lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: WIJKMGOPOWYODA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 3.83, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): CC(N)C1c2ccccc2Cc2ccccc21
InChIKey: OXLDTPJMGXRPDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 223.32, ALogP 3.07, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): NCc1c2ccccc2cc2ccccc12
InChIKey: MEQDVTFZLJSMPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 207.28, ALogP 3.45, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NC1CC1.[Na+]
InChIKey: HVNHVHHJXLMYLF-NUBANMRRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.43, ALogP 0.24, HBA 6, HBD 2, PSA 133.74, QED 0.52
Compound (SMILES): O=C([O-])C1=CCS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: NGRVFERAGLXYDN-GQZMBBDUSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 18520 nM (pChEMBL 4.730000019073486)
Descriptors: MW 306.3, ALogP 0.03, HBA 5, HBD 1, PSA 104.64, QED 0.61
Compound (SMILES): CCCCCCCCCCNC(=O)Nc1c(CC)cccc1CC
InChIKey: QXRSVZGLQRCGAQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 332.53, ALogP 6.07, HBA 1, HBD 2, PSA 41.13, QED 0.45
Compound (SMILES): CCCCCCCCCCNC(=O)Nc1c(C)cccc1C(C)(C)C
InChIKey: URACABFDPQGLNB-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.56, ALogP 6.55, HBA 1, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1c(CC)cccc1C(C)C
InChIKey: TYZLQNQCCBAPME-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 402.67, ALogP 8.2, HBA 1, HBD 2, PSA 41.13, QED 0.27
Compound (SMILES): O=C([O-])C1=C(F)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: GYHIWCWQBZQLKP-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 324.29, ALogP 0.33, HBA 5, HBD 1, PSA 104.64, QED 0.62
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: FIIDZOKJHSIFSD-MRNVWEPHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 934.1, ALogP 0, HBA 13, HBD 11, PSA 332.75, QED 0.05
Compound (SMILES): N=C(N)c1cccc(OCCN(Cc2cccnc2)C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: LVDADRJPEQRJGJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 529.62, ALogP 3.4, HBA 6, HBD 3, PSA 152.46, QED 0.21
Compound (SMILES): CS(=O)(=O)C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: QFYKZXUQNCFNTI-CTDZEZJMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.39, ALogP -0.6, HBA 7, HBD 1, PSA 138.78, QED 0.54
Compound (SMILES): Fc1ccc(-c2[nH]nnc2-c2ccncc2)cc1
InChIKey: GIUKJOXZIFLOOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: In vivo inhibition of murine Mitogen-activated protein kinase p38 alpha activity, GST-ATF-2 as substrate in the presence of 120 uM ATP
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 240.24, ALogP 2.67, HBA 3, HBD 1, PSA 54.46, QED 0.75
Compound (SMILES): Cc1cc(C)nc(N(C)c2ccccc2Br)n1
InChIKey: VDPKEDUBRRLWNO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was measured on rat Corticotropin releasing factor receptor 1
Measurement: Ki = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 292.18, ALogP 3.62, HBA 3, HBD 0, PSA 29.02, QED 0.85
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1c(C)cccc1C
InChIKey: UYMIZXGMSXXHOO-QXMHVHEDSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 399.66, ALogP 8.07, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC
InChIKey: NMHKTASGTFXJPL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF-induced platelet aggregation in rabbit platelet rich plasma
Measurement: IC50 = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 592.78, ALogP 6.54, HBA 8, HBD 1, PSA 110.03, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)Oc1c(C)cccc1C
InChIKey: MNJAIPYXHKRRCJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.64, ALogP 8.47, HBA 2, HBD 0, PSA 26.3, QED 0.15
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[C@@H]4O)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: OXPHGFUXQGFKRJ-MFACQUFMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 1 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 655.62, ALogP 5.73, HBA 7, HBD 1, PSA 80.7, QED 0.33
Compound (SMILES): NCC12CCC(c3ccccc31)c1ccccc12
InChIKey: OUBZJILYWZSWOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity was performed using [3H]ketanserin as the radioligand and stably transfected NIH3T3 cells expressing the 5-hydroxytryptamine 2A receptor (GF-62 cells).
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 235.33, ALogP 3.17, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Nc1nccc2ccc(OCCN3Cc4cc(-c5ccccc5S(N)(=O)=O)ccc4C3=O)cc12
InChIKey: RERMKTBMBDUSKU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.54, ALogP 3.17, HBA 6, HBD 2, PSA 128.61, QED 0.44
Compound (SMILES): O=P([O-])(Oc1cccc(Cl)c1)Oc1cccc(C[n+]2ccsc2)c1
InChIKey: XJAXASBRFWPUMG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 381.78, ALogP 3.66, HBA 5, HBD 0, PSA 62.47, QED 0.48
Compound (SMILES): O=C([O-])C1=C(S(=O)(=O)c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: BCBUPDMNJDGRPK-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 446.46, ALogP 0.83, HBA 7, HBD 1, PSA 138.78, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC
InChIKey: GTCJOAAFTBRUQZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 583.77, ALogP 7.46, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): O=C([O-])C1=C(c2ccccc2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: WJFPHVMEJYGIPB-KDCMTAHRSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 382.4, ALogP 1.56, HBA 5, HBD 1, PSA 104.64, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1c(CC)cccc1CC
InChIKey: WAKNUPIFIDGJAQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.64, ALogP 7.63, HBA 1, HBD 2, PSA 41.13, QED 0.28
Compound (SMILES): CCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: ASZSHDAHWRQXKK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 276.42, ALogP 4.86, HBA 1, HBD 2, PSA 41.13, QED 0.72
Compound (SMILES): CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: PMOSFSDURALSCQ-FIWHBWSRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 2, PSA 101.73, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1C
InChIKey: QZIDNCAQZATBEU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 689.9, ALogP 9.21, HBA 8, HBD 0, PSA 90.16, QED 0.04
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OC)c1C
InChIKey: WRGJPZZCMUBQOF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 647.81, ALogP 7.96, HBA 8, HBD 0, PSA 90.16, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCc1ccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)cc1
InChIKey: QPDYJPHKFBUDNG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 631.82, ALogP 8.29, HBA 7, HBD 0, PSA 80.93, QED 0.06
Compound (SMILES): O=C1c2c(O)cccc2Cc2cccc(O)c21
InChIKey: NUZWLKWWNNJHPT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosynthesis) in bovine polymorphonuclear leukocytes (PMNL).
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 226.23, ALogP 2.23, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1ccccc1Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
InChIKey: BPWAUIILLPPHPP-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 346.38, ALogP 3.83, HBA 4, HBD 2, PSA 66.76, QED 0.59
Compound (SMILES): COc1cc(CCCc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc(OC)c1OC
InChIKey: XQYMFFPNXONBFL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 434.49, ALogP 4.43, HBA 6, HBD 2, PSA 85.22, QED 0.45
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: FCEQWUOAIRVQKP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 554.55, ALogP 5.35, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccc3ccccc3c2)c1)OC
InChIKey: UOZXPLFSDAPGNU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 627.8, ALogP 8.55, HBA 6, HBD 0, PSA 80.93, QED 0.05
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(O)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: KRLHLVWNOUDUET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 460.37, ALogP 3.33, HBA 6, HBD 2, PSA 83.28, QED 0.59
Compound (SMILES): CCCCCCCCCCC1(NC(=O)Nc2c(CC)cccc2CC)CCCC1
InChIKey: ABWRBFWDQWUPMI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 400.65, ALogP 7.78, HBA 1, HBD 2, PSA 41.13, QED 0.33
Compound (SMILES): CC(=O)OCCN(CCOC(C)=O)Cc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: LVXCRCBVLHOUPU-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 579.78, ALogP 6.5, HBA 6, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): COC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: UXJGRUKKWHCPKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 474.39, ALogP 3.99, HBA 6, HBD 1, PSA 72.28, QED 0.56
Compound (SMILES): N#CC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QFNJIQKZFHYCNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 469.38, ALogP 4.11, HBA 6, HBD 1, PSA 86.84, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: HFGCVYJCRRYMPB-RFFWBUNISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 876.95, ALogP 2.2, HBA 10, HBD 9, PSA 292.48, QED 0.05
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZRLDHFVRIWNZFU-KYBJIYCUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 943.1, ALogP 4.75, HBA 9, HBD 8, PSA 263.8, QED 0.04
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1OC
InChIKey: IWODBQBRBRSASQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 603.76, ALogP 8.41, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c(OC)c1
InChIKey: NDIJOBSRBGJONS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 603.76, ALogP 8.41, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CN(CCOc1cccc(C(=N)N)c1)C(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: QNFFIKJKLRYKMI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 452.54, ALogP 2.44, HBA 5, HBD 3, PSA 139.57, QED 0.36
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2ccccc2C[n+]2ccsc2)OC)c1C
InChIKey: SYONRWXUHXXUGK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 633.79, ALogP 7.65, HBA 8, HBD 0, PSA 90.16, QED 0.06
Compound (SMILES): Nc1nccc2ccc(OCC(Cc3ccccc3)N3Cc4cc(-c5ccccc5S(N)(=O)=O)ccc4C3=O)cc12
InChIKey: GTWGEIYIYPPASC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 564.67, ALogP 4.78, HBA 6, HBD 2, PSA 128.61, QED 0.28
Compound (SMILES): Nc1nccc2ccc(OCC(c3ccccc3)N3Cc4cc(-c5ccccc5S(N)(=O)=O)ccc4C3=O)cc12
InChIKey: RIDYAKQYDYAPSO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 550.64, ALogP 4.91, HBA 6, HBD 2, PSA 128.61, QED 0.3
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC
InChIKey: MRFFPBCBWJHVJX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 603.76, ALogP 8.41, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: WMFBGXXJQTWHFB-CZAZUPBQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 625.73, ALogP 1.98, HBA 7, HBD 4, PSA 149.84, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O
InChIKey: SAPCBHPQLCZCDV-CHPWDEGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested for antagonist activity against NK1 receptor in rabbit vena cava by using substance P (SP) as agonist
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1497.82
Compound (SMILES): CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(Cc1ccccc1)C(N)=O
InChIKey: DABGQNDZZXUUFS-FIWHBWSRSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.68, HBA 4, HBD 2, PSA 101.73, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NC(C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: YWNMWDMPRXDQSP-PHSANKKPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1-c1cc[nH]n1
InChIKey: JXXZENBEDPJPGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 459.93, ALogP 4.31, HBA 4, HBD 2, PSA 73.91, QED 0.58
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccc(O)cc3O)c(O)c21
InChIKey: WZAVERXTFSLUQU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: SZGFQXFUGCPTJD-JNRWAQIZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 875.08, ALogP -0.44, HBA 12, HBD 10, PSA 301.24, QED 0.05
Compound (SMILES): N=C(N)c1cccc(OCC(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccc2)c1
InChIKey: YCGZOPNGEHECEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 514.61, ALogP 3.84, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): N=C(N)c1cccc(OCC(Cc2ccccc2)NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: AKUFEEFGKQKCSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 528.63, ALogP 3.71, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: AMIHUYQKNJHXPT-XNSJETLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in COS7 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 328.24, ALogP 3.73, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)CNC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: FUFHRWPFPLHLRL-OTMGAWPESA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Activity of peptidic agonists on corticotropin releasing factor receptor using agonist-stimulated adenylate cyclase assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 4616.42
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)OC)c1
InChIKey: JTBDDLBKZXIMRK-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 619.76, ALogP 7.34, HBA 8, HBD 0, PSA 90.16, QED 0.06
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1c(Br)cc(OC)cc1OC
InChIKey: OQFBRKSYUGLJSA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 366.26, ALogP 4.03, HBA 5, HBD 0, PSA 47.48, QED 0.8
Compound (SMILES): CCCCCCCCCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: MDIKNWQEXUPUOA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.86, ALogP 10.95, HBA 1, HBD 2, PSA 41.13, QED 0.17
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: RIGJMEXZMQNBKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 1.698 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.36, ALogP 4.31, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-n3cccn3)n2)CC1
InChIKey: ONVWLRZNLPURPS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro effective concentration required to inhibit forskolin-stimulated cAMP levels in HA7 cells expressing human 5-HT1A receptor
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 444.37, ALogP 4.22, HBA 5, HBD 1, PSA 63.05, QED 0.62
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NYFVZSBKYHXQCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 479.41, ALogP 5.25, HBA 5, HBD 1, PSA 58.12, QED 0.53
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2cccc(-c3nccs3)n2)CC1
InChIKey: NTCYZWZXRNJMAE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 0.3467 nM (pChEMBL 9.460000038146973)
Descriptors: MW 461.42, ALogP 5.15, HBA 5, HBD 1, PSA 58.12, QED 0.55
Compound (SMILES): CC(COc1cccc(C(=N)N)c1)NC(=O)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
InChIKey: KLGJPFQHPZNPDW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 452.54, ALogP 2.48, HBA 5, HBD 4, PSA 148.36, QED 0.31
Compound (SMILES): CCCCCCCCCCC(CC)(CC)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LJJUAVJNBUFHHN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.75, ALogP 9.39, HBA 1, HBD 2, PSA 41.13, QED 0.24
Compound (SMILES): CCCCCCCCCCC(C)(C)CNC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: JMTOANHGJDCXDQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 416.69, ALogP 8.61, HBA 1, HBD 2, PSA 41.13, QED 0.29
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OCCCNCCC(=O)O)c1Br
InChIKey: LYPFHNRKLDJOLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibition constant of compound against Lactobacillus casei dihydrofolate reductase
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 454.33, ALogP 1.84, HBA 8, HBD 4, PSA 145.61, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](CC(=O)C(F)(F)C(F)(F)F)CC1
InChIKey: UJVMJMXHWPEOJI-MGCOHNPYSA-N
Target: Lysosomal acid lipase/cholesteryl ester hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P38571
Assay: Inhibition of pancreatic cholesterol esterase using p-nitrophenylacetate or cholesteryl [1-14C]-oleate as substrates
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 300.31, ALogP 5, HBA 1, HBD 0, PSA 17.07, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c(Cl)c3)n2)s1
InChIKey: FUDBRAFSKPGJJE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 359.89, ALogP 4.68, HBA 6, HBD 1, PSA 53.94, QED 0.73
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
InChIKey: FGGSNQOBRJVAKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 325.44, ALogP 4.03, HBA 6, HBD 1, PSA 53.94, QED 0.78
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(CNCc2ccccn2)CC1
InChIKey: PNMHCCSTZBRPCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for rat cortex 5-hydroxytryptamine 1A receptor, by displacement of 0.2 nM [3H]8-OH-DPAT radioligand
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.3, ALogP 4.03, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3cc[nH]n3)n2)CC1
InChIKey: MPFWDYYEEJVUMZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 445.9, ALogP 4, HBA 4, HBD 2, PSA 73.91, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1c(F)cc(F)cc1F
InChIKey: XQPBTMJOBDQLDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 386.5, ALogP 6.93, HBA 1, HBD 2, PSA 41.13, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: AYTWCJSQTGWMEQ-LJXGPVSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Opioid receptor mu 1 binding affinity in rat brain membrane preparations by the displacement of [3H]- DAGO
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 781.91, ALogP -1.87, HBA 10, HBD 10, PSA 307.03, QED 0.06
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)c(Cl)c1)N2
InChIKey: JFUNLJPTPCQLIR-DUHSPSEUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Ability to inhibit human dopamine uptake by the human dopamine transporter in EM4 cells stably infected with Flag HA-hDAT
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 314.21, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1c(Br)cc(CC)cc1Br
InChIKey: FXMCKNHUQUKJIL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 518.38, ALogP 8.6, HBA 1, HBD 2, PSA 41.13, QED 0.22
Compound (SMILES): CCCCCCCCCCC1(NC(=O)Nc2c(C(C)C)cccc2C(C)C)CCCC1
InChIKey: LCRTXAKNPWHORR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 428.71, ALogP 8.9, HBA 1, HBD 2, PSA 41.13, QED 0.3
Compound (SMILES): CC1=CC2Cc3nc(O)ccc3C(N)(C1)/C2=C/CF
InChIKey: AZAOSNMYUNDFCA-NYYWCZLTSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: In vitro inhibitory activity against Acetylcholinesterase (AChE) using rat brain hippocampal crude homogenates.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 260.31, ALogP 2.36, HBA 3, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): CC1(CNCc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: QTNGNUVFMHXZMM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 458.39, ALogP 4.61, HBA 5, HBD 1, PSA 63.05, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)OC(C)(C)C
InChIKey: BZGPXSKBHGXGKJ-WFXOYHMKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 1009.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCP(=O)(O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(N)=O
InChIKey: QVPIBNJTNKFOGN-LMUZKWOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition against human plasma renin at pH 7.2 was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 890.98, ALogP 2.59, HBA 10, HBD 9, PSA 292.48, QED 0.04
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
InChIKey: AZBYBIVLEPNUQU-YXAWXADKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 612.68, ALogP -0.92, HBA 8, HBD 8, PSA 243.04, QED 0.12
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: AAVSVNSRXLRHJZ-DSYPUSFNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]- DAGO from opioid receptor mu in rat brain membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.55, ALogP -1.06, HBA 7, HBD 7, PSA 213.94, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIKey: FWGXLJYMZWCJJV-LJXGPVSSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAGO binding to trat brain opioid receptor mu in P2 membrane
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 783.88, ALogP -0.67, HBA 10, HBD 10, PSA 295.45, QED 0.07
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Br)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: WEGPRDRRRGATOW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 565.45, ALogP 5.09, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): N=C(N)c1cccc(Oc2cc(Cl)ccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: FOZBKUFGCFEWTJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 521, ALogP 4.98, HBA 5, HBD 4, PSA 148.36, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1ccc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: GFTDNSMIRBLHTL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for the inhibitory activity against Coagulation factor Xa
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 579.66, ALogP 3.7, HBA 7, HBD 5, PSA 194.53, QED 0.15
Compound (SMILES): CCCCCCCCCCCCCCOc1ccc(C(C)=O)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1
InChIKey: HGJBWFSSPQLHKZ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 615.77, ALogP 8.6, HBA 7, HBD 0, PSA 88.77, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1C(C)=O
InChIKey: SXMVOGDKZARCJP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 615.77, ALogP 8.6, HBA 7, HBD 0, PSA 88.77, QED 0.05
Compound (SMILES): O=C([O-])C1=C(Br)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: CPXORLXNFURZSC-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 385.2, ALogP 0.75, HBA 5, HBD 1, PSA 104.64, QED 0.6
Compound (SMILES): O=C([O-])C1=C(Cl)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: DQLCXHYZZDIYEJ-QEXJHAFMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 340.74, ALogP 0.6, HBA 5, HBD 1, PSA 104.64, QED 0.62
Compound (SMILES): NCCCNC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: QMISTUPQEYWZAG-FUEDVBHTSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 432.46, ALogP -0.58, HBA 7, HBD 3, PSA 159.76, QED 0.29
Compound (SMILES): O=C(/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1)NCC(F)(F)F.[Na+]
InChIKey: TZLWNEGUORLEHG-YWAYCHMISA-M
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against class A TEM-1 beta-lactamase
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 457.39, ALogP 0.64, HBA 6, HBD 2, PSA 133.74, QED 0.49
Compound (SMILES): Cc1nc(N)sc1-c1ccnc(Nc2ccc(N(C)C)cc2)n1
InChIKey: WGPQOBMGPFXDSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 326.43, ALogP 3.3, HBA 7, HBD 2, PSA 79.96, QED 0.77
Compound (SMILES): Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)c([N+](=O)[O-])c3)n2)s1
InChIKey: MYHBMTAGTIOCHM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory activity against human CDK2 (Cyclin dependent kinase 2)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.44, ALogP 3.93, HBA 8, HBD 1, PSA 97.08, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(N)=O
InChIKey: SAUWLAWCAKJKAX-PHSANKKPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Compound was tested for the inhibition of [125I]-[MePhe7]-NKB binding to cloned human Tachykinin receptor 3 in CHO cell lines
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1c(C)cccc1Cl
InChIKey: XIHBNMHFMGJANJ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 381, ALogP 7.47, HBA 1, HBD 2, PSA 41.13, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCNC(=O)Nc1ccc(F)cc1F
InChIKey: ALNUWXYOPWYLPA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Acyl coenzyme A:cholesterol acyltransferase (ACAT), inhibition by incubation with [1-14C]oleolyl-CoA and intestinal microsomes isolated from intestinal mucosa of cholesterol-fed rabbits
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 368.51, ALogP 6.79, HBA 1, HBD 2, PSA 41.13, QED 0.35
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2cccc(-c3ccco3)n2)CC1
InChIKey: CCUGUSMEABKPDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H]8-OH-DPAT as a radioligand
Measurement: Ki = 0.2818 nM (pChEMBL 9.550000190734863)
Descriptors: MW 445.9, ALogP 4.87, HBA 4, HBD 1, PSA 58.37, QED 0.59
Compound (SMILES): CCCCCNC(=O)Nc1c(C)cccc1OCCCn1cnc(-c2c(OC)cc(OC)cc2OC)c1
InChIKey: RTZNJQIYYHPNCQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition against acyl coenzyme A:cholesterol acyltransferase derived from rabbit aorta homogenate
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 510.64, ALogP 5.67, HBA 7, HBD 2, PSA 95.87, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]1CCCCNC(=O)CC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](N)Cc2ccccc2)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](Cc2c[nH]cn2)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: CDGCKHKGLDFXTA-XCXUVPFSSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity of the receptor corticotropin releasing factor receptor with peptidic agonists
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3563.22
Compound (SMILES): CCCCN(CCCC)Cc1cccc(C2(CNC(=O)Nc3c(C(C)C)cccc3C(C)C)CCCC2)c1
InChIKey: ZRZAQUNJJMKXBC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 519.82, ALogP 8.97, HBA 2, HBD 2, PSA 44.37, QED 0.26
Compound (SMILES): COc1ccc(S(=O)(=O)C(COCc2ccccc2)CC(=O)NO)cc1
InChIKey: LBHXVNIHKACCKG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of human recombinant Matrix metalloprotease-2.
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 379.43, ALogP 1.95, HBA 6, HBD 2, PSA 101.93, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: KBSBTAFVYAMCHK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.39, ALogP 3.97, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: PXEGKPOTAKEEBZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Concentration required to inhibit human prostaglandin G/H synthase 1 (COX-1) by 50%
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.38, ALogP 4.41, HBA 4, HBD 0, PSA 51.96, QED 0.61