lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(Cl)cc2C(=O)N(CCO)C(C)(C)c2ccccc2)CCCC1
InChIKey: NNOAGIUJEAGRGK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 649.27, ALogP 6.4, HBA 5, HBD 3, PSA 101.31, QED 0.18
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C(C)(C)C2CCOCC2)CCCC1
InChIKey: VPXDKZOIMQMIRC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 636.87, ALogP 5.33, HBA 6, HBD 3, PSA 110.54, QED 0.24
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3c2ncn3Cc2ccccc2)CC1
InChIKey: CXYKHLAUAZCSIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439, ALogP 4.84, HBA 4, HBD 1, PSA 50.16, QED 0.57
Compound (SMILES): Cc1cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: ACOIUSQYQHOULG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 483.55, ALogP 2.81, HBA 8, HBD 1, PSA 116.59, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: JOMYVHLVFSXJJQ-BJKOEGOMSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 766.94, ALogP 6.63, HBA 6, HBD 4, PSA 142.7, QED 0.05
Compound (SMILES): CC1CC2N=C(Nc3ccccc3)OC2C(O)C1O
InChIKey: XFYOCYKXBFLOSI-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 262.31, ALogP 0.98, HBA 5, HBD 3, PSA 74.08, QED 0.71
Compound (SMILES): CCCCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: IALOGXKCZVTGFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 362.91, ALogP 3.85, HBA 3, HBD 2, PSA 61.02, QED 0.74
Compound (SMILES): CCc1c(-c2ccccc2)nc(C(C)C)c(COP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: NXWJFWZOTHOVLF-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 515.52, ALogP 5.78, HBA 5, HBD 3, PSA 116.95, QED 0.28
Compound (SMILES): CS(=O)(=O)NCCN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: NOTWSLMYRHSVGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 413.93, ALogP 1.21, HBA 5, HBD 3, PSA 107.19, QED 0.63
Compound (SMILES): Clc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
InChIKey: DIZMZUBIKNELNT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 3A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R1M7
Assay: Compound was tested in vitro for inhibition of NMDA response at cloned NR1A/2A receptor expressed in Xenopus oocytes
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 327.86, ALogP 3.76, HBA 2, HBD 1, PSA 31.92, QED 0.87
Compound (SMILES): COc1ccc(C2(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)CCN(C(=O)c3ccccc3)C2)cc1OC
InChIKey: IYGHJULMISLCJX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 674.82, ALogP 7.01, HBA 7, HBD 0, PSA 76.9, QED 0.14
Compound (SMILES): CCCCC(=O)c1ccc(F)cc1
InChIKey: HBJRRAMFTUDWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity of compound towards rodent 5-hydroxytryptamine 7 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 180.22, ALogP 3.2, HBA 1, HBD 0, PSA 17.07, QED 0.65
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2ccc(F)cc2)c1
InChIKey: CKSYIUHRYUDSQE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 467.97, ALogP 5.14, HBA 4, HBD 1, PSA 54.46, QED 0.5
Compound (SMILES): Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: MYMXDIMTTAYBBP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 464.01, ALogP 5.31, HBA 4, HBD 1, PSA 54.46, QED 0.49
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)C(F)(F)F)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: QCRZVRDNUAFXCL-SVTGUICBSA-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 978.08, ALogP 4.71, HBA 8, HBD 9, PSA 264.99, QED 0.04
Compound (SMILES): N#Cc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: GTHTVLJAXOPDRK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 1552 nM (pChEMBL 5.809999942779541)
Descriptors: MW 474.99, ALogP 4.87, HBA 5, HBD 1, PSA 78.25, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1
InChIKey: ZOIZYBDPHGXTNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: CVUVHSMJDWAULJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 465, ALogP 4.59, HBA 5, HBD 2, PSA 80.48, QED 0.48
Compound (SMILES): C#CCNc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: DFRHCKHXGKQVLI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 297.34, ALogP -0.14, HBA 5, HBD 3, PSA 98.74, QED 0.39
Compound (SMILES): CCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC)[C@@H](C)CC)C(c1ccccc1)c1ccccc1
InChIKey: ASPXCZHJJMKYNZ-LCHPGPOGSA-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 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](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: UFEOKDZSHDFLTG-SVTGUICBSA-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 882.07, ALogP 3.99, HBA 8, HBD 9, PSA 261.91, QED 0.05
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC(=O)c1ccccc1
InChIKey: XUEBJBQXDRSDKK-AWCRTANDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 586.69, ALogP 3.17, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CNC=O
InChIKey: YJUXQBSMFQSDMN-HJOGWXRNSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 510.59, ALogP 1.48, HBA 6, HBD 4, PSA 142.7, QED 0.27
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: JWRXFEVWAHBSDU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 483.55, ALogP 2.67, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): CC(C)CN1CCC(CNC(=O)c2cc(Cl)cc3[nH]cnc23)CC1
InChIKey: GJOQATQYBJWPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 348.88, ALogP 3.31, HBA 3, HBD 2, PSA 61.02, QED 0.87
Compound (SMILES): COC(=O)c1cc(-c2ccc(F)cc2C)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: ZYOMYWVFVUGIMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 459.3, ALogP 6.26, HBA 3, HBD 1, PSA 58.64, QED 0.47
Compound (SMILES): O=S(=O)(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1CCN1CCC(Oc2ccc(Cl)cc2)CC1
InChIKey: QEGMGDYIJDZJCI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its binding affinity for human cloned 5-hydroxytryptamine 1A receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 488.05, ALogP 4.91, HBA 4, HBD 1, PSA 65.64, QED 0.51
Compound (SMILES): COC(=O)c1cc(-c2cccc(F)c2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: GVBFFXLPWQQTCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 445.28, ALogP 5.95, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1COP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: LIKXACWRPGRYSJ-FAVHNTAZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 487.46, ALogP 4.96, HBA 5, HBD 3, PSA 116.95, QED 0.35
Compound (SMILES): CC(=O)N[C@@H](C)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: RGORAYVOQFUNIL-YCYYUTJKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: In vitro activation of mouse recombinant Melanocortin-1 receptor.
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 619.73, ALogP -0.53, HBA 6, HBD 8, PSA 239.68, QED 0.06
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1
InChIKey: RGFJPHVCLXSEHE-FTXQFJRESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to mouse cerebral cortex cholecystokinin type B receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): Cc1c(-c2ccccc2)nc(C2CC2)c(COP(=O)([O-])C[C@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+].[Na+]
InChIKey: LPHSWAYPJJTQQQ-GHVWMZMZSA-L
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: The compound was tested in vitro for inhibition of rat hepatic HMG-CoA reductase.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.48, ALogP 5.28, HBA 5, HBD 3, PSA 116.95, QED 0.33
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)F
InChIKey: UVLRFDMRDPQRSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Binding affinity towards Cannabinoid receptor 1 was determined using [3H]-CP- cannabinoid as radioligand with mouse brain membrane
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 252.4, ALogP 4.21, HBA 2, HBD 0, PSA 34.14, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)c(F)c1
InChIKey: NTALBUCSLDVCKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 399.27, ALogP 2.81, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): COc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: UNHPOJGJLQUPNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 480.01, ALogP 5.01, HBA 5, HBD 1, PSA 63.69, QED 0.47
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NCCC(=O)NO)cc1
InChIKey: LXSYXSGOVAASBA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 312.35, ALogP 0.26, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Cl)c(OCCc2cccc(Cl)c2)c1
InChIKey: XKBUEUQVUBZXMJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 1931 nM (pChEMBL 5.710000038146973)
Descriptors: MW 484.43, ALogP 5.66, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: JVGQJMMFSMFJTR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 395.31, ALogP 2.35, HBA 3, HBD 3, PSA 101.29, QED 0.42
Compound (SMILES): CC(=O)N(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VFLICFNWWNJPDG-GSDHBNRESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 538.65, ALogP 2.22, HBA 6, HBD 3, PSA 133.91, QED 0.32
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)c2ccc(OCCNC)cc2)cc1
InChIKey: QCHHXEMLMRDLDA-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.54, ALogP 1.55, HBA 7, HBD 3, PSA 117.2, QED 0.2
Compound (SMILES): Cc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: MQSPGQTTXPUUKH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 5.86 nM (pChEMBL 8.229999542236328)
Descriptors: MW 306.45, ALogP 4.5, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2Cl)cc1
InChIKey: ZTECLPHQQJZLLA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 493.01, ALogP 4.92, HBA 5, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1NC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIKey: VTPKYFJBRYSVHP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): COC(=O)c1cc(-c2ccccc2F)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: CKHXIJJHJJBNBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 445.28, ALogP 5.95, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CNC(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: SLGNYFFUQQDDSO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 324.38, ALogP 3.58, HBA 3, HBD 2, PSA 63.5, QED 0.75
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: KXAHJMMPIMPUFG-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity for human cloned 5-hydroxytryptamine 7 receptor in HEK 293 using [3H]5-CT as a radioligand
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 375.54, ALogP 3.44, HBA 3, HBD 1, PSA 56.41, QED 0.87
Compound (SMILES): CC1CCN(CC[C@@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 7 receptor was determined in HEK293 cells using [3H]5-CT as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc3ccccc23)CC1
InChIKey: VCFMMDVFGUQTHR-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor (human cloned receptor) in HEK293 cells using [3H]8-OH-DPAT as radioligand;
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 386.56, ALogP 4.11, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGIQAXFVGVVAML-QHYQKCGXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1397.61
Compound (SMILES): CC1CC(NCCc2ccccc2)C(O)C(O)C1O
InChIKey: AYJDCDFTVZFKTB-UHFFFAOYSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: Inhibition of bovine kidney alpha-L-fucosidase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 265.35, ALogP 0.31, HBA 4, HBD 4, PSA 72.72, QED 0.63
Compound (SMILES): Cc1ccc2c(N(C)C)cc(-c3ccccc3)nc2n1
InChIKey: KZPJKIKUNOEASM-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 263.34, ALogP 3.67, HBA 3, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): Cc1ccc2c(N)cc(-c3ccccc3)nc2n1
InChIKey: ZUQJILBTGSLROV-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 235.29, ALogP 3.19, HBA 3, HBD 1, PSA 51.8, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: PHCSWNWZZWWTIS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.34, ALogP 2.39, HBA 3, HBD 3, PSA 101.29, QED 0.4
Compound (SMILES): C=CCC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: XMTSESOIXWPAFE-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 3.51 nM (pChEMBL 8.460000038146973)
Descriptors: MW 349.43, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.62
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)CCC(=O)NO)cc1
InChIKey: RWOPWLLDIYQNCW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 326.37, ALogP 0.6, HBA 5, HBD 2, PSA 95.94, QED 0.43
Compound (SMILES): COc1ccc2oc(-c3ccccc3)c(CCNC(=O)c3ccco3)c2c1
InChIKey: WKKASSWEJNZSOP-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 361.4, ALogP 4.67, HBA 4, HBD 1, PSA 64.61, QED 0.54
Compound (SMILES): CN(CC(=O)NO)S(=O)(=O)c1ccc(CCC#N)cc1
InChIKey: XQJGASWZRFSCKP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotein 1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.34, ALogP 0.27, HBA 5, HBD 2, PSA 110.5, QED 0.58
Compound (SMILES): CCc1ccc2oc(Cc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: TXELAJXDVSAMDC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 321.42, ALogP 4.26, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: IOSBUNBTXXXMFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.28, ALogP 2.67, HBA 3, HBD 3, PSA 101.29, QED 0.43
Compound (SMILES): CC#CCSc1ccc(S(=O)(=O)N(C)CC(=O)NO)cc1
InChIKey: RLUGMDBAWBLDJQ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 328.42, ALogP 0.93, HBA 5, HBD 2, PSA 86.71, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)N2N=C(c3ccc(Cl)cc3)CCC2=O)cc1
InChIKey: PVWVCMKAQWLCMB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 568.05, ALogP 4.77, HBA 7, HBD 1, PSA 114.37, QED 0.44
Compound (SMILES): COC(=O)CN(CCc1ccccn1)C(=O)[C@@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: GANDKBBMNPEIOI-FOMAITRXSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 572.71, ALogP 4.66, HBA 6, HBD 2, PSA 113.62, QED 0.34
Compound (SMILES): COC(=O)CCCCCCN(CCc1ccccc1)C(=O)[C@](C)(Cc1c[nH]c2ccccc12)NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2
InChIKey: RWBAPMMYVOUVGM-IQAVXMJJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 = 6320 nM (pChEMBL 5.199999809265137)
Descriptors: MW 641.85, ALogP 7.21, HBA 5, HBD 2, PSA 100.73, QED 0.13
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: PJSIDKBGHZEVKT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 322.45, ALogP 4.2, HBA 3, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): Clc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: QSHYUCHOHNOYKS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 1.04 nM (pChEMBL 8.979999542236328)
Descriptors: MW 326.87, ALogP 4.85, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): C1=C(c2ccc3ccccc3c2)CCN(CCCCc2ccncc2)C1
InChIKey: UFKFJODSTRHACQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 3.07 nM (pChEMBL 8.510000228881836)
Descriptors: MW 342.49, ALogP 5.35, HBA 2, HBD 0, PSA 16.13, QED 0.56
Compound (SMILES): CCCCCCCCCCCCC/C=C1/C(=O)OCC1(O)COC(C)=O
InChIKey: QPFLDCDVYVXFIK-CYVLTUHYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.51, ALogP 4.46, HBA 5, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CNC(=O)NCCc1c(Cc2ccccc2)oc2ccc(OC)cc12
InChIKey: PKNOILZDEOADOM-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 338.41, ALogP 3.5, HBA 3, HBD 2, PSA 63.5, QED 0.72
Compound (SMILES): C/C=C/C(=O)NCCc1c(-c2ccccc2)oc2ccc(OC)cc12
InChIKey: LTFBHJRCRFWNSK-XVNBXDOJSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 1.01 nM (pChEMBL 9)
Descriptors: MW 335.4, ALogP 4.34, HBA 3, HBD 1, PSA 51.47, QED 0.68
Compound (SMILES): N#Cc1ccc(-c2cc(/C=C3/CN4CCC3CC4)on2)cc1
InChIKey: NTGDQLIFBAUKTF-SXGWCWSVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: The compound was tested for its binding affinity against nicotinic receptor in synaptic membrane fractions from rat cerebral cortices.
Measurement: IC50 = 803 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.35, ALogP 3.32, HBA 4, HBD 0, PSA 53.06, QED 0.85
Compound (SMILES): CCCCN1CCC(COC(=O)c2cccc3[nH]cnc23)CC1
InChIKey: OPNZHRLMVKTDOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 315.42, ALogP 3.23, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FZAFSNWWCNPHRX-HGVOWOLNSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1383.63
Compound (SMILES): COc1ccc(-c2cc(C)c(=O)n(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)n2)cc1
InChIKey: MHAKHVHFULNPPB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 575.64, ALogP 4.17, HBA 9, HBD 1, PSA 125.82, QED 0.33
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1
InChIKey: JHVGMVBCFXYAFS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 292.43, ALogP 4.19, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCc1ccc2oc(Cc3cccc(OC)c3)c(CCNC(C)=O)c2c1
InChIKey: XAAPVWYAMTXQIO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 351.45, ALogP 4.27, HBA 3, HBD 1, PSA 51.47, QED 0.69
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c(Cl)c1Cl
InChIKey: WRHORTRJSBLTFQ-XNTDXEJSSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 493.41, ALogP 6.05, HBA 5, HBD 2, PSA 92.42, QED 0.34
Compound (SMILES): C1=C(c2c[nH]c3ccccc23)CCN(CCCCc2ccncc2)C1
InChIKey: WOVOLFXUPUQCAS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 331.46, ALogP 4.67, HBA 2, HBD 1, PSA 31.92, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CC[S+](C)[O-]
InChIKey: CVUWTYBKPDSCBG-QVOWHDOCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.69, ALogP 2.51, HBA 6, HBD 3, PSA 136.66, QED 0.23
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(Br)cc2)c1
InChIKey: KREFHLJLUUEHNH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 512.42, ALogP 5.25, HBA 4, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): CCCCCCCCCCCCCC(=O)OCC1(CO)COC(=O)C1
InChIKey: PJKNPLLWULZSPV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [H-20]phorbol12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 9810 nM (pChEMBL 5.010000228881836)
Descriptors: MW 356.5, ALogP 4.16, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)NC(=O)C(c2ccc3c(c2)OCO3)n2nc3c(cc2=O)CCC3)cc1
InChIKey: BWKIMMGYUTXUFD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.56, ALogP 2.68, HBA 8, HBD 1, PSA 116.59, QED 0.56
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: UNDABRONVPLTMQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 503.54, ALogP 3.04, HBA 8, HBD 1, PSA 116.59, QED 0.43
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: HQJLENNQWLKHGX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.33, ALogP 2.14, HBA 8, HBD 1, PSA 116.59, QED 0.56
Compound (SMILES): CCCCN1CCC(CNC(=O)c2ccc(N)c3[nH]cnc23)CC1
InChIKey: KBDQHAYPKLRVNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 329.45, ALogP 2.39, HBA 4, HBD 3, PSA 87.04, QED 0.71
Compound (SMILES): CCCCN1CCC(CNC(=O)c2cc(Br)c(N)c3[nH]cnc23)CC1
InChIKey: MDRFCDJAUGHEHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: In vitro binding affinity to 5-hydroxytryptamine 4 receptor in rat striatum membrane
Measurement: Ki = 27.8 nM (pChEMBL 7.559999942779541)
Descriptors: MW 408.34, ALogP 3.15, HBA 4, HBD 3, PSA 87.04, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KJZSGRRPBCFQJM-MXNVPNEBSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Affinity to nociceptin receptors on mouse forebrain membranes by [3H]NC-NH2 displacement.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 925.11, ALogP -4.89, HBA 13, HBD 14, PSA 395.49, QED 0.02
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CNCc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YPOPDNQNZXUNDG-IKNVADTJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Binding affinity towards Orphanin FQ receptor on mouse forebrain membranes was determined using [3H]-NC-NH2 as radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 939.09, ALogP -5.14, HBA 13, HBD 14, PSA 398.57, QED 0.02
Compound (SMILES): Cc1ccc(=O)n(C(C(=O)NS(=O)(=O)c2ccc(C(C)C)cc2)c2ccc3c(c2)OCO3)n1
InChIKey: LUQZWCBOERIKEO-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 469.52, ALogP 2.5, HBA 8, HBD 1, PSA 116.59, QED 0.59
Compound (SMILES): COC(=O)c1cc(-c2ccccc2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIKey: OHNWAUSLBMNJIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 427.29, ALogP 5.81, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): Fc1ccc(C2=CCN(CCCCc3ccncc3)CC2)cc1
InChIKey: MQHLBMYDUSNRHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in guinea pig brain preparation was estimated using [3H]3-PPP as radioligand
Measurement: Ki = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 310.42, ALogP 4.33, HBA 2, HBD 0, PSA 16.13, QED 0.74
Compound (SMILES): CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)c2ccccc12
InChIKey: FDCUUQDMGDDHFO-XMHGGMMESA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Tested for inhibition of [125I]- AII specific binding to rat mesenteric arteries, expressed as IC50
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 474.58, ALogP 5.9, HBA 5, HBD 2, PSA 92.42, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(=O)n(C(C(=O)NS(=O)(=O)c3ccc(C(C)C)cc3)c3ccc4c(c3)OCO4)n2)cc1
InChIKey: WPLXHOWMDQLPHA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Inhibition of specific binding of [125I]ET1 (endothelin 1) to the endothelin A receptor of rat aorta membranes
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 561.62, ALogP 3.87, HBA 9, HBD 1, PSA 125.82, QED 0.34
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCCCCCC(=O)O)CCc1ccccc1
InChIKey: LCZWBOYQSYOKKY-PKJDDLNKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: In vitro inhibition of [125I]- Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 627.83, ALogP 7.13, HBA 4, HBD 3, PSA 111.73, QED 0.16
Compound (SMILES): CC(=O)Nc1ccc(COc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: ABUNJKGQVMIKAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.55, ALogP 4.4, HBA 5, HBD 2, PSA 83.56, QED 0.5
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(Br)c(OCCc2ccc(Cl)cc2Cl)c1
InChIKey: ADLCQQQYJWNTLY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 563.32, ALogP 6.42, HBA 4, HBD 1, PSA 54.46, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)CCC#N
InChIKey: GHRLSHKXNQUFND-SDHOMARFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Binding affinity against HRV-14 3C protease.
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 506.6, ALogP 3.04, HBA 6, HBD 3, PSA 137.39, QED 0.34
Compound (SMILES): COc1ccc2oc(CCCc3ccccc3)c(CCNC(C)=O)c2c1
InChIKey: IBRMDHSJAGGJPI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 351.45, ALogP 4.3, HBA 3, HBD 1, PSA 51.47, QED 0.66
Compound (SMILES): COc1ccc2oc(CC3CCCCC3)c(CCNC(C)=O)c2c1
InChIKey: MYGLZDVPQSWXNY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity on human melatonin receptor type 1A stably transfected in human embryonic kidney (HEK 293) using 2-[125I]iodomelatonin as radioligand.
Measurement: Ki = 66.4 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.44, ALogP 4.24, HBA 3, HBD 1, PSA 51.47, QED 0.86
Compound (SMILES): O=C(NCC1CCN(c2ccncc2)CC1)c1ccc(F)c(OCCc2ccc(F)cc2)c1
InChIKey: PQLDYDZUMUCCQC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 451.52, ALogP 4.63, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCO)C(C)(C)c2ccc(O)cc2)CCCC1
InChIKey: UNWFMMQOIDKTHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 644.85, ALogP 5.76, HBA 6, HBD 4, PSA 121.54, QED 0.17
Compound (SMILES): CCC1(N(CCO)C(=O)c2ccccc2CCC(O)Cc2ccc(C)cc2C(=O)N(CCC(O)CO)C(C)(C)c2ccccc2)CCCC1
InChIKey: FTSVRSRPVCKWHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 672.91, ALogP 5.81, HBA 6, HBD 4, PSA 121.54, QED 0.14
Compound (SMILES): CCN(C(=O)c1ccccc1CC(O)CCc1ccccc1C(=O)N(CCO)C1(CC)CCCC1)C(C)(C)c1ccccc1
InChIKey: NDRULGXLEDZQGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-1 protease
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 598.83, ALogP 6.78, HBA 4, HBD 2, PSA 81.08, QED 0.21
Compound (SMILES): COc1cccc2c(CCN(C)C)c[nH]c12
InChIKey: GCEZYLSUTMYNRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 218.3, ALogP 2.28, HBA 2, HBD 1, PSA 28.26, QED 0.85
Compound (SMILES): Nc1ccc(CCOc2cc(C(=O)NCC3CCN(c4ccncc4)CC3)ccc2F)cc1
InChIKey: USYBQIBCQASYJA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against human Coagulation factor X
Measurement: Ki = 1554 nM (pChEMBL 5.809999942779541)
Descriptors: MW 448.54, ALogP 4.07, HBA 5, HBD 2, PSA 80.48, QED 0.51
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)NC(CSCc2cccnc2)C(=O)NO)cc1
InChIKey: XDSILIXRMZXTNX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of tumor necrosis factor-alpha converting enzyme
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.53, ALogP 1.57, HBA 7, HBD 3, PSA 117.62, QED 0.29
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WEZHNXWSYUPWKY-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 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 465.5, ALogP 4.96, HBA 4, HBD 3, PSA 107.72, QED 0.45
Compound (SMILES): COc1ccc(S(=O)(=O)n2ccc3ccc(Br)cc32)cc1N1CCNCC1
InChIKey: IAXDNLOYHAJESK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 450.36, ALogP 3.06, HBA 6, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CC1C(=O)c2nc(CCCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O
InChIKey: YOIZQXAGEQWQCJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at adenosine A1 receptor.
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 393.45, ALogP 2.16, HBA 5, HBD 1, PSA 98.73, QED 0.79
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: VDVBIWAOTHDDFP-ZJDFYXDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition constant for the displacement of specific binding of [125I][D-Lys6]-GnRH (Kd=177 pM) bound to rat pituitary membranes
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 928.15, ALogP 2.64, HBA 8, HBD 11, PSA 307.88, QED 0.02
Compound (SMILES): Cc1cc(F)ccc1-c1cc(-c2ccccc2)nc(C(C)C)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: WKCKPPSMOVTRIM-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 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.52, ALogP 5.64, HBA 4, HBD 3, PSA 107.72, QED 0.31
Compound (SMILES): Cc1nc(-c2ccccc2)c(C)c(-c2ccc(F)cc2)c1CCP(=O)([O-])C[C@H](O)CC(=O)[O-].[Na+].[Na+]
InChIKey: GSUOAUFDBRSPPL-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 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 471.47, ALogP 4.82, HBA 4, HBD 3, PSA 107.72, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCNCC3)cc(-c3ccccc3)nc2n1
InChIKey: ZVMUIZUYPSGHHR-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 304.4, ALogP 3.01, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): COc1ccc(N(C)S(C)(=O)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: GZLOIBNBDUHEFY-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 403.55, ALogP 2.67, HBA 5, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): CCOc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: WMJHLUPXBDYNAF-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 315.37, ALogP 3.86, HBA 5, HBD 0, PSA 49.28, QED 0.73
Compound (SMILES): COc1ccc(/N=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: OLLQPFXQODPYCB-WOJGMQOQSA-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 301.34, ALogP 3.47, HBA 5, HBD 0, PSA 49.28, QED 0.77