QED 0.76
Compound (SMILES): CCCc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: JWMZFCYXYBWMLU-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 315.41, ALogP 4.28, HBA 4, HBD 1, PSA 39.72, QED 0.79
Compound (SMILES): O=C(NO)c1ccccc1S(=O)(=O)NCc1ccccc1
InChIKey: MNSCIDWEUDHWNR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: 50 percent inhibition of human Matrix metalloprotease-13 by the cleavage of fluorogenic peptide MCA-Pro-Leu-Gly-Leu-Dpa-ala-Arg-NH2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.34, ALogP 1.28, HBA 4, HBD 3, PSA 95.5, QED 0.57
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: SAMHJXLUWGORDQ-WJPOTQHYSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 463.49, ALogP 5.39, HBA 4, HBD 3, PSA 107.72, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCC(=O)O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: MAAGLNWCCDGAHA-RRQXNUCCSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 982.15, ALogP 4.01, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): COc1cc(CNc2ccc(C)cc2)cc(OC)c1OC.Cl
InChIKey: YNUQVPKYSQEUIO-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.36, ALogP 3.63, HBA 4, HBD 1, PSA 39.72, QED 0.88
Compound (SMILES): COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl
InChIKey: LPQHSPCKVORGKS-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 303.36, ALogP 3.33, HBA 5, HBD 1, PSA 48.95, QED 0.85
Compound (SMILES): CCOC(=O)N1CCN(c2cc(-c3ccccc3)nc3nc(C)ccc23)CC1
InChIKey: XNJLKQQDQSMCOC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 376.46, ALogP 3.88, HBA 5, HBD 0, PSA 58.56, QED 0.69
Compound (SMILES): Cc1ccc2c(NC3CCCCC3)cc(-c3ccccc3)nc2n1
InChIKey: NCXRGWNKMATFFY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 317.44, ALogP 5.35, HBA 3, HBD 1, PSA 37.81, QED 0.71
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC.CS(=O)(=O)O
InChIKey: HNDKQQSKDXJMDG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WTUKWAHKXMTYEJ-GEAHHQELSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 956.2, ALogP 5.94, HBA 7, HBD 8, PSA 227.69, QED 0.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: WXIDXBSXUCQMKX-KUIIPSLPSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 938.14, ALogP 4.56, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ALWPEEGNMHILML-VVKSDJSFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 939.12, ALogP 3.25, HBA 9, HBD 10, PSA 291.01, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: HTKJJFQSPQJMIW-NUFMZFPJSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 940.06, ALogP 2.99, HBA 9, HBD 10, PSA 302.29, QED 0.04
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: NKXZGLUBJIDNGG-BSUGJTRNSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against endothelin A receptor from rabbit renal vascular smooth muscles
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 880.1, ALogP 4.71, HBA 7, HBD 8, PSA 227.69, QED 0.05
Compound (SMILES): CC(C)c1nc(-c2cccc3c2OCO3)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Li+].[Li+]
InChIKey: ASDHNVRIKAOYQS-JQDLGSOUSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 84.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 525.47, ALogP 4.82, HBA 6, HBD 3, PSA 126.18, QED 0.3
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
InChIKey: XNJMHRSWZHLZOT-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 595.74, ALogP 4.34, HBA 5, HBD 4, PSA 116.76, QED 0.14
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)c1ccccc1
InChIKey: HBTAKNPQCLRELO-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 581.71, ALogP 4.47, HBA 5, HBD 4, PSA 116.76, QED 0.15
Compound (SMILES): CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc1ccc2ccccc2c1
InChIKey: FTHBGZBOQGQVLY-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 561.72, ALogP 4.14, HBA 5, HBD 4, PSA 116.76, QED 0.2
Compound (SMILES): CCC(C)C(NC(=O)CN1CCC(C(N)=O)(c2ccccc2)CC1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
InChIKey: DYQLFOSXHUWNAY-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 649.88, ALogP 3.07, HBA 6, HBD 5, PSA 153.86, QED 0.16
Compound (SMILES): CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)c1ccccc1
InChIKey: JDWOPYSSMYLNQM-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Binding affinity towards plasmepsin-2 in Plasmodium falciparum.
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 525.69, ALogP 3.6, HBA 5, HBD 4, PSA 116.76, QED 0.27
Compound (SMILES): CC(C)c1nc(C2CCCCC2)cc(-c2ccc(F)cc2)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: QCQLMZSHHXJTCO-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.51, ALogP 5.47, HBA 4, HBD 3, PSA 107.72, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: XUMJJSAQQCTKAO-SRYIDKSASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 924.11, ALogP 4.17, HBA 8, HBD 9, PSA 264.99, QED 0.05
Compound (SMILES): CC1C(=O)c2nc(CCCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: ZXMJCTOXFOTDFG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 351.79, ALogP 1.31, HBA 5, HBD 1, PSA 98.73, QED 0.83
Compound (SMILES): Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1/C=C/P(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WJRDHUUQUDNERI-VCALVUNSSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 497.5, ALogP 6.06, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1C#CP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: YCKIIMRIAGOHTF-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro for inhibition of rat HMG-CoA reductase.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 495.49, ALogP 5.4, HBA 4, HBD 3, PSA 107.72, QED 0.3
Compound (SMILES): CC1C(=O)c2nc(CCN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O
InChIKey: VKHZSLSHGTZYDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 337.77, ALogP 0.92, HBA 5, HBD 1, PSA 98.73, QED 0.83
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1F
InChIKey: DJAYGOBKVFNIEL-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 687.12, ALogP 7.02, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(Cl)ccc32)c1
InChIKey: PPOOJIQTAPLDLF-RSXGOPAZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 496.95, ALogP 3.7, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: BGGAKBUOKVKQCT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.1, ALogP 7.65, HBA 5, HBD 1, PSA 64.35, QED 0.21
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: ZSZOGGQZHMIOHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.07, ALogP 7.72, HBA 5, HBD 1, PSA 64.35, QED 0.23
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)cc(F)cc3F)c3ccccc32)n1
InChIKey: GDAGOGOXJLUVGB-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 83.6 nM (pChEMBL 7.079999923706055)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.34
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3cc(Cl)ccc32)cc1
InChIKey: AYPHLNYJPXDWTG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)c1c(CCC(O)Cc2ccc3ccccc3c2C(=O)NC(C)(C)C)ccc2ccccc12
InChIKey: LHQZYXZCDMXJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibitory activity against HIV PR using cell viability assay at a clear dose response
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 524.71, ALogP 6.59, HBA 3, HBD 3, PSA 78.43, QED 0.26
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccccc32)n1
InChIKey: FINMPMBYTTVLPJ-QPPBQGQZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 432.48, ALogP 2.44, HBA 6, HBD 2, PSA 104.65, QED 0.64
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccccn2)S1
InChIKey: DJOHEBROURTEMK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 563.72, ALogP 7.42, HBA 6, HBD 1, PSA 77.24, QED 0.2
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CC2CCCCC2)S1
InChIKey: RDSIBGPOQGMQJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 568.78, ALogP 8.55, HBA 5, HBD 1, PSA 64.35, QED 0.22
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3CCCc2ccccc2)S1
InChIKey: KYKOSZKYSJMRQR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 590.79, ALogP 8.61, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3ccc(Cl)cc32)c1
InChIKey: VGSKFGCGPLNHJZ-RSXGOPAZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 496.95, ALogP 3.7, HBA 6, HBD 2, PSA 97.33, QED 0.51
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)ccc3F)c3ccccc32)n1
InChIKey: ADOZPFPWNPYHGT-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)cc3F)c3ccccc32)n1
InChIKey: YCVDVWIZRUNCFR-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)n1
InChIKey: TWGYPFLCDZVWJV-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccc(F)cc3)c3ccccc32)n1
InChIKey: BKUCZUUARYQRPP-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cc(F)c(F)cc3F)c3ccccc32)n1
InChIKey: GEAANMFRDZRIIE-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 72.7 nM (pChEMBL 7.139999866485596)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3c(F)ccc(F)c3F)c3ccccc32)n1
InChIKey: NKONTEUZTOHVNH-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 562.55, ALogP 4.42, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): Cc1cccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)c1
InChIKey: LZMBWESXCWUQBJ-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 522.61, ALogP 4.31, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(Br)c3)c3ccccc32)n1
InChIKey: MNJJBWIQROUNDM-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 587.47, ALogP 4.77, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): COc1cc(OC)cc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(C)c3cc(OC)c(OC)cc32)c1
InChIKey: SIDYXJUOCRCIEO-IAPPQJPRSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 8030 nM (pChEMBL 5.090000152587891)
Descriptors: MW 522.55, ALogP 3.06, HBA 8, HBD 2, PSA 115.79, QED 0.44
Compound (SMILES): CC(C)CC(C/C=C1/CC(CO)(CN(O)C(=O)C(C)(C)C)OC1=O)CC(C)C
InChIKey: HNRHGOBQMVLKKU-NVMNQCDNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]-PDBU ligand from recombinant protein kinase C (baculovirus)
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 397.56, ALogP 3.95, HBA 5, HBD 2, PSA 87.07, QED 0.27
Compound (SMILES): C[S+]([O-])c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: ZZEZIZXQPFAXHQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 311.45, ALogP 3.71, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(F)c3)c3ccccc32)n1
InChIKey: SEXZWLMIBXVFQM-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 526.57, ALogP 4.14, HBA 6, HBD 2, PSA 104.65, QED 0.37
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3OC(F)(F)F)c3ccccc32)n1
InChIKey: KKGSEDUFHOPCFO-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3ccccc3C(F)(F)F)c3ccccc32)n1
InChIKey: QSPLUDJQEFUAHB-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)C(C2CCCCC2)NC(=O)CCN1
InChIKey: CNGULIMOMYJRBP-HSTJUUNISA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 505.02, ALogP 1.91, HBA 5, HBD 3, PSA 116.84, QED 0.54
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(F)c3F)c3ccccc32)n1
InChIKey: RQKVNFYBHIQIDV-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 544.56, ALogP 4.28, HBA 6, HBD 2, PSA 104.65, QED 0.36
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3ccc(F)c(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: FGGUYHAUIAJAKH-PPTMTGTBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 570.62, ALogP 4.46, HBA 7, HBD 2, PSA 113.88, QED 0.32
Compound (SMILES): COc1ccc(CN2C(=O)CN[C@](c3cc(C)cc(C)c3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: YQOHFDDJNGNMBZ-NDKRRWIDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 566.66, ALogP 4.63, HBA 7, HBD 2, PSA 113.88, QED 0.32
Compound (SMILES): CC1Cc2c(OCCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: URJZOGCWXGXYNF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 649.26, ALogP 8.39, HBA 7, HBD 1, PSA 81.51, QED 0.15
Compound (SMILES): CC1Cc2c(CCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: HBQPFEZZFCYPNX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 633.27, ALogP 8.55, HBA 6, HBD 1, PSA 72.28, QED 0.16
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(OC(F)(F)F)c3)c3ccccc32)n1
InChIKey: MZAAFBAXCKYSNN-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 592.57, ALogP 4.9, HBA 7, HBD 2, PSA 113.88, QED 0.3
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(C(F)(F)F)c3)c3ccccc32)n1
InChIKey: SQHUBOCKWBVIDO-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 576.58, ALogP 5.02, HBA 6, HBD 2, PSA 104.65, QED 0.32
Compound (SMILES): COc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: UORFYXWHQZJVIR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.11, ALogP 7.02, HBA 6, HBD 1, PSA 73.58, QED 0.24
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CC3CCCCC3)c3ccccc32)n1
InChIKey: YTNUBEUYCFIHBS-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 514.63, ALogP 4.39, HBA 6, HBD 2, PSA 104.65, QED 0.48
Compound (SMILES): O=C1COc2ccc(Cl)cc2CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C2CCCCC2)NC(=O)CCCCN1
InChIKey: SDVDEFWBLCBKCC-SQJMNOBHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 533.07, ALogP 2.69, HBA 5, HBD 3, PSA 116.84, QED 0.51
Compound (SMILES): COc1ccc(C2=NN(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)C(=O)CC2)cc1
InChIKey: KKUYLAMKFDIGAU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to endothelin B receptor of porcine kidney membranes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 563.63, ALogP 4.12, HBA 8, HBD 1, PSA 123.6, QED 0.44
Compound (SMILES): COc1ccc2c(c1)c(CC(C)N)cn2Cc1ccccc1
InChIKey: JUGLMKLPIZOAOC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]DOB as radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 294.4, ALogP 3.59, HBA 3, HBD 1, PSA 40.18, QED 0.78
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(S(C)(=O)=O)cc2)S1
InChIKey: FCNMXSHYAFVTJJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 640.83, ALogP 7.42, HBA 7, HBD 1, PSA 98.49, QED 0.17
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCC3CCCCC3)c3ccccc32)n1
InChIKey: ZMUVTNWMWOXWGB-MVSFAKPFSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 528.65, ALogP 4.78, HBA 6, HBD 2, PSA 104.65, QED 0.43
Compound (SMILES): CCCCc1ccc(COc2ccc3c4c2CC(C)Sc4c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)nc1
InChIKey: DNMJJTUXOLEAAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 577.19, ALogP 8.35, HBA 5, HBD 1, PSA 64.35, QED 0.19
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(Cc3cccc(Cl)c3)c3ccccc32)n1
InChIKey: GGEVZGHUELFPFK-OFSOJUDTSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 543.02, ALogP 4.66, HBA 6, HBD 2, PSA 104.65, QED 0.35
Compound (SMILES): O=C1Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2N1
InChIKey: GDDBSWQWOFNCSG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O
InChIKey: FWGBNMSZIJHEBQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 389.5, ALogP 4.19, HBA 4, HBD 0, PSA 49.58, QED 0.66
Compound (SMILES): O=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1
InChIKey: CTYSKGVFLJLGGX-BTJKTKAUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human erythrocytes
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 375.47, ALogP 4.17, HBA 4, HBD 1, PSA 58.37, QED 0.73
Compound (SMILES): O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)NCCCCCCOc2ccc(Cl)cc2CN1
InChIKey: AJEASRLDZKLAGW-DEOSSOPVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against human trypsin
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 544.48, ALogP 4.39, HBA 7, HBD 3, PSA 97.28, QED 0.44
Compound (SMILES): CC1Cc2c(SCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)Cc2nnn[nH]2)n3Cc2ccc(Cl)cc2)S1
InChIKey: BFCKURJEBJHCHO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 651.31, ALogP 9.06, HBA 7, HBD 1, PSA 72.28, QED 0.15
Compound (SMILES): CCCn1cc(CC(C)N)c2cc(OC)ccc21
InChIKey: DAGLCFOMYRIMJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor using [3H]-8-OH-DPAT as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 246.35, ALogP 2.95, HBA 3, HBD 1, PSA 40.18, QED 0.88
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCN(C)C)c3ccccc32)n1
InChIKey: ARRVINKHLMOECL-SQHAQQRYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 489.58, ALogP 2.37, HBA 7, HBD 2, PSA 107.89, QED 0.5
Compound (SMILES): Cc1cc(C)nc(O[C@H](C(=O)O)[C@@]2(c3ccccc3)NCC(=O)N(CCN3CCOCC3)c3ccccc32)n1
InChIKey: RUXNEULYFPIVIB-UHSQPCAPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 531.61, ALogP 2.14, HBA 8, HBD 2, PSA 117.12, QED 0.45
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2cc(CCC)ccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: RGUYQWOEKYEDNB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro ability to inhibit the binding of radioligand 125I[Sar1,IIe8]AII to AT2 receptor from rat midbrain
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 711.21, ALogP 7.84, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
InChIKey: FNGNUUQIAIQKKJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro inhibitory activity against angiotensin II rat midbrain AT2 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 669.12, ALogP 6.88, HBA 7, HBD 1, PSA 103.06, QED 0.17
Compound (SMILES): COC(=O)c1ccc(CN2C(=O)CN[C@](c3ccccc3)([C@H](Oc3nc(C)cc(C)n3)C(=O)O)c3ccccc32)cc1
InChIKey: MHZFPYMEACEGKL-NSJVFKKDSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]ET1 as radioligand
Measurement: IC50 = 70.3 nM (pChEMBL 7.150000095367432)
Descriptors: MW 566.61, ALogP 3.79, HBA 8, HBD 2, PSA 130.95, QED 0.31
Compound (SMILES): Clc1ccc(C2CN3CCCC3c3ccccc32)c(Cl)c1
InChIKey: INONMKPUSJMMRO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 318.25, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): FC(F)(F)c1ccc(C2CN3CCCC3c3ccccc32)cc1
InChIKey: GFAORPLVFWRVNE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): COc1ccc(OC[C@H]2CN(C)CC[C@@H]2c2ccccc2)cc1
InChIKey: OJSFTALXCYKKFQ-YLJYHZDGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Mus musculus
UniProt: O55192
Assay: Tested in vitro for norepinephrine (NE) neuronal uptake inhibition
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 311.43, ALogP 3.81, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CCC(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: XGUISSUADLAFHZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 biosynthesis in [Ca(2+)]-ionophore-activated human polymorphonuclear leukocytes
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 569.13, ALogP 8.04, HBA 5, HBD 1, PSA 64.35, QED 0.19