lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)O)[C@@H](C)O)C(=O)O
InChIKey: VYZGEJHXXVXCQB-PJFQKVCGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 3836.37
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)O)C(=O)O
InChIKey: GZDRCPJKKFBKCP-XIEJLKCLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.121 nM (pChEMBL 9.920000076293945)
Descriptors: MW 3765.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O
InChIKey: OFTGJYFRYFOIEG-ZMKOKQNLSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 632.56, ALogP -0.66, HBA 9, HBD 9, PSA 291.98, QED 0.09
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCc1ccc(C(=O)C(O)(O)C(=O)OC)cc1)C(N)=O
InChIKey: CRYXUZWMHLEFDB-RJZVVRIISA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity for wild type Src SH2 domain using BIAcore binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 652.65, ALogP -1.63, HBA 11, HBD 8, PSA 288.82, QED 0.03
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2ccsc2)c1)OC
InChIKey: UPWDFIXRNMNLSM-ZDVGBALWSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 607.79, ALogP 7.79, HBA 7, HBD 0, PSA 80.93, QED 0.05
Compound (SMILES): CCNC(=O)N1C(=O)[C@H](CCCCC(=N)N)[C@H]2c3ccc(-c4cccc(C(=O)N(CC)CC)c4)cc3C[C@@H]21
InChIKey: JVDFVNJPTQHXBV-CMTIAEDTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 517.67, ALogP 4.53, HBA 4, HBD 3, PSA 119.59, QED 0.24
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(S(=O)(=O)c4ccccc4)[C@H]2C3)c1
InChIKey: UWMOBFHBRYCOPF-QKMMQOFESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 586.76, ALogP 5.19, HBA 5, HBD 2, PSA 124.63, QED 0.18
Compound (SMILES): N#Cc1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: IFUAPMVHYZVHKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 324.4, ALogP 3.99, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): CCCCCCCCCCCCOc1cc(C(C)(C)C)c(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)cc1C(C)(C)C
InChIKey: ABJVOKFFSVZWAP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 657.9, ALogP 10.21, HBA 6, HBD 0, PSA 71.7, QED 0.08
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: UOJMJBUYXYEPFX-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18113
Assay: In vitro inhibition of the bound [125I]L-T3 rat liver nuclear L-triiodothyronine receptor
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 343.38, ALogP 3.95, HBA 4, HBD 3, PSA 95.86, QED 0.73
Compound (SMILES): CCCCCCCCCCCCCCc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1
InChIKey: YKENFHMVIHVQQI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 543.71, ALogP 8.25, HBA 5, HBD 0, PSA 62.47, QED 0.09
Compound (SMILES): CC(C(=O)O)c1cc(C(=O)c2ccccc2)ccc1O
InChIKey: CCJUIADWUOKEND-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Concentration required for 50% inhibition against Prostaglandin G/H synthase 2 from human
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 270.28, ALogP 2.81, HBA 3, HBD 2, PSA 74.6, QED 0.84
Compound (SMILES): COc1ccc(C(=O)c2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
InChIKey: ONBOREVUWXZLHK-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 360.37, ALogP 3.47, HBA 5, HBD 2, PSA 83.83, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)c2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)cc1
InChIKey: MYFFZUOYLFSDCY-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 344.37, ALogP 3.77, HBA 4, HBD 2, PSA 74.6, QED 0.54
Compound (SMILES): COC(=O)c1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)cc1
InChIKey: JOUYFNVTNGRAQQ-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 374.39, ALogP 3.61, HBA 5, HBD 2, PSA 83.83, QED 0.54
Compound (SMILES): Oc1cc2c(cc1O)C(Cc1ccccc1)NCC2
InChIKey: GGGSEBXTKMTNBW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: The compound has been evaluated for its binding affinity towards Dopamine receptor D1 by displacing the radioligand [3H]SCH-23390 (1.5 nM) in rat striatal synaptosomes.
Measurement: Ki = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 255.32, ALogP 2.53, HBA 3, HBD 3, PSA 52.49, QED 0.72
Compound (SMILES): Cc1cccc(O)c1
InChIKey: RLSSMJSEOOYNOY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: IC50 against acetylcholinesterase; value ranges from 1-4900 nM.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 108.14, ALogP 1.7, HBA 1, HBD 1, PSA 20.23, QED 0.54
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(Cc3ccc(O)c(O)c3)cc(O)c21
InChIKey: HOIFAQLJOREXHE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[S+](C)C)c1)OC
InChIKey: HRMNYTZHPIEAJH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 560.78, ALogP 7.44, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCCCC(=N)N)C(=O)N(COC(C)=O)[C@H]2C3)c1
InChIKey: GKIHXHVLEWLVGT-XDIPAPSNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 518.66, ALogP 4.32, HBA 5, HBD 2, PSA 116.79, QED 0.2
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(Br)cc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OYNSZZLBKROPMN-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 565.45, ALogP 5.09, HBA 5, HBD 4, PSA 148.36, QED 0.18
Compound (SMILES): N=C(N)c1cccc(Oc2ccccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: FUKVFZYOSCTXRM-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 486.55, ALogP 4.33, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3ccsc3)c2)c1C
InChIKey: CBNTYLBLTVNSLD-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 601.79, ALogP 9.18, HBA 6, HBD 0, PSA 71.7, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)Sc1c(C)cccc1C
InChIKey: FQIIYEXQUKJNGI-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 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 433.75, ALogP 9.37, HBA 2, HBD 1, PSA 29.1, QED 0.18
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LNPDTQAFDNKSHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human carbonic anhydrase I (hCA I) by using esterase assay method
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 314.37, ALogP 2.96, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CC(=O)[N-]S(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1.[Na+]
InChIKey: LIZFYTAPXBZGBM-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was tested for its inhibitory activity against recombinant human Prostaglandin G/H synthase 1
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 356.4, ALogP 3.14, HBA 5, HBD 1, PSA 89.27, QED 0.78
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: RZCGFKOLPIVLDE-FQLXRVMXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human Coagulation factor Xa
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 505.62, ALogP 5.01, HBA 4, HBD 3, PSA 105.27, QED 0.16
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(Cc3cc(O)ccc3O)cc(O)c21
InChIKey: BSSFSJXTDIXIRW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.42
Compound (SMILES): O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: KWRMWQDKOGFMKP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity towards Sigma receptor site 2 in rat brain using [3H]DTG as radioligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: JSACMEPZKXJSAX-WIVRUBKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0301 nM (pChEMBL 10.520000457763672)
Descriptors: MW 3779.32
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: YSDQQAXHVYUZIW-NFMCJANESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.052 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3751.26
Compound (SMILES): CCCCCCCCCC(CCCCC(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)CCCCC(CCCCCCCCC)C(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: PAXCWRQCWFTJJH-MOEPDXAQSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 3892.51
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O)C(=O)O
InChIKey: KBHRBMKPGSFSNP-REGBAANMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.053 nM (pChEMBL 10.279999732971191)
Descriptors: MW 3907.45
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccnc(Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: UVHRIGKJFWKRMQ-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 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 390.43, ALogP 4.62, HBA 8, HBD 1, PSA 106.73, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)(Cc1ccccc1)C(N)=O
InChIKey: SAUWLAWCAKJKAX-XGLRFROISA-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 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 425.53, ALogP 2.73, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): COc1ccc(Cc2cc(O)c3c(c2)Cc2cccc(O)c2C3=O)c(OC)c1
InChIKey: JFOZKSWZIFCIDV-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 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(Cc3ccc(O)cc3)cc(O)c21
InChIKey: HAUHBQPZTRIQHF-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 332.36, ALogP 3.53, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1ccccc1
InChIKey: CYHSBOONVOVRPH-KTKRTIGZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.62, ALogP 7.85, HBA 1, HBD 2, PSA 41.13, QED 0.21
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)Oc1c(C)cccc1C
InChIKey: FWUNGMGSBSKFIO-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.62, ALogP 8.25, HBA 2, HBD 0, PSA 26.3, QED 0.12
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2C(=O)OC)c1
InChIKey: ZVZKYABQRFIIAV-RMTZWNOUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.63, ALogP 4.57, HBA 5, HBD 2, PSA 116.79, QED 0.29
Compound (SMILES): CCN(CC)C(=O)c1cccc(-c2ccc3c(c2)C[C@H]2[C@H]3[C@@H](CCCCC(=N)N)C(=O)N2CCCCCc2ccccc2)c1
InChIKey: ZIDHHXAACGJDRP-SHXLRKJTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 592.83, ALogP 7.21, HBA 3, HBD 2, PSA 90.49, QED 0.11
Compound (SMILES): N=C(N)c1cccc(OCCN(Cc2ccccc2)C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: CDXZZIBSGMZPGY-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 528.63, ALogP 4.01, HBA 5, HBD 3, PSA 139.57, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])Oc1ccccc1C[n+]1ccsc1)OC
InChIKey: NSORBJAASIBHCL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 654.85, ALogP 7.95, HBA 8, HBD 1, PSA 110.03, QED 0.06
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ccc1C
InChIKey: QILKJZOYDVAGPZ-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 = 0.07586 nM (pChEMBL 10.119999885559082)
Descriptors: MW 422.91, ALogP 3.96, HBA 4, HBD 2, PSA 57.26, QED 0.74
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCc2cccc(N3CCC3)n2)CC1
InChIKey: SEEAACXFQOFBJU-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 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 451.37, ALogP 4.33, HBA 4, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC(=O)c1c(OC)cc(OC)cc1OC
InChIKey: XYTFIMKLWHRRSU-SEYXRHQNSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.67, ALogP 7.91, HBA 5, HBD 0, PSA 53.99, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCCSC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: LHXGPZCHYSIEFF-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 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 495.77, ALogP 9.24, HBA 5, HBD 1, PSA 56.79, QED 0.17
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCCF)CC2)cc1
InChIKey: KSMXCGCEJWKWOX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 276.35, ALogP 3.01, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): N=C(N)c1cccc(OCCN(CC(=O)O)C(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: ZVDFKFOZLIUNKH-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.55, ALogP 1.89, HBA 6, HBD 4, PSA 176.87, QED 0.24
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: UFFFPMTWLAZBPB-FOIQADDNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 419.49, ALogP 2.31, HBA 6, HBD 3, PSA 123.09, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCNS(C)(=O)=O
InChIKey: LPUSYVHMGOIRQA-QVWWMRLHSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 616.83, ALogP 3.86, HBA 6, HBD 4, PSA 142.7, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCS(C)(=O)=O
InChIKey: DJIGXGLFQIIGKP-QPQHGXMVSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 615.84, ALogP 4.74, HBA 6, HBD 3, PSA 130.67, QED 0.22
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+]([O-])c2)cc1
InChIKey: RKQMFZWVILJGHL-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(=O)NCCCCCCCCC(N)=O
InChIKey: NNUWZGCKTIAODT-VCTRWQRLSA-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 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 580.77, ALogP 4.57, HBA 5, HBD 4, PSA 139.62, QED 0.2
Compound (SMILES): CN(C(=O)OC(C)(C)C)C(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PMOSFSDURALSCQ-XJDOXCRVSA-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/N=C(\NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1
InChIKey: NKKSGVVHNHRUSO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 336.89, ALogP 3.89, HBA 3, HBD 2, PSA 53.07, QED 0.46
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)C(C)C)[C@@H](C)CC)C(=O)O
InChIKey: VCXMTKYPNXKFLQ-WIVRUBKVSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0363 nM (pChEMBL 10.4399995803833)
Descriptors: MW 3778.34
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NCC(=O)O)C(=O)O
InChIKey: JZJLMMHBYNKOFZ-NFMCJANESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Potency measured using recombinant human GLP-1 receptor expressed in Baby Hamster Kidney (BHK)cells
Measurement: EC50 = 0.0364 nM (pChEMBL 10.4399995803833)
Descriptors: MW 3751.26
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(F)cc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: OGQRZBLGQNDTOI-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 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 504.54, ALogP 4.47, HBA 5, HBD 4, PSA 148.36, QED 0.22
Compound (SMILES): N=C(N)c1cccc(Oc2cc(O)ccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: QINMQXZJWXQDLT-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 502.55, ALogP 4.04, HBA 6, HBD 5, PSA 168.59, QED 0.15
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c(Oc2cccc(C(=N)N)c2)c1
InChIKey: JUQVVUSVHGHPDA-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.58, ALogP 4.34, HBA 6, HBD 4, PSA 157.59, QED 0.2
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1n(C)c(=O)n2-c1ccc(C(C)C)cc1Br
InChIKey: UNFMXFXVIKXMEV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for transfected human Corticotropin releasing factor receptor expressed in HEK 293E cells using [125I]TYR-oCRH as the displaced radioligand
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 460.42, ALogP 4.94, HBA 6, HBD 0, PSA 55.95, QED 0.5
Compound (SMILES): CCNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: DGXPRFFOVPWQOE-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 = 0.1862 nM (pChEMBL 9.729999542236328)
Descriptors: MW 422.91, ALogP 4.04, HBA 4, HBD 2, PSA 57.26, QED 0.71
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1c(OC)cc(OC)cc1OC
InChIKey: DEDKAJSKQLONJR-SEYXRHQNSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Concentration required for the in vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase (ACAT) in liver microsomes isolated from cholesterol-fed rats
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 461.69, ALogP 7.48, HBA 4, HBD 1, PSA 56.79, QED 0.16
Compound (SMILES): CNc1cccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: BGKIREVCNUFEMA-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 = 0.2042 nM (pChEMBL 9.6899995803833)
Descriptors: MW 408.88, ALogP 3.65, HBA 4, HBD 2, PSA 57.26, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1c(OC)cc(OC)cc1OC
InChIKey: HIHZVGQQVFJEPD-SEYXRHQNSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.65, ALogP 7.93, HBA 4, HBD 0, PSA 44.76, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)NCc1c(OC)cc(OC)cc1OC
InChIKey: BDXUSXBCUMZHCU-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 492.75, ALogP 7.77, HBA 4, HBD 2, PSA 68.82, QED 0.16
Compound (SMILES): NCC1c2ccccc2CCc2ccccc21
InChIKey: YJCNPACNIAQKNY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 223.32, ALogP 2.88, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): NCC1c2ccccc2-c2ccccc21
InChIKey: WFALOHNPWGVANH-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 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 195.27, ALogP 2.76, HBA 1, HBD 1, PSA 26.02, QED 0.74
Compound (SMILES): N=C(N)c1cccc(Oc2ccccc2NC(=O)c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
InChIKey: DUVLBBOBLCROSD-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 486.55, ALogP 4.33, HBA 5, HBD 4, PSA 148.36, QED 0.23
Compound (SMILES): OCCN1CCC(COc2ccc(I)cc2)CC1
InChIKey: XHNKRIKJZZBVIE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 361.22, ALogP 2.37, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=c1[nH]sc2ccccc12
InChIKey: DMSMPAJRVJJAGA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 151.19, ALogP 1.59, HBA 2, HBD 1, PSA 32.86, QED 0.61
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)c1c(C)cccc1C
InChIKey: JYWWBAWHTANRKA-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 401.68, ALogP 8.29, HBA 1, HBD 1, PSA 29.1, QED 0.25
Compound (SMILES): c1ccc2c(c1)ccc1ccccc12
InChIKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 178.23, ALogP 3.99, HBA 0, HBD 0, PSA 0, QED 0.46
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1
InChIKey: PFGVNLZDWRZPJW-OPAMFIHVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 0.623 nM (pChEMBL 9.210000038146973)
Descriptors: MW 446.51, ALogP 2.42, HBA 5, HBD 3, PSA 132.21, QED 0.16
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1
InChIKey: GJEPQTOOGGNJLG-UZUQRXQVSA-O
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 445.54, ALogP 2.61, HBA 4, HBD 3, PSA 109.15, QED 0.21
Compound (SMILES): CCCS/C(=N/C)NCc1ccc(Cl)cc1
InChIKey: AFRDHPNZKPZSOE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Ability to displace [3H]Nalpha-methylhistamine from histamine H3 receptors in homogenates of rat cerebral cortex
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 256.8, ALogP 3.56, HBA 2, HBD 1, PSA 24.39, QED 0.66
Compound (SMILES): Cc1ccccc1[N+](=O)[O-]
InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 137.14, ALogP 1.9, HBA 2, HBD 0, PSA 43.14, QED 0.44
Compound (SMILES): CCC(NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)c1cc(O)ccc1O)C(C)CC)C(=O)O
InChIKey: BCJUIXKEZBFONV-LDJGGQOZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Anti-thrombin activity by competitive enzyme assay using the fluorogenic substrate Tos-Gly-Pro-Arg-AMC at pH 8.3.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 611.76, ALogP 1.07, HBA 9, HBD 8, PSA 220.18, QED 0.08
Compound (SMILES): N/C(=N\CCC[C@H](N)CNCc1ccccc1N)N[N+](=O)[O-]
InChIKey: QUKNJUOIFWDXRP-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 309.37, ALogP -0.44, HBA 6, HBD 5, PSA 157.62, QED 0.1
Compound (SMILES): CCCCCCCCOCCOCCOc1cccc(OP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)c1OC
InChIKey: NKADNCZGGOYHNF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 607.71, ALogP 6.1, HBA 9, HBD 0, PSA 99.39, QED 0.08
Compound (SMILES): C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C
InChIKey: VDYACOATPFOZIO-UBWHGVKJSA-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 356.42, ALogP 3.77, HBA 5, HBD 0, PSA 53.99, QED 0.73
Compound (SMILES): O=C1c2c(O)cccc2Cc2cc(Cc3ccc(O)cc3O)cc(O)c21
InChIKey: GWTRYHLDEZQBFT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Inhibition of 5-lipoxygenase in bovine polymorphonuclear leukocytes
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 348.35, ALogP 3.24, HBA 5, HBD 4, PSA 97.99, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(OCC2CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HTYUTOAGQKZAEN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor binding affinity against Sigma-1 receptor from guinea pig membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.39, ALogP 4.02, HBA 4, HBD 0, PSA 55.61, QED 0.59
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C(S)=N/c1c(OC)cc(OC)cc1OC
InChIKey: JRGHTLVAIOENFA-SEYXRHQNSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 463.73, ALogP 8.71, HBA 4, HBD 1, PSA 40.05, QED 0.07
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCOC(=O)Nc1c(OC)cc(OC)cc1OC
InChIKey: RBZJEGPTTDPWBX-SEYXRHQNSA-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 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 477.69, ALogP 8.3, HBA 5, HBD 1, PSA 66.02, QED 0.15
Compound (SMILES): NCC1Cc2ccccc2-c2ccccc21
InChIKey: BKPWVASNNXQERU-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 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 209.29, ALogP 2.95, HBA 1, HBD 1, PSA 26.02, QED 0.77
Compound (SMILES): NCC1c2ccccc2C=Cc2ccccc21
InChIKey: BKZVRYQHIBSITO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells using [3H]ketanserin
Measurement: Ki = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 221.3, ALogP 3.26, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): COc1ccc2c(c1)c(C(C)N(O)C(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GMMZGDJCJCDIFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibition of 5-Lipoxygenase (ARBL) in calcium-stimulated rat basophilic leukemia cells(RBL-1)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.85, ALogP 4.13, HBA 5, HBD 2, PSA 97.79, QED 0.51
Compound (SMILES): N#Cc1ccc(OCC2CCN(CC3CC3)CC2)cc1
InChIKey: IOFBNVAOCHKHPO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor binding affinity against Sigma receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 270.38, ALogP 3.06, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCF)CC2)cc1
InChIKey: WCVQBSQHLZCNCS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 24.3 nM (pChEMBL 7.610000133514404)
Descriptors: MW 262.33, ALogP 2.62, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])Oc1cccc(C[n+]2cscc2C)c1)OC
InChIKey: OWLZBYICNZOQLV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 597.8, ALogP 7.77, HBA 7, HBD 0, PSA 80.93, QED 0.07
Compound (SMILES): COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ncc[nH]2)cc1
InChIKey: DUWBZGDVHHHCQM-AUUYWEPGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of Coagulation factor Xa
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.49, ALogP 2.51, HBA 5, HBD 4, PSA 133.95, QED 0.25
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC(C)=O)c(OC(C)=O)c3)c2)cc1OC(C)=O
InChIKey: NBQMVPXMXSILFE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 = 43200 nM (pChEMBL 4.369999885559082)
Descriptors: MW 548.5, ALogP 3.89, HBA 10, HBD 2, PSA 163.4, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: AJKDXRGCWFSRHR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 348.36, ALogP 3.6, HBA 4, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2ccc(NC(=O)c3ccc(OC(C)=O)cc3)cc2)cc1
InChIKey: LXNIBNWEJCYJAD-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.43, ALogP 4.04, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): CC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(OC(C)=O)cc3)c2)cc1
InChIKey: YJSFCFUKKGRYIS-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibitory concentration against relaxation activity of DNA topoisomerase I by detecting the conversion of supercoiled pBR322 DNA to its relaxed form
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.43, ALogP 4.04, HBA 6, HBD 2, PSA 110.8, QED 0.45
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccccc3)c(O)c21
InChIKey: VLANQHJDTIAJEM-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 316.36, ALogP 3.82, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): O=C1c2c(O)cccc2Cc2ccc(Cc3ccccc3O)c(O)c21
InChIKey: VVNCCCXQSQLSNG-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 332.36, ALogP 3.53, HBA 4, HBD 3, PSA 77.76, QED 0.52
Compound (SMILES): COc1ccc(Cc2ccc3c(c2O)C(=O)c2c(O)cccc2C3)c(OC)c1
InChIKey: XGSVKTIOLOESJM-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 376.41, ALogP 3.84, HBA 5, HBD 2, PSA 75.99, QED 0.57
Compound (SMILES): N#Cc1cccc(CN2CCC(COc3ccc(I)cc3)CC2)c1
InChIKey: KDVKKNQDUOOCON-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity at sigma-1 receptor by measuring its ability to displace [3H](+)-pentazocine from guinea pig membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 432.31, ALogP 4.45, HBA 3, HBD 0, PSA 36.26, QED 0.66
Compound (SMILES): CCCCCCCCCCCCOc1cccc(OCC(COP(=O)([O-])Oc2cccc(C[n+]3csc(C)c3)c2)OCC)c1C
InChIKey: QEISJUQKAXODRL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF induced platelet aggregation in rabbit
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 661.84, ALogP 8.35, HBA 8, HBD 0, PSA 90.16, QED 0.05
Compound (SMILES): N#Cc1ccc(OCC2CCN(C/C=C/I)CC2)cc1
InChIKey: QJRRQEZUOGOHQN-UNXLUWIOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor binding affinity against Sigma-1 receptor from guinea pig membranes
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 382.24, ALogP 3.6, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): COCC(COC)n1nnc2c(Nc3c(C)cc(C)cc3Cl)nc(C)cc21.CS(=O)(=O)O
InChIKey: PGYYZEKTXZRSPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Compound was tested for the binding affinity to human corticotropin releasing factor receptor
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 389.89, ALogP 3.98, HBA 7, HBD 1, PSA 74.09, QED 0.66