lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)ON)n2Cc1ccc(Cl)cc1
InChIKey: PGNZPYPCUITGPO-UHFFFAOYSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Inhibitory concentration against human prostaglandin E2 synthase (mPGES-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.11, ALogP 7.34, HBA 5, HBD 1, PSA 57.25, QED 0.28
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@]1(C)C2
InChIKey: BTMLDEFXAAGOSN-GVDBMIGSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 274.36, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2)CO3)c1F
InChIKey: UHWFKVBMPMUNLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 473.5, ALogP 3.51, HBA 7, HBD 1, PSA 88.48, QED 0.46
Compound (SMILES): COc1cccc(-c2c3n(c(=O)n(CC(N)c4ccccc4)c2=O)C(c2ccccc2F)CS3)c1Cl
InChIKey: CAFJXNPXZRSSIV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 524.02, ALogP 4.87, HBA 7, HBD 1, PSA 79.25, QED 0.36
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@]1(C)C2
InChIKey: NNYFCIAHEUYMFZ-GVDBMIGSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 308.81, ALogP 3.84, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@]1(C)C2
InChIKey: OQSPFWYBYACCQS-GVDBMIGSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 292.35, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(F)cc21
InChIKey: TXVNTTRQUFIPMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 179.24, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1cccc2ccccc12
InChIKey: KNPBWZXSKOFOJV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.51, ALogP 4.67, HBA 3, HBD 3, PSA 57.28, QED 0.41
Compound (SMILES): O=C(O/N=C/C=C/c1ccccc1)c1ccccc1
InChIKey: OEYZREXNWZYJNN-UVZCHINQSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 251.29, ALogP 3.54, HBA 3, HBD 0, PSA 38.66, QED 0.47
Compound (SMILES): O=C(O/N=C/c1ccco1)c1ccccc1
InChIKey: IPSQPHJQYANXBN-UKTHLTGXSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 215.21, ALogP 2.47, HBA 4, HBD 0, PSA 51.8, QED 0.45
Compound (SMILES): COc1ccc2c(CC(C)(C)NCC(O)COc3ccccc3C#N)c[nH]c2c1
InChIKey: HKTFLXRFWACSPB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 393.49, ALogP 3.4, HBA 5, HBD 3, PSA 90.3, QED 0.52
Compound (SMILES): CC(C)(Cc1c[nH]c2ccc(O)cc12)NCC(O)COc1ccccc1C#N
InChIKey: RLHZDXDBSDXXNX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.46, ALogP 3.1, HBA 5, HBD 4, PSA 101.3, QED 0.48
Compound (SMILES): CC1CNCCc2ccc(Br)cc21
InChIKey: KRBZRTWDEJCQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 240.14, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1)CS2)c1ccccc1
InChIKey: IVIDZBGALXXDPN-HMTLIYDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 459.55, ALogP 4.21, HBA 6, HBD 1, PSA 70.02, QED 0.45
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@]1(C)C2
InChIKey: FUYSWNHZVKBPMV-GVDBMIGSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro agonist activity for estrogen receptor alpha expressed in COS-1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 292.35, ALogP 3.33, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 229.24, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC(C)N[C@@H](C)C(O)COc1cccc2ccccc12
InChIKey: CILPUBLECPRREJ-KNVGNIICSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.38, ALogP 2.97, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): NC(Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)C(c1ccccc1F)CS2)c1ccccc1
InChIKey: WVAOLSBXBIROBU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity was determined against human gonadotropin-releasing hormone receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 477.54, ALogP 4.35, HBA 6, HBD 1, PSA 70.02, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1CNCCc2ccccc21
InChIKey: ZRPYKXHZFPGPRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 161.25, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: LMOVLKDQQHGBIH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 440.42, ALogP 2.47, HBA 4, HBD 4, PSA 96.58, QED 0.11
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cccc(Cl)c3Cl)CC2)CC1
InChIKey: IYJSUGZACNXSGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 459.46, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(O)cc1C#N
InChIKey: AMMJVFKSVGGOPS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 379.46, ALogP 3.1, HBA 5, HBD 4, PSA 101.3, QED 0.48
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COc1cc(C(F)(F)F)nn1-c1ccccc1
InChIKey: NEXLBFTVJDPPFX-WIIYFNMSSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 576.53, ALogP 4.07, HBA 8, HBD 3, PSA 148.85, QED 0.29
Compound (SMILES): O=C(c1ccc2[nH]ccc2c1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: MBZCWMPLIFTLGC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 470.44, ALogP 6.03, HBA 2, HBD 1, PSA 39.34, QED 0.51
Compound (SMILES): COC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: NIBJOLRGYNXOPG-QPPBQGQZSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 526.51, ALogP 5.97, HBA 4, HBD 0, PSA 45.67, QED 0.4
Compound (SMILES): O=C(c1cccc2cccnc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: XZFBUJIMEMZOAG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 482.45, ALogP 6.1, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CS(=O)(=O)N[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: VUAYHTLJMIUMTI-JIPXPUAJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 1002 nM (pChEMBL 6)
Descriptors: MW 575.56, ALogP 4.63, HBA 5, HBD 1, PSA 82.61, QED 0.46
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)N[C@@H]5C(=O)N[C@@H]5Oc5ccccc5)CCCCC4)cc3)cs2)CC1
InChIKey: UEDDBXBGISKEEX-LEAFIULHSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of cathepsin K
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 588.73, ALogP 3.01, HBA 8, HBD 3, PSA 115.9, QED 0.35
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Cl)cc3Cl)CC2)CC1
InChIKey: HYKZDHSSNYWLPQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.46, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Br)cc3)CC2)CC1
InChIKey: GYVMZRRXTBAOSI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 469.47, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): Cc1ccccc1NC(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: URNUCHUQGSEAQC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.45, ALogP 6.25, HBA 2, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(CCC(=O)O)cc1C#N
InChIKey: DDUGNLZACGZFIG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 435.52, ALogP 3.41, HBA 5, HBD 4, PSA 118.37, QED 0.37
Compound (SMILES): CCO[C@@H](Cc1ccc(OCc2ccc(COc3ccc(C[C@H](OCC)C(=O)O)cc3)cc2)cc1)C(=O)O
InChIKey: BYBPIVHGYNBROU-NSOVKSMOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 522.59, ALogP 4.91, HBA 6, HBD 2, PSA 111.52, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)Oc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: KHWDYYVSLQZJEZ-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.36, ALogP 1.3, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): C[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: GIMAFLOOKFRGCY-TZIWHRDSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 496.48, ALogP 6.35, HBA 3, HBD 0, PSA 36.44, QED 0.42
Compound (SMILES): O=C(O/N=C/c1ccc(F)c(F)c1)c1ccc(F)c(F)c1
InChIKey: XHRSIINUKXRZHH-FBCYGCLPSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 297.21, ALogP 3.43, HBA 3, HBD 0, PSA 38.66, QED 0.38
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cc(F)cc(F)c3)CC2)CC1
InChIKey: LQDMIPOAVWGTKP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 2255 nM (pChEMBL 5.650000095367432)
Descriptors: MW 426.55, ALogP 4.76, HBA 2, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CCc1ccccc1OCC(O)CNC(C)(C)Cc1cc2ccccc2[nH]1
InChIKey: JUPPMMQRNBXSGO-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.51, ALogP 4.08, HBA 3, HBD 3, PSA 57.28, QED 0.53
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3cccc(O)c3)c2c1C
InChIKey: HDUYYHXMLYTCAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 298.3, ALogP 2.27, HBA 7, HBD 2, PSA 88.75, QED 0.72
Compound (SMILES): CCc1cccc2cc(CC(O)CNC(C)(C)C)oc12
InChIKey: JDMZZUHAOHVQNK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 275.39, ALogP 3.29, HBA 3, HBD 2, PSA 45.4, QED 0.88
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Cl)cc3)CC2)CC1
InChIKey: LSQRQZWLLFOMJN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 425.02, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1cc(Cl)ccc1Cl)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: PSGIDBYTPHXZKT-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 437.25, ALogP 3.06, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cc(Cl)ccc3Cl)CC2)CC1
InChIKey: XXFFTNXHIBHWRD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 459.46, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Nc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)CC2)c1
InChIKey: VTSQOKIAZAEEBJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 446.42, ALogP 5.13, HBA 3, HBD 1, PSA 49.57, QED 0.66
Compound (SMILES): CC(C)(Cc1csc2ccccc12)NCC(O)COc1ccccc1C#N
InChIKey: ASDMJRBFLBNVOI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 380.51, ALogP 4.12, HBA 5, HBD 2, PSA 65.28, QED 0.62
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccc(Oc2ccccc2)cc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: XOYMMUDYVOUBBI-ZYZRXSCRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 460.46, ALogP 3.55, HBA 6, HBD 3, PSA 131.03, QED 0.47
Compound (SMILES): CCCc1c(C(=O)NCCCN2CCCC2)cn2ncnc(Nc3ccc(C)c(O)c3)c12
InChIKey: QPCXQWNIDDYFMZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 436.56, ALogP 3.66, HBA 7, HBD 3, PSA 94.79, QED 0.44
Compound (SMILES): COc1ccc2c(OCC(O)CNC(C)C)cccc2c1
InChIKey: NYMXVBIZRYJLOY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 289.38, ALogP 2.59, HBA 4, HBD 2, PSA 50.72, QED 0.82
Compound (SMILES): COCCc1ccc(OCC(O)CNC(C)(C)CSc2ccccc2C)cc1
InChIKey: ZSJYLHFTWWCDJB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 403.59, ALogP 4.08, HBA 5, HBD 2, PSA 50.72, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccccc2F)cc1
InChIKey: RZZMXYDKPZINQM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.46, ALogP 1.92, HBA 4, HBD 4, PSA 96.58, QED 0.27
Compound (SMILES): CC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: ARYIMOASXQFMAS-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 510.51, ALogP 6.74, HBA 3, HBD 0, PSA 36.44, QED 0.38
Compound (SMILES): O=C(O/N=C/c1cccs1)c1ccccc1
InChIKey: VRGHYBJYCUKCSY-UKTHLTGXSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: In vitro inhibitory activity against human lipoprotein-associated phospholipase A2
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 231.28, ALogP 2.94, HBA 4, HBD 0, PSA 38.66, QED 0.46
Compound (SMILES): CCOC(=O)CCc1ccc(OCC(O)CNC(C)(C)Cc2c[nH]c3ccccc23)c(C#N)c1
InChIKey: YMRMWLPAJQLDLN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 463.58, ALogP 3.89, HBA 6, HBD 3, PSA 107.37, QED 0.35
Compound (SMILES): Nc1ccc(C(=O)N2CCC(N3CCC(Cc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1
InChIKey: WFUNGSLTFAAGKM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 446.42, ALogP 5.13, HBA 3, HBD 1, PSA 49.57, QED 0.66
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C(=O)NCCCN4CCCC4)c(C(C)C)c23)cc1O
InChIKey: DXNBMSYVEGVRON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 436.56, ALogP 3.83, HBA 7, HBD 3, PSA 94.79, QED 0.46
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Cl)cc3F)CC2)CC1
InChIKey: ZIHKJSNQUZDFRX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 443.01, ALogP 5.28, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: OTRJGARPBIJRKG-JIPXPUAJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 512.48, ALogP 5.73, HBA 4, HBD 0, PSA 45.67, QED 0.44
Compound (SMILES): C=C[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: HDRXESCDVUCCBX-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 508.49, ALogP 6.51, HBA 3, HBD 0, PSA 36.44, QED 0.37
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(F)cc3)CC2)CC1
InChIKey: KHXJXFWUMHULPM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 408.56, ALogP 4.62, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1ccccc1C(=O)c1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(C(C)C)cc12
InChIKey: CPNZVQJZKVIEOE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human microsomal PGES1 in cell-free system assessed as inhibition of conversion of PGH2 to PGE2 by HPLC assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 502.05, ALogP 7.66, HBA 3, HBD 1, PSA 59.3, QED 0.25
Compound (SMILES): COCCCNC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C
InChIKey: JDAIVEQWIJZUDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 369.43, ALogP 2.56, HBA 7, HBD 3, PSA 100.78, QED 0.55
Compound (SMILES): O=C(c1nccc2ccccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: VSBDCHHRACGZFL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.45, ALogP 6.1, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CC(=O)N[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: RGNTWXUHBNURAO-SKCUWOTOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 539.51, ALogP 5.22, HBA 4, HBD 1, PSA 65.54, QED 0.48
Compound (SMILES): O=C(c1cnnc2ccccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: INRDXFLYZZTPAF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 483.44, ALogP 5.5, HBA 4, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cc(Cl)cc(Cl)c3)CC2)CC1
InChIKey: DFMBOSJDTBSFPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 938 nM (pChEMBL 6.03000020980835)
Descriptors: MW 459.46, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(F)c3)CC2)CC1
InChIKey: AOPIAXYQYXZZMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.01, ALogP 5.28, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): COc1ccc(CC2CCN(C3CCN(C(=O)Cc4ccccc4C)CC3)CC2)cc1
InChIKey: OZIPSESMEGJVGY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 420.6, ALogP 4.49, HBA 3, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2ccccc2)cc1)C(=O)O
InChIKey: MFQIQMISMHBYLM-BBXQBHCASA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.44, ALogP 4.1, HBA 3, HBD 1, PSA 55.76, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: HHMHYJUQPUDTRB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 454.53, ALogP 0.75, HBA 7, HBD 5, PSA 168.15, QED 0.12
Compound (SMILES): O=C(c1cnc2ccccc2c1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: WPWOBIYXOOJNTH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 482.45, ALogP 6.1, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CF)C2)CC1
InChIKey: FVAOVJNENUJPIS-NFBKMPQASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 514.47, ALogP 6.3, HBA 3, HBD 0, PSA 36.44, QED 0.4
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JIVMLAUZOHRZPP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 482.45, ALogP 6.1, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): CCO[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: BCTREWRHSJQVCU-SKCUWOTOSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 526.51, ALogP 6.12, HBA 4, HBD 0, PSA 45.67, QED 0.39
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C(=O)NCCCn4nccn4)c(C)c23)cc1O
InChIKey: QYBBUCLKBDKNPC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.45, ALogP 2.21, HBA 9, HBD 3, PSA 122.26, QED 0.4
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: GDVQQVKRPIBZGQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 459.46, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cccc(Cl)c3)CC2)CC1
InChIKey: QENRRRMNQOTYRO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 425.02, ALogP 5.14, HBA 2, HBD 0, PSA 23.55, QED 0.66
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)COC(=O)c1c(Cl)cccc1Cl
InChIKey: PGNBRVWENKDFOU-LFABVHOISA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 539.37, ALogP 3.95, HBA 7, HBD 3, PSA 148.1, QED 0.36
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: NGGMBNXWWMYHCB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.44, ALogP 6.03, HBA 2, HBD 1, PSA 39.34, QED 0.51
Compound (SMILES): Cc1ccccc1CC(=O)N1CCC(N2CCC(Cc3cc(F)cc(Cl)c3)CC2)CC1
InChIKey: CJVAFNHVSYHRHI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 443.01, ALogP 5.28, HBA 2, HBD 0, PSA 23.55, QED 0.63
Compound (SMILES): O=C(c1ccnc2ccccc12)N1CCC(N2CCC(Cc3ccc(Cl)c(Cl)c3)CC2)CC1
InChIKey: JHWMHYPVQFVHIT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 482.45, ALogP 6.1, HBA 3, HBD 0, PSA 36.44, QED 0.45
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(NC(=O)OCCCn4nccn4)c(C(C)C)c23)cc1O
InChIKey: YGRWMURRXTWGDG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 450.5, ALogP 3.84, HBA 10, HBD 3, PSA 131.49, QED 0.35
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccc(F)cc1C#N
InChIKey: HFZBDIJYVLVBMR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 381.45, ALogP 3.53, HBA 4, HBD 3, PSA 81.07, QED 0.56
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4nccnc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: IMCGOKASJNONCI-NIYFSFCBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 513.47, ALogP 5.12, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: WTCKOYJTECTUQR-TUNNFDKTSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.54, ALogP 4.83, HBA 2, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): CCNC(=O)NC[C@@H]1C[C@H]1c1c(Cl)ccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: PYZDDNCOVWNABU-XUVXKRRUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 426.99, ALogP 5.48, HBA 2, HBD 2, PSA 50.36, QED 0.52
Compound (SMILES): CC(=O)NC[C@@H]1CN(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: YXKQDJSENLLDCP-RCZVLFRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 553.53, ALogP 5.46, HBA 4, HBD 1, PSA 65.54, QED 0.44
Compound (SMILES): CC(C)(Cc1cc2ccccc2[nH]1)NCC(O)COc1ccc(S(C)(=O)=O)cc1
InChIKey: KLZCESWDBAOIQR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 416.54, ALogP 2.92, HBA 5, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): NN(NC(=S)NCCc1ccc(S(N)(=O)=O)cc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: UVBRNWRRLAZDRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.43, ALogP 1.33, HBA 5, HBD 4, PSA 113.48, QED 0.13
Compound (SMILES): CCCc1c(C(=O)OCC)cn2ncnc(Nc3ccc(C)c(O)c3)c12
InChIKey: LPNBNAQAHDDXSW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 354.41, ALogP 3.62, HBA 7, HBD 2, PSA 88.75, QED 0.66
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cccnc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: AXAAKILJQSGHDI-CJFMBICVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 513.47, ALogP 5.12, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): Cc1cc(OCC(O)CNC(C)(C)Cc2cc3ccccc3[nH]2)ccc1S(C)(=O)=O
InChIKey: HGRAUZKBPSNHBQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.57, ALogP 3.23, HBA 5, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O
InChIKey: XUFXOAAUWZOOIT-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 645.61, ALogP -8.56, HBA 19, HBD 14, PSA 321.17, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of FAAH
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): O=C(CNC1CCCCC1)N1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIKey: LQWWFRBJXMXIFE-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 375.43, ALogP 2.5, HBA 5, HBD 2, PSA 107.82, QED 0.61
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3cnc4ccccc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: PWPDGEOZCXYNKM-NIYFSFCBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 513.47, ALogP 5.12, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): CC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: UKEQYEOJOXOZPK-OAQYLSRUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.49, ALogP 4.47, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): CC(C)(Cc1cc2ccccc2[nH]1)NCC(O)COc1ccccc1S(C)(=O)=O
InChIKey: OLEWYPKIRFKTOD-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 416.54, ALogP 2.92, HBA 5, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): CO[C@@H]1CN(C2CCN(C(=O)c3cnnc4ccccc34)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIKey: GQAKZLNWAKJYFP-NIYFSFCBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro binding affinity against C-C chemokine receptor type 3 expressing in rat Y3 cell line
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 513.47, ALogP 5.12, HBA 5, HBD 0, PSA 58.56, QED 0.47
Compound (SMILES): CN(C)CC/N=C(/S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: HZOQBKGMAFMVBA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 330.48, ALogP 0.31, HBA 4, HBD 3, PSA 87.79, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)[C@@H](OC(=O)Nc1ccccc1)C1CCCCC1)C(=O)CF
InChIKey: SJASOLMZHYYZOW-PKHIMPSTSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.43, ALogP 2.68, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): CCOC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1OCC
InChIKey: KBNYAHIDLSFPOR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 356.38, ALogP 3.06, HBA 8, HBD 2, PSA 97.98, QED 0.66
Compound (SMILES): CCO[C@@H](Cc1ccc(O/C=C\Oc2ccc(C[C@@H](OCC)C(=O)O)cc2)cc1)C(=O)O
InChIKey: GWEHUZRNACUMAA-KJJQFQSISA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effective concentration for human peroxisome proliferator-activated receptor gamma
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 444.48, ALogP 3.68, HBA 6, HBD 2, PSA 111.52, QED 0.42
Compound (SMILES): CCO[C@@H](Cc1ccc(OC/C=C/c2ccccc2)cc1)C(=O)O
InChIKey: XPIWMJMYFHUGRW-AIADIJKESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.39, ALogP 3.81, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): COC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C
InChIKey: DWVFNSMCXULVNR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 312.33, ALogP 2.58, HBA 7, HBD 2, PSA 88.75, QED 0.72
Compound (SMILES): CCc1ccc(Nc2ncnn3cc(C(=O)OC)c(C)c23)cc1O
InChIKey: LPLSWXDUFUFZMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibitory concentration against Vascular endothelial growth factor receptor 2
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.36, ALogP 2.84, HBA 7, HBD 2, PSA 88.75, QED 0.72
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VBXNGPWYJLXTGE-NUHJPDEHSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 354.33, ALogP 0.8, HBA 5, HBD 3, PSA 121.8, QED 0.6
Compound (SMILES): CC(C)[C@H](OC(=O)NCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: HHLLRNKKQMHULY-VYIIXAMBSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against human caspase-3
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.39, ALogP 1.44, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): CCC(=O)NCCCc1cccc2c1C[C@@H](CCCCc1ccccc1)O2
InChIKey: HGVWVYPMCQEETQ-OAQYLSRUSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against Melatonin receptor type 1A stably expressed in NIH3T3 cells using 2-[125I]iodomelatonin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 365.52, ALogP 4.86, HBA 2, HBD 1, PSA 38.33, QED 0.61