lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCOc1c(NC(=O)N(O)C2CCCCC2)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: QCHIKUDBAALGIC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 558.67, ALogP 6.66, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)CC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: APPWRAFBZLNNIZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.25
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2nnn(-c3ccc(C4CCCCC4)cc3)n2)cc1
InChIKey: VZUNCTCGDYWBLP-AREMUKBSSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 531.64, ALogP 4.35, HBA 7, HBD 2, PSA 127.07, QED 0.33
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(CC)C(=O)N(O)CC)c1OCCC
InChIKey: BWUAWUAJDLYDIQ-DNQXCXABSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 560.69, ALogP 6.54, HBA 8, HBD 1, PSA 99.16, QED 0.21
Compound (SMILES): CN(C1=C(c2ccccc2)C(=O)NC1=O)c1ccccc1
InChIKey: RYLUURFDWDEDKU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 2613 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.31, ALogP 2.19, HBA 3, HBD 1, PSA 49.41, QED 0.88
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LIOGBRNAEJMZBU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 298.73, ALogP 4.1, HBA 2, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): C/C(C#Cc1ccc(Cl)c(Cl)c1)=C\CO/N=C1\CN2CCC1C2
InChIKey: VTEJZMXBJRKXDX-YWSKEXGGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.26, ALogP 4, HBA 3, HBD 0, PSA 24.83, QED 0.47
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: YXILDSPXTJTSFQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.78, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: RQHFYLDVMMJFGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 518.61, ALogP 5.73, HBA 8, HBD 2, PSA 107.95, QED 0.29
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): CCCOc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(N(CC)C(=O)N(O)CCC)c1OCCC
InChIKey: JRMOIFXCHWTXHO-JWQCQUIFSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: In vitro affinity for human PAF receptor on platelet membranes using [3H]PAF displacement.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 574.72, ALogP 6.93, HBA 8, HBD 1, PSA 99.16, QED 0.18
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(CC(O)CO)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: RJMUYANIARJTKU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 473.53, ALogP 1.65, HBA 8, HBD 2, PSA 114.85, QED 0.59
Compound (SMILES): CCCOc1c(NC(=O)N(O)CCC)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: VKDCKILJFAYCHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 518.61, ALogP 5.74, HBA 8, HBD 2, PSA 107.95, QED 0.27
Compound (SMILES): CCCC[N+]12CCCC(C1)C(NC(=O)c1cc(Cl)c(N)cc1OC)CC2.[Br-]
InChIKey: VNIOAECTXWCUPL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Tested for its agonist potency against the 5-hydroxytryptamine 4 receptor located in the rat esophageal tunica muscularis mucosae
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.94, ALogP 3.46, HBA 3, HBD 2, PSA 64.35, QED 0.59
Compound (SMILES): CCCOc1ccc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: LAVFRHVGDMNZAT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.34, ALogP 7.51, HBA 2, HBD 1, PSA 37.91, QED 0.35
Compound (SMILES): C[S+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: MHSKRZAFVKHGJT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.46, ALogP 5.29, HBA 2, HBD 1, PSA 51.74, QED 0.49
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCC3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UUCRTNYYUCNASU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 336.87, ALogP 6.44, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity against glucagon receptor
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(F)cc2)=N1
InChIKey: QTACMYONLNKRHY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 470.96, ALogP 4.25, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](N)CO)cc1
InChIKey: SPWCOUHLAQVNDQ-JTQLQIEISA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of plasminogen activator urokinase.
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 293.33, ALogP -1.98, HBA 5, HBD 6, PSA 154.32, QED 0.25
Compound (SMILES): Cc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@H](Cc4ccccc4)C(=O)O)cc3)n2)cc1
InChIKey: LIECXDHTIYQPFE-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 463.52, ALogP 2.61, HBA 7, HBD 2, PSA 127.07, QED 0.41
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCN1CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C1)=C2.[Br-]
InChIKey: IEPSBHWCXUBKQV-OVJNTVOKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 627.8, ALogP 4.64, HBA 7, HBD 2, PSA 83.63, QED 0.24
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCN1CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C1)=C2.[Br-]
InChIKey: FBLPXVOEIDKLAU-OBCVCYLYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 655.86, ALogP 5.42, HBA 7, HBD 2, PSA 83.63, QED 0.19
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: LHTMZOJLNGMCKG-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 441.53, ALogP 3.13, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C/C(C#Cc1ccc(Cl)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: WIEJREPGMVWDKC-XNSDCXBGSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 314.82, ALogP 3.35, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SNRKJXLQZIPUCF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 521.86, ALogP 5.41, HBA 4, HBD 1, PSA 74.13, QED 0.37
Compound (SMILES): C/N=C(\NC(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: SUVOSQNAWGJSJD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 451.36, ALogP 5.21, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: UPCAIRKRFXQRRM-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 396.47, ALogP 2.75, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: GIBUMTYNNVDCKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 466.99, ALogP 4.42, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Br
InChIKey: DDTMUTKMKASPPN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 528.67, ALogP 6.39, HBA 4, HBD 1, PSA 50.16, QED 0.43
Compound (SMILES): N=C(N)c1cccc(-c2[nH]c(O)nc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: YZNNVFVHNZKXQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 476.52, ALogP 2.63, HBA 6, HBD 6, PSA 188.04, QED 0.18
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cccc(Cl)c1
InChIKey: OBJPHIOAHHIJPG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 333.17, ALogP 3.47, HBA 3, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1cccc(Cl)c1
InChIKey: WCAYCTGIGMRVKS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.73, ALogP 2.82, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cc2ccccc2)cc1
InChIKey: DVIJGAWVVKJCSM-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434.52, ALogP 3.73, HBA 3, HBD 3, PSA 99.26, QED 0.39
Compound (SMILES): CCCCCCNCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
InChIKey: AIXQKCZCROQOJJ-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 325.41, ALogP 0.66, HBA 6, HBD 3, PSA 96.35, QED 0.61
Compound (SMILES): C/C(C#Cc1ccc(C)cc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: XUFIACFPXOFBTM-SMFDUERQSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 294.4, ALogP 3, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): CCNCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
InChIKey: OAKRHZSLVOXPCP-UHFFFAOYSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27158
Assay: Competitive inhibition against rat cytoplasmic Thymidine kinase
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 269.3, ALogP -0.9, HBA 6, HBD 3, PSA 96.35, QED 0.66
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): Oc1ccc(CCN2CCC(CCCn3c(COc4ccccc4)nc4c(OCCCN5CCCCC5)cccc43)CC2)cc1
InChIKey: UUXHLEFTSLQVCX-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Ability to displace [125I]-peptide YY binding to cloned human Neuropeptide Y receptor type 1 expressed in AV-12 cells
Measurement: Ki = 0.313 nM (pChEMBL 9.5)
Descriptors: MW 610.84, ALogP 7.31, HBA 7, HBD 1, PSA 62.99, QED 0.14
Compound (SMILES): O=C(NO)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QFYHJFQVDPPYCL-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 435.51, ALogP 3.23, HBA 4, HBD 4, PSA 111.29, QED 0.26
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
InChIKey: ZYFGPOVGVCHWKW-CQSZACIVSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 320.37, ALogP 1.08, HBA 4, HBD 3, PSA 95.5, QED 0.55
Compound (SMILES): N#Cc1ccc2cc1Oc1ccc(C(=O)NC3C4CC5CC(C4)CC3C5)c(c1)CN1CCN(CC1=O)Cc1cncn1C2
InChIKey: YOSWFXLZVOUMIC-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human Geranylgeranyl transferase type I incorporation of [3H]GGPP into biotinylated peptide corresponding to the C-terminus of human Ki-Ras.
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 576.7, ALogP 4.31, HBA 7, HBD 1, PSA 103.49, QED 0.49
Compound (SMILES): Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1.O=C(O)C(F)(F)F
InChIKey: ADVUGYIPARDEJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 475.53, ALogP 3.5, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): N=C(N)c1cccc(-n2nnnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: GHGSVSGSARKTIK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 462.5, ALogP 1.51, HBA 8, HBD 4, PSA 182.73, QED 0.25
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O
InChIKey: PABOXSDDWFGULW-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human glutathione reductase
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 456.63, ALogP 5.06, HBA 5, HBD 2, PSA 86.71, QED 0.36
Compound (SMILES): CCCN1CCc2c(Cl)ccc3c2C(CCC3)C1
InChIKey: BRAVFVMHIOBALC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 263.81, ALogP 4.03, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1ccc(Cl)c(C(=O)O)c1
InChIKey: ACBZAFIQJQQSBY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 377.18, ALogP 3.17, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCCCC(=O)c2ccccc2O)CC1
InChIKey: GWSVWAFZLGWAGM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 368.48, ALogP 3.58, HBA 5, HBD 1, PSA 53.01, QED 0.57
Compound (SMILES): CC(N)c1cccc2c1Cc1ccccc1-2
InChIKey: VNOQCQYAGYILFN-UHFFFAOYSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: In vitro inhibition of compound towards phenylethanolamine N-methyltransferase(PNMT) isolated from bovine adrenal glands
Measurement: Ki = 4140 nM (pChEMBL 5.380000114440918)
Descriptors: MW 209.29, ALogP 3.28, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCOC(=O)c1c2cccccc-2c2c(OCC)oc(=O)c(C#N)c12
InChIKey: DFYSBOCNWBIFDR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory activity against 15-lipoxygenase was determined obtained from soya bean
Measurement: IC50 = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 337.33, ALogP 3.34, HBA 6, HBD 0, PSA 89.53, QED 0.68
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: JBYHBQIDTNHWJF-FQEVSTJZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.45, ALogP 3.33, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DAGYTGGBYWXSKA-JOCHJYFZSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 420.49, ALogP 3.81, HBA 3, HBD 3, PSA 99.26, QED 0.42
Compound (SMILES): N=C(N)c1cccc(-c2ocnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: KXQAXFHBXYOEDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.5, ALogP 3.19, HBA 6, HBD 4, PSA 165.16, QED 0.25
Compound (SMILES): Cn1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(-c2cccc(C(=N)N)c2)n1.O=C(O)C(F)(F)F
InChIKey: HPGXTAJCHMDIDB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 474.55, ALogP 2.94, HBA 6, HBD 4, PSA 156.95, QED 0.25
Compound (SMILES): O=C(N[C@H](Cc1ccccc1)C(=O)NO)c1ccc(-c2ccccc2)cc1
InChIKey: ISEJBTOGHVVSRR-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 360.41, ALogP 3.2, HBA 3, HBD 3, PSA 78.43, QED 0.47
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JCVQIVPQLBSAML-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 470.96, ALogP 4.25, HBA 4, HBD 1, PSA 74.13, QED 0.46
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccccc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: OQJBKNJQDYHFTO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 452.97, ALogP 4.11, HBA 4, HBD 1, PSA 74.13, QED 0.48
Compound (SMILES): Cc1nc(-c2cccc(C(=N)N)c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)s1.O=C(O)C(F)(F)F
InChIKey: MJPRHOCGAAJSMO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 491.6, ALogP 3.97, HBA 6, HBD 4, PSA 152.02, QED 0.24
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2ccccc2C1=O
InChIKey: MNXRSQQNTIAYRK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Concentration required for inhibition of Trypanothione reductase (TcTR) from Trypanosoma cruzi in the presence of 50 uM TS2 as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 440.63, ALogP 5.35, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): CN1CCc2ccc(Cl)c3c2C(CCC3)C1
InChIKey: JMKKCTPTLYGDIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN1CCc2c(Cl)ccc3c2[C@H](CCC3)C1
InChIKey: KELNXILYABMXFF-LLVKDONJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat cerebral cortical membrane using [3H]-8-OH-DPAT as radioligand.
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 235.76, ALogP 3.25, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](CCCCCCCCCCN1CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C1)=C2.[Br-]
InChIKey: QAMUMNIFAYGMCP-PQXBOIAPSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 683.91, ALogP 6.2, HBA 7, HBD 2, PSA 83.63, QED 0.15
Compound (SMILES): COc1cccc(C2=C(Nc3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=O)c1
InChIKey: CKNBSSMNQGLXEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 372.76, ALogP 2.53, HBA 5, HBD 3, PSA 104.73, QED 0.7
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: BSKCTGNOCNZALG-MWCICDNOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 923.99, ALogP -2.27, HBA 13, HBD 11, PSA 373.45, QED 0.03
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: BUDHMAUWMKEVIH-XSDIEEQYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of Stat3 (Signal transduction and activator of transcription 3) dimerization measured by EMSAs (Electrophoretic mobility shift assay)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 658.67, ALogP -1.33, HBA 9, HBD 7, PSA 260.55, QED 0.1
Compound (SMILES): CCCOc1c(NC(=O)N(O)C(C)(C)C)cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc1OC
InChIKey: HZDGIIPDZBKNTD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 532.63, ALogP 6.12, HBA 8, HBD 2, PSA 107.95, QED 0.28
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(O)cc1
InChIKey: LMAWZMCTVCMTPC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 445.35, ALogP 4.99, HBA 5, HBD 2, PSA 70.39, QED 0.59
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIKey: CVNOMJHDXNVXRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.93, ALogP 4.64, HBA 5, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): CSc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PYBSFQAXDAATMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 360.46, ALogP 6.27, HBA 2, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): COc1ccc(C2=C(Nc3cc(Cl)c(O)c(Cl)c3)C(=O)NC2=O)cc1
InChIKey: PLKSEXHMPNQHEY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 379.2, ALogP 3.19, HBA 5, HBD 3, PSA 87.66, QED 0.56
Compound (SMILES): COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CCN(CCCCCCCCCCN1CC[C@@]34C=C[C@H](OC)C[C@@H]3Oc3c(OC)ccc(c34)C1)C2
InChIKey: XTXRFZVMWNLBLL-PHNUAKPJSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 698.94, ALogP 7.23, HBA 8, HBD 1, PSA 72.86, QED 0.16
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccccc1Cl)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YHEFFMMBNKEYRJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 75.4 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MCYVKBDOPICHID-ZZIIXHQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 501.44, ALogP 5.1, HBA 3, HBD 0, PSA 65.34, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: MQHGACGPMGUHSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 347.51, ALogP 4.48, HBA 3, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): Fc1ccc(-c2cc[nH]c2-c2ccncc2)cc1
InChIKey: RRGXAHXPWSPEEU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 160.32 nM (pChEMBL 6.789999961853027)
Descriptors: MW 238.26, ALogP 3.88, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C/C(C#Cc1cccs1)=C/CO/N=C1/CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-FZYISYSWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): O=C1NC(=O)C(c2ccc(Cl)cc2)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: UABQVGRYOFOCJO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration was determined against human glycogen synthase kinase-3 alpha
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboximidotryptamine ([3H]-5-CT) from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: WOSIIVLLLDDXJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Ability to displace the radioligand [3H]5-carboximidotryptamine ([3H]-5-CT) from cloned human 5-hydroxytryptamine 7 receptor expressed in COS-7 cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.98, ALogP 5.83, HBA 2, HBD 1, PSA 32.34, QED 0.6
Compound (SMILES): CN(C)/C(=N\S(=O)(=O)c1ccc(F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: HCJDEWFWSLGINJ-ZZIIXHQDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 484.98, ALogP 4.59, HBA 3, HBD 0, PSA 65.34, QED 0.4
Compound (SMILES): CN1CCC=C2c3nc(N)sc3CCC21
InChIKey: XFJSSDHKIXXJLM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 221.33, ALogP 1.76, HBA 4, HBD 1, PSA 42.15, QED 0.73
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccc2)CC1)c1ccccc1O
InChIKey: LKLABFZLXIKXEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 352.48, ALogP 3.96, HBA 4, HBD 1, PSA 43.78, QED 0.58
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccccc2[N+](=O)[O-])s1
InChIKey: ZMQMSFHTPLCGRT-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.54, ALogP 3.51, HBA 6, HBD 3, PSA 142.4, QED 0.2
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C#Cc2ccc([N+](=O)[O-])cc2)s1
InChIKey: DIYSOYKZARVATO-OAQYLSRUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 495.54, ALogP 3.51, HBA 6, HBD 3, PSA 142.4, QED 0.2
Compound (SMILES): C/C(C#Cc1cccs1)=C\CO/N=C1\CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-GCKKDZAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): C/N=C(\NS(=O)(=O)c1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NMOHILMYXVQGHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 520.96, ALogP 5.13, HBA 4, HBD 1, PSA 74.13, QED 0.38
Compound (SMILES): C/N=C(\NS(=O)(=O)c1cccc(Cl)c1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: JXUCAZVXNNKWLS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 487.41, ALogP 4.76, HBA 4, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: HAEIZFMEOGTXJF-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 371.46, ALogP 2.78, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccccc2F)cc1
InChIKey: IWXIADMDALJGIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 408.48, ALogP 4.13, HBA 5, HBD 1, PSA 59.39, QED 0.69
Compound (SMILES): CCC1(C)CCc2cc3c(C(F)(F)F)cc(=O)n(C)c3cc2N1C
InChIKey: JZZWLDBKEAHJDU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 338.37, ALogP 4.11, HBA 3, HBD 0, PSA 25.24, QED 0.78
Compound (SMILES): CN1c2cc3c(cc2CCC1(C)C)c(C(F)(F)F)cc(=O)n3C
InChIKey: MRXBSJZWWYDSFJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonistic activity against human androgen receptor (hAR) in co-transfected CV-1 cells.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.35, ALogP 3.72, HBA 3, HBD 0, PSA 25.24, QED 0.74
Compound (SMILES): O=C(CCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1O
InChIKey: DCUQGGIBGKLOAM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 420.48, ALogP 4.98, HBA 4, HBD 1, PSA 43.78, QED 0.48
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: INTQROPTEPGCAB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.77, ALogP 5.63, HBA 4, HBD 1, PSA 50.16, QED 0.56
Compound (SMILES): O=C(CCCCCN1CCN(c2ccccn2)CC1)c1ccccc1O
InChIKey: MZZKPCVBDUNXJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 353.47, ALogP 3.35, HBA 5, HBD 1, PSA 56.67, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc2c(c1)OCO2
InChIKey: GFSVCXRIOLVTMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 473.36, ALogP 5.01, HBA 6, HBD 1, PSA 68.62, QED 0.58
Compound (SMILES): COC(=O)C(=O)[C@@H](NC(=O)C1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1)C(C)C
InChIKey: KLAWLTHVLZKWLZ-RMKCDROESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Tested for rate of substrate hydrolysis in the presence of human neutrophil elastase
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 720.2, ALogP 0.96, HBA 10, HBD 4, PSA 214.22, QED 0.17
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NCCN3CCCC3CCN)nn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: ZBKKACISZLMNHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.47, ALogP 4.71, HBA 6, HBD 2, PSA 85.41, QED 0.43
Compound (SMILES): O=C(CCCCCN1CCN(C2CCCCC2)CC1)c1ccccc1O
InChIKey: KQYLEVUJMZFNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 358.53, ALogP 4.09, HBA 4, HBD 1, PSA 43.78, QED 0.56
Compound (SMILES): COc1ccc(-c2c(F)c(C(=O)NN3CCCCC3)nn2-c2ccccc2Cl)cc1
InChIKey: REKRGVZBVHCWOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 428.9, ALogP 4.47, HBA 5, HBD 1, PSA 59.39, QED 0.65
Compound (SMILES): C/C(C#Cc1cccs1)=C/CO/N=C1\CN2CCC1C2
InChIKey: LRFVMXXZMDZDJC-RLUAEEPSSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 286.4, ALogP 2.75, HBA 4, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): COc1ccc(C#C/C(C)=C\CO/N=C2/CN3CCC2C3)cc1OC
InChIKey: IXFZALYIIGAARV-WKAHCCPBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 340.42, ALogP 2.71, HBA 5, HBD 0, PSA 43.29, QED 0.47
Compound (SMILES): C/C(C#Cc1ccccc1)=C/CO/N=C1/CN2CCC1C2
InChIKey: FYVBKGRFGASYCS-QNNPSDNZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonistic efficacy in human m1 muscarinic receptor expressed with the marker gene beta-galactosidase in NIH 3T3 cells.
Measurement: ED50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 280.37, ALogP 2.69, HBA 3, HBD 0, PSA 24.83, QED 0.48
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3[nH]2)CC1)c1ccccc1O
InChIKey: XTVUWQYVAXTENN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.5, ALogP 3.83, HBA 5, HBD 2, PSA 72.46, QED 0.45
Compound (SMILES): O=C(CCCCCN1CCN(c2nc3ccccc3o2)CC1)c1ccccc1O
InChIKey: IJRJELSAFPXXEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to the rat 5-hydroxytryptamine 7 receptor
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): CCCCN(O)C(=O)Nc1cc(C2CCC(c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OCCC
InChIKey: TWOSZZZGHRJMJC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of 5-lipoxygenase in RBL-2H3 (Rat basophilic leukemia) cells.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 532.63, ALogP 6.13, HBA 8, HBD 2, PSA 107.95, QED 0.23
Compound (SMILES): C1=C(c2ccccc2)CCC(N2CCN(c3ccccn3)CC2)C1
InChIKey: MBOHGQXYZVXXQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 319.45, ALogP 3.84, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: FGYWYFYJBJBYQH-HSZRJFAPSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (Matrix metalloprotease-9)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.5, ALogP 3.07, HBA 4, HBD 2, PSA 92.7, QED 0.56
Compound (SMILES): C1=C(c2cccs2)CCC(CCN2CCN(c3ccccn3)CC2)C1
InChIKey: AAFWZBAPCZZXNP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 353.54, ALogP 4.54, HBA 4, HBD 0, PSA 19.37, QED 0.79
Compound (SMILES): N=C(N)c1cccc(-n2ccnc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: IDEWSENZDBNOAO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 460.52, ALogP 2.72, HBA 6, HBD 4, PSA 156.95, QED 0.26
Compound (SMILES): N=C(N)c1cccc(-c2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: JKWAJCKGEDJGID-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity towards human Serine protease FXa
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 470.55, ALogP 4.2, HBA 4, HBD 4, PSA 139.13, QED 0.25
Compound (SMILES): C1=C(c2cccs2)CCC(CN2CCN(c3ccccn3)CC2)C1
InChIKey: QFAVGTOUBHVISF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 339.51, ALogP 4.15, HBA 4, HBD 0, PSA 19.37, QED 0.83
Compound (SMILES): C1=C(c2ccccn2)CCC(N2CCN(c3ccccn3)CC2)C1
InChIKey: MCTSZRVXVCAAHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal Dopamine receptor D2
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 320.44, ALogP 3.23, HBA 4, HBD 0, PSA 32.26, QED 0.87
Compound (SMILES): COc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccccc2OC)cc1
InChIKey: PPRQKLCYUXVQBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity was determined by using a competition assay with [125 I]- AM251 against rat cannabinoid receptor 1
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 420.51, ALogP 4, HBA 6, HBD 1, PSA 68.62, QED 0.65