lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIKey: DMQFSUSPFZOSOL-UIOOFZCWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 533.69, ALogP 4.75, HBA 6, HBD 2, PSA 97.39, QED 0.35
Compound (SMILES): C=CCN[C@@H]1CCc2cccc(OC)c2[C@@H]1CC=C
InChIKey: AHJAFUBWGNVAPG-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 257.38, ALogP 3.45, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCOC(=O)C(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: NKALZLUTATYBLL-HMCKCBAOSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 576.72, ALogP 4.51, HBA 7, HBD 2, PSA 110.8, QED 0.26
Compound (SMILES): CCCCCCCCCC[C@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3C(=O)O[C@@H](C)[C@@H]3O)O2)O1
InChIKey: FTTBSOBXDJECAA-SLOXALGKSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 624.94, ALogP 7.94, HBA 7, HBD 3, PSA 105.45, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccncc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C
InChIKey: JIMHQYPASLNACB-GOTSBHOMSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 499.68, ALogP 4.55, HBA 6, HBD 2, PSA 97.39, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N(C)Cc3ccc(CN(C)S(=O)(=O)Cc4ccc5[nH]cc(CCN(C)C)c5c4)cc3)cc12
InChIKey: GICSJGBGXBQUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity was determined towards cloned human 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT radioligand
Measurement: Ki = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 692.95, ALogP 4.78, HBA 6, HBD 2, PSA 112.82, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3nc2C1=O)C(=O)O
InChIKey: BDRKJDRHTIDJDK-DSITVLBTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 573.65, ALogP 2.15, HBA 7, HBD 4, PSA 157.8, QED 0.23
Compound (SMILES): Nc1nc(Cl)cc(NCc2ccccc2)n1
InChIKey: GXNJAZPAQIPYMJ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Compound was tested for its inhibitory activity against Bacillus subtilis DNA topoisomerase III using DNA Polymerase assay
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 234.69, ALogP 2.32, HBA 4, HBD 2, PSA 63.83, QED 0.8
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NC(C)c1ccccc1
InChIKey: UAZHKINNICKCCP-WSMRJJHLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 515.61, ALogP 4.16, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): O=c1oc(-c2ccccc2Br)nc2ccccc12
InChIKey: RYRROGBSEYPKTN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 302.13, ALogP 3.62, HBA 3, HBD 0, PSA 43.1, QED 0.69
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIKey: MISCAJYFZRNJLO-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.52, ALogP 4.26, HBA 6, HBD 1, PSA 83.39, QED 0.43
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc([S+]([O-])c2ccccc2C)c(C(F)(F)F)c1
InChIKey: KDQKORHECAGQMU-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Binding affinity against recombinant thymidylate synthase in Escherichia coli
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.55, ALogP 5.78, HBA 5, HBD 1, PSA 72.31, QED 0.26
Compound (SMILES): C=CCN[C@@H]1CCc2ccccc2[C@@H]1CC=C
InChIKey: JONSUOPOTLJXPM-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 227.35, ALogP 3.44, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): C=CCN[C@@H]1CCc2ccccc2[C@H]1CC=C
InChIKey: JONSUOPOTLJXPM-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 227.35, ALogP 3.44, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): Cc1cccc2nc(-c3ccccc3I)oc(=O)c12
InChIKey: MJJFGDJSYAJYQD-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of C1r serine protease
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.15, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ncnc3c2nnn3CCc2ccccc2)c1
InChIKey: BZKYXXHXXFNVIV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 330.4, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ncnc3c2nnn3CCc2ccccc2)cc1
InChIKey: RSMJDESZVZQGCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 330.4, ALogP 3.52, HBA 6, HBD 1, PSA 68.52, QED 0.61
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(C)C
InChIKey: DNRXXMOUCSOHMJ-IACUBPJLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibitory activity against influenza A sialidase (Aichi)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 355.44, ALogP 0.47, HBA 5, HBD 3, PSA 121.96, QED 0.58
Compound (SMILES): C=CC[C@@H]1c2c(cccc2OC)CC[C@H]1NCCC
InChIKey: HKUCUKPHAGKGSJ-LSDHHAIUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 259.39, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): C=CC[C@H]1c2c(cccc2OC)CC[C@H]1NCCC
InChIKey: HKUCUKPHAGKGSJ-HUUCEWRRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 259.39, ALogP 3.67, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCCN(C)[C@@H]1CCc2cccc(OC)c2[C@@H]1CO
InChIKey: SFPZAJAZMRPINA-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.38, ALogP 2.43, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccc(OC)cc3cc2C1=O)C(=O)O
InChIKey: RKPZBJWTTSNTOI-PKTNWEFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CCCN[C@@H]1CCc2cccc(O)c2[C@@H]1CCC
InChIKey: UKUSJXLXAWCDDW-ZIAGYGMSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 247.38, ALogP 3.59, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): C=CC[C@@H]1c2ccccc2CC[C@H]1NCCC
InChIKey: BZQXDYYMAHDTFU-HZPDHXFCSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3c(OC)c2C1=O)C(=O)O
InChIKey: PAILGNIROCKBQU-ZNZIZOMTSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1Cc2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: WKFUXNDEVSIEGA-PKTNWEFCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 558.68, ALogP 3.12, HBA 5, HBD 4, PSA 127.84, QED 0.26
Compound (SMILES): O=C(CSCCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: OPXNDNRDMGBPJU-KYJUHHDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 216.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 573.76, ALogP 4.3, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCCC1)OCc1ccccc1
InChIKey: ORCIYLQUFZZMIF-KYJUHHDHSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 558.74, ALogP 5.89, HBA 5, HBD 2, PSA 84.5, QED 0.27
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@@H]1CC[C@@H]([C@@H](O)CC[C@H](O)[C@@H]2CC[C@@H](CCCCCCC[C@H]3CC(CC(C)=O)C(=O)O3)O2)O1
InChIKey: WAZNHZWSJGMXPS-WEOUJJCJSA-N
Target: Mitochondrial complex I; NADH oxidoreductase (PROTEIN COMPLEX), Bos taurus
UniProt: P52505
Assay: Inhibition of NADH oxidase activity in sub-mitochondrial particles from bovine heart
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 638.93, ALogP 7.12, HBA 8, HBD 3, PSA 122.52, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCO[C@@H]1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: XOMYRVANMJWCSN-XTTKYSSWSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 575.86, ALogP 8.12, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3cccnc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: ROBSSSIGGUHSOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 427.51, ALogP 2.16, HBA 6, HBD 1, PSA 99.26, QED 0.54
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: NEMDQSFWUIKZJP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 461.96, ALogP 2.81, HBA 6, HBD 1, PSA 99.26, QED 0.47
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GTHNKEMBGNTLFM-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 564.66, ALogP 3.74, HBA 8, HBD 1, PSA 113.69, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FAXUNYFUAOMHQG-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 588.68, ALogP 4.21, HBA 8, HBD 1, PSA 124.59, QED 0.33
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)o1
InChIKey: UGWPZONJLPWXOU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 331.37, ALogP 3.86, HBA 4, HBD 0, PSA 60.17, QED 0.73
Compound (SMILES): COc1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
InChIKey: HBZPXPULVMUENC-ACHIHNKUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 32.4 nM (pChEMBL 7.489999771118164)
Descriptors: MW 596.75, ALogP 5.76, HBA 6, HBD 2, PSA 93.73, QED 0.18
Compound (SMILES): CCCOc1ccc(C2N=C(N)N=C(N)N2c2cccc(Cl)c2)cc1
InChIKey: KNQLUUYDCOXNAX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 357.85, ALogP 3.28, HBA 6, HBD 2, PSA 89.23, QED 0.86
Compound (SMILES): NC1=NC(c2cccc(Oc3ccc(Cl)cc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: FWBIMLMZISAUKA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 426.31, ALogP 4.93, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): Nc1nc(O)cc(Nc2ccc3c(c2)CCC3)n1
InChIKey: YUPQFUXJUXRXOG-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dATP using DNA Polymerase assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.28, ALogP 2, HBA 5, HBD 3, PSA 84.06, QED 0.75
Compound (SMILES): Nc1nc(O)cc(NCc2ccccc2)n1
InChIKey: AMUUMZBZKZBKPH-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Concentration producing 50% inhibition of Bacillus subtilis DNA topoisomerase III in the presence of dATP using DNA Polymerase assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 216.24, ALogP 1.38, HBA 5, HBD 3, PSA 84.06, QED 0.72
Compound (SMILES): CC(=O)OCCCc1nc(N)nc(N)c1-c1cccc(Cl)c1
InChIKey: YRAOVTHKXFGTRW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 320.78, ALogP 2.46, HBA 6, HBD 2, PSA 104.12, QED 0.65
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: DGZKCXDXTXTNRW-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 588.68, ALogP 4.21, HBA 8, HBD 1, PSA 124.59, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CCc4ccccc4)n3)c(F)c2)CC1
InChIKey: PLQMHKOGESLEAH-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 589.67, ALogP 4.38, HBA 8, HBD 1, PSA 113.94, QED 0.24
Compound (SMILES): CC(C)C(NC(=O)OC(C)(C)C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: QPBWMZAPPPAVNA-XVPAFAEQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 656.76, ALogP 4.81, HBA 10, HBD 2, PSA 152.27, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc([C@@H](C)NC(=O)OC(C)(C)C)n3)c(F)c2)CC1
InChIKey: KQMLIJMCXXSYMR-NHCUHLMSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 628.7, ALogP 4.18, HBA 10, HBD 2, PSA 152.27, QED 0.3
Compound (SMILES): CCOC(=O)CCC[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C
InChIKey: JJCXZMYADAYUTL-PXLBXFLTSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1262.69
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZUSLJHHXDFIEBK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 353.85, ALogP 4.44, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): CCc1ccc(-c2nc(C)oc2-c2ccc(S(C)(=O)=O)cc2)s1
InChIKey: WIUABTISCPHZNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.46, ALogP 4.34, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): Cc1nc(-c2ccc(C)s2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: NTHXVKSHJIPMOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 333.43, ALogP 4.09, HBA 5, HBD 0, PSA 60.17, QED 0.72
Compound (SMILES): NC1=NC(c2cccc(OCCCOc3cc(Cl)c(Cl)cc3Cl)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: JGKAPLMXNSTCCA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 553.28, ALogP 6.3, HBA 7, HBD 2, PSA 98.46, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3cccc(OC)c3cc2C1=O)C(=O)O
InChIKey: YCHWBZQRFSMZCL-PVHODMMVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 602.69, ALogP 2.77, HBA 7, HBD 4, PSA 154.14, QED 0.21
Compound (SMILES): CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: UEGCVARAGOWYMY-RVHYNSKXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 496.56, ALogP 1.53, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCCc1ccccc1
InChIKey: YSOWDIROXDYGJM-FTJBHMTQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 515.61, ALogP 3.64, HBA 5, HBD 3, PSA 115.81, QED 0.32
Compound (SMILES): Nc1cc(NCc2ccccc2)nc(N)n1
InChIKey: DJTYMHBCGPLNLL-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of Leishmania major PTR1 using H2B as substrate preincubated for 10 mins followed by NADPH addition and measured up to 50 mins relative to control
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.26, ALogP 1.25, HBA 5, HBD 3, PSA 89.85, QED 0.72
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3ccnc4ccccc34)CC1)C2
InChIKey: JLKITJMRRRZCIH-UILWBTOOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.55, ALogP 4.8, HBA 4, HBD 1, PSA 69.02, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N[C@H]1CC[C@H](CCN2Cc3ccc(C(F)(F)F)cc3C2)CC1
InChIKey: KUBCXXBTKZCFPE-PKWGFICBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 460.52, ALogP 5.94, HBA 2, HBD 1, PSA 32.34, QED 0.43
Compound (SMILES): C=CCCCCCCOCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: JGEDPZVOEYMEAH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 533.73, ALogP 5.57, HBA 6, HBD 0, PSA 78.18, QED 0.12
Compound (SMILES): COc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: AQZKOCOTDHBMJV-HNNHSTSXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.54, ALogP 4.93, HBA 3, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): CCCCCCCCCCOCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: ASZKTDCAKZHWMI-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 563.8, ALogP 6.58, HBA 6, HBD 0, PSA 78.18, QED 0.12
Compound (SMILES): Cc1nc(C2CCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: IHDRBYSKCZIUBT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 305.4, ALogP 3.71, HBA 4, HBD 0, PSA 60.17, QED 0.87
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCCCCCCCCCCCCCCCOC)C1.[I-]
InChIKey: AFFJQKZZLXQHSD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.83, ALogP 6.97, HBA 6, HBD 0, PSA 78.18, QED 0.1
Compound (SMILES): CCCCCCCC1N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: INPCCFXNOLNBBO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.75
Compound (SMILES): CS(=O)(=O)Oc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)/C=C/c3ccc(F)cc3)CC1)C2
InChIKey: WUACSCWYLJHDBV-HNNHSTSXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 486.61, ALogP 4.26, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1)N[C@H]1CC[C@H](CCN2Cc3ccc(Br)cc3C2)CC1
InChIKey: KZHRZLVMRCWAML-PKWGFICBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 471.41, ALogP 5.68, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(C#N)cc4C3)CC2)c1
InChIKey: OJCBIYVJAWOBLI-XBISEHGESA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 429.56, ALogP 4.66, HBA 4, HBD 1, PSA 65.36, QED 0.65
Compound (SMILES): N=C(/C=C/c1ccccc1)NCc1ccccc1
InChIKey: HEXBAJSBFNYKJO-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 236.32, ALogP 3.47, HBA 1, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): COc1ccccc1C/N=C(N)/C=C/c1ccccc1
InChIKey: YYJKWRHOJBQQMG-VAWYXSNFSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of NMDA receptor-specific [3H]ifenprodil binding to recombinant human NMDA receptor, NR2B subtype expressed in L cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 266.34, ALogP 3.27, HBA 2, HBD 1, PSA 47.61, QED 0.67
Compound (SMILES): NC(=O)CN1CC(c2ccccc2)CC1=O
InChIKey: LYONXVJRBWWGQO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 218.26, ALogP 0.49, HBA 2, HBD 1, PSA 63.4, QED 0.8
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCS(=O)(=O)[C@@H]1C(C)C)S(=O)(=O)c1ccc(N)cc1
InChIKey: POZMOLJVHGBVQU-FICKONGGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 595.78, ALogP 2.83, HBA 8, HBD 3, PSA 156.1, QED 0.32
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1
InChIKey: CJBJHOAVZSMMDJ-HEXNFIEUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 547.67, ALogP 2.38, HBA 8, HBD 3, PSA 140.42, QED 0.36
Compound (SMILES): O=[N+]([O-])c1ccc(/N=C(\S)NCCC2CCN(Cc3ccccc3)CC2)nc1
InChIKey: XDLSKJRQHSJRPZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 399.52, ALogP 3.8, HBA 5, HBD 2, PSA 83.66, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1
InChIKey: SMRBDAAALPUZDJ-UIPNDDLNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 546.69, ALogP 3.1, HBA 7, HBD 2, PSA 114.4, QED 0.45
Compound (SMILES): CC(C)(Sc1ccccc1)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: NXDVAQLLECLOGI-HYXAFXHYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.57, ALogP 5.49, HBA 5, HBD 1, PSA 68.65, QED 0.42
Compound (SMILES): CC(C)(Oc1ccc(F)cc1C#N)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: HPSQIZCEFQTPOE-ARJAWSKDSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 454.5, ALogP 4.79, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): O=C1CC(C(=O)N2CCN(CCOCCO)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey: CYHLISRFWYDECV-BOIDKCOLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 765.91, ALogP 0.94, HBA 8, HBD 6, PSA 185.2, QED 0.09
Compound (SMILES): Cc1ccc(OC(C)(C)C2OCC(C/C=C\CCC(=O)O)C(c3cccnc3)O2)c(C#N)c1
InChIKey: ZFOIWGFSCMNLFS-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CCCN[C@@H]1CCc2c(C(N)=O)cccc2[C@@H]1C
InChIKey: XVXOZBBKIJFJRK-IINYFYTJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was measured at 5-HT1A receptor in rat striatal membranes using [3H]8-OH-DPAT
Measurement: Ki = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 246.35, ALogP 2.2, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): CCCN[C@@H]1CCc2c(C(=O)OC)cccc2[C@@H]1C
InChIKey: IKYFNUXRYHSJTJ-XHDPSFHLSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity was measured at cloned mammalian 5-HT1A receptor expressed in CHO-K1 cells (using [3H]8-OH-DPAT )
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 261.37, ALogP 2.89, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): Nc1nc(O)c2[nH]c(NCc3ccccc3)nc2n1
InChIKey: QWCQVGUXEGLGMP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 256.27, ALogP 1.25, HBA 6, HBD 4, PSA 112.74, QED 0.56
Compound (SMILES): Nc1nc(O)c2[nH]c(NCc3ccco3)nc2n1
InChIKey: XUPAYBISZXCGPW-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 246.23, ALogP 0.85, HBA 7, HBD 4, PSA 125.88, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc(-c3ccccc3)nc2C2CCCCC2)cc1
InChIKey: ANSXNTQYBXUXQJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.5, ALogP 5.46, HBA 4, HBD 0, PSA 60.17, QED 0.6
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N(C)C
InChIKey: FICMSWGEHHLVLO-UXHICEINSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 439.51, ALogP 2.37, HBA 5, HBD 2, PSA 107.02, QED 0.58
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2oc(C)nc2C2CCCCC2)cc1
InChIKey: SSKHYGRFDWMFKQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 334.44, ALogP 3.61, HBA 4, HBD 1, PSA 72.2, QED 0.93
Compound (SMILES): O=C(NC(=S)NCCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1-2
InChIKey: CTXFLDFDURQUNU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 483.64, ALogP 4.8, HBA 4, HBD 2, PSA 61.44, QED 0.39
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCCCC4)cc3c2)cc1
InChIKey: CKFMMVLRYYANSV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 330.43, ALogP 5, HBA 3, HBD 0, PSA 40.17, QED 0.68
Compound (SMILES): c1ccc(COC[C@@H]2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: RPIIZOHGKJVOJT-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT binding from the cloned human 5-hydroxytryptamine 1D receptor stably expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 415.54, ALogP 4.22, HBA 5, HBD 1, PSA 58.97, QED 0.44
Compound (SMILES): S=C(NCCC1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIKey: JKRWZBAJWHLCMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 367.56, ALogP 3.95, HBA 2, HBD 2, PSA 27.3, QED 0.72
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2cccnc2)OC1c1cccnc1
InChIKey: PWOHCYHMAOOXIW-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 354.41, ALogP 3.69, HBA 5, HBD 1, PSA 81.54, QED 0.76
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc(Cl)c(Cl)c2)OC1c1cccnc1
InChIKey: IXVZMIJUOSLLMR-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 422.31, ALogP 5.6, HBA 4, HBD 1, PSA 68.65, QED 0.59
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-KPZIQFQPSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-IDPDDZHTSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C(O)CC/C=C\CO[C@@H]1C(OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-INGQZMTHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCn4ccnc4)cc3c2)cc1
InChIKey: LVZJESUDRWGMGZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 313.36, ALogP 4.41, HBA 4, HBD 0, PSA 54.75, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C(=O)N4CCOCC4)cc3)ccc2o1
InChIKey: NBGOTRKECBBASK-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 418.54, ALogP 4.6, HBA 4, HBD 0, PSA 45.92, QED 0.61
Compound (SMILES): Cc1cccc(C#N)c1OC(C)(C)C1OCC(C/C=C\CCC(=O)O)C(c2cccnc2)O1
InChIKey: QIRFHKDNAAHHQN-PLNGDYQASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 450.54, ALogP 4.96, HBA 6, HBD 1, PSA 101.67, QED 0.54
Compound (SMILES): CC1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)CC1
InChIKey: HRPKXNNRDDPCBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 344.46, ALogP 5.25, HBA 3, HBD 0, PSA 40.17, QED 0.65
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc3ccccc3c2)OC1c1cccnc1
InChIKey: QILXQJUTHTWRNC-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 403.48, ALogP 5.45, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)N1CCN(C)CC1
InChIKey: IHNXSBCQZROJCS-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Activity against human collagenase (MMP-1).
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 494.59, ALogP 2.06, HBA 6, HBD 2, PSA 110.26, QED 0.51
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Br)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: VUBRKLOGRYIQPT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 505.42, ALogP 3.52, HBA 5, HBD 1, PSA 86.37, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC1C[C@H](COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: XOMYRVANMJWCSN-VCOHRUSQSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 575.86, ALogP 8.12, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCCc2ccccc2)C1.[I-]
InChIKey: KVGZZYCCIOMGAO-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 441.55, ALogP 3.49, HBA 5, HBD 0, PSA 68.95, QED 0.42
Compound (SMILES): N#Cc1ccc(-c2ccc3oc(CCN4CCC(O)C4)cc3c2)cc1
InChIKey: GXIARDOKAMVMMN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 332.4, ALogP 3.58, HBA 4, HBD 1, PSA 60.4, QED 0.79
Compound (SMILES): O=C(NCCC1CCN(Cc2ccccc2)CC1)NCc1ccccc1
InChIKey: BHKJDNIHRGPFTN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 351.49, ALogP 3.79, HBA 2, HBD 2, PSA 44.37, QED 0.8
Compound (SMILES): C[C@@H]1CC[C@@H](C)N1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1
InChIKey: SUXVYLBRHCOYGN-IAGOWNOFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding potency was determined by displacement of [3H]N-alpha-methyl histamine from cloned human histamine H3 receptor expressed in C6 cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 344.46, ALogP 5.39, HBA 3, HBD 0, PSA 40.17, QED 0.64
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccc(C(F)(F)F)cc2)OC1c1cccnc1
InChIKey: XOQYYYDNOJHZEH-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 421.42, ALogP 5.31, HBA 4, HBD 1, PSA 68.65, QED 0.61
Compound (SMILES): Nc1nc(O)c2c(n1)CC(Cc1cccs1)=N2
InChIKey: UGJRVXUXQJLQRP-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 246.29, ALogP 1.7, HBA 6, HBD 2, PSA 84.39, QED 0.84
Compound (SMILES): O=C(O)CC/C=C\CO[C@@H]1[C@@H](OCc2ccc(-c3ccccc3)cc2)CC[C@@H]1N1CCCCC1
InChIKey: BZYFYLPNTYTHJE-OMVJQGQBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 463.62, ALogP 5.69, HBA 4, HBD 1, PSA 59, QED 0.43
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccccc2[N+](=O)[O-])c2c1sc1ccccc21
InChIKey: MSRLYQCTTBQNDP-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 389.41, ALogP 2.8, HBA 6, HBD 1, PSA 109.62, QED 0.55
Compound (SMILES): O=C1NS(=O)(=O)N(Cc2ccc(-c3ccccc3)cc2)c2c1sc1ccccc21
InChIKey: BOTSDLQGWOVPLG-UHFFFAOYSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of human Phosphodiesterase 7A expressed in Saccharomyces cerevisiae
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.51, ALogP 4.56, HBA 4, HBD 1, PSA 66.48, QED 0.53
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2cccc3ccccc23)OC1c1cccnc1
InChIKey: FGBMMJPOIOWZGC-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 403.48, ALogP 5.45, HBA 4, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): Nc1nc(O)c2c(n1)CC(NCc1ccccc1)=N2
InChIKey: UMFHCAGZCJOLFY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Inhibition of Purine nucleoside phosphorylase was evaluated against the enzyme from Human erythrocytic in 50 mM phosphate
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 255.28, ALogP 1.14, HBA 6, HBD 3, PSA 96.42, QED 0.75
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2ccco2)OC1c1cccnc1
InChIKey: PGLLRZHYBMXBPA-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.38, ALogP 3.89, HBA 5, HBD 1, PSA 81.79, QED 0.77
Compound (SMILES): O=C(O)CC/C=C\CC1COC(c2cccs2)OC1c1cccnc1
InChIKey: TZGFTCJPPBRFFT-UPHRSURJSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro Inhibition of thromboxane synthase from human blood platelet microsomes
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 359.45, ALogP 4.36, HBA 5, HBD 1, PSA 68.65, QED 0.74
Compound (SMILES): S=C(NCCC1CCN(Cc2ccccc2)CC1)Nc1cccnc1
InChIKey: WNJGNJZDJJHNOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition against acetylcholinesterase (AChE)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 354.52, ALogP 3.67, HBA 3, HBD 2, PSA 40.19, QED 0.77
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: VSXVVMCROPSSBG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): O=C(O)CC/C=C\CO[C@H]1C(OCc2ccc(-c3ccccc3CCO)cc2)CC[C@@H]1N1CCCCCC1
InChIKey: CCRMJQHMJZIQLV-NFWRABKRSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 receptor antagonism through inhibition of U-46619-induced platelet aggregation in human whole blood
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 521.7, ALogP 5.62, HBA 5, HBD 2, PSA 79.23, QED 0.33