lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Cl)cccc1N1CCN(CCCNC(=O)c2nc(C)n(-c3ccccc3F)c2C)CC1
InChIKey: FPVNLHBKJTWGSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 484.02, ALogP 4.53, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): O=C(CCc1ccncc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DABHNIFLGYAFIA-OUBLWOLJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 475.59, ALogP 2.47, HBA 6, HBD 3, PSA 94.92, QED 0.59
Compound (SMILES): Cc1cc(C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)ccn1
InChIKey: ZTGDWDNXGYCMFI-XGTKUTNFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 461.56, ALogP 2.46, HBA 6, HBD 3, PSA 94.92, QED 0.65
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C
InChIKey: VLJJUAAYWAAFPF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 425.62, ALogP 3.71, HBA 5, HBD 1, PSA 53.4, QED 0.66
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCCC3)c2c1)c1cccs1
InChIKey: DDHBYBSCEWKJLW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.51, ALogP 4.23, HBA 4, HBD 1, PSA 46.55, QED 0.53
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1ccoc1
InChIKey: VYTLCNSINNARDN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Br
InChIKey: BFKXECRCGFSREC-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 526.43, ALogP 2.91, HBA 6, HBD 3, PSA 94.92, QED 0.57
Compound (SMILES): CN(C)CCn1ccc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: COMLTLNNOUKOBL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 312.44, ALogP 3.3, HBA 4, HBD 1, PSA 46.55, QED 0.58
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3nc(C(C)C)n(-c4ccccc4)c3C)CC2)c1C
InChIKey: DGDZAQYQPGLDNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 473.67, ALogP 4.86, HBA 5, HBD 1, PSA 53.4, QED 0.47
Compound (SMILES): N/C(=N\c1ccc2ccn(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: DUNBLEBIUURXSN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.51, ALogP 3.46, HBA 5, HBD 1, PSA 55.78, QED 0.54
Compound (SMILES): NC1CCc2cccc(-c3ccccc3)c2CC1=O
InChIKey: OCPQVXLDVBEGMQ-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 expressed in baculovirus infected sf9 cells using L-AMC as substrate incubated for 5 to 10 mins by Michaelis-Menten analysis
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 251.33, ALogP 2.74, HBA 2, HBD 1, PSA 43.09, QED 0.79
Compound (SMILES): CCCc1nc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc(OC)cc1
InChIKey: NUEJBTILNWQDFU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 544.53, ALogP 5.39, HBA 6, HBD 1, PSA 62.63, QED 0.35
Compound (SMILES): NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O
InChIKey: XFZZDIHCNHYESF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Mus musculus
UniProt: P97449
Assay: Inhibition of mouse APN using L-leucine-p-nitroanilide as substrate measured every 10 mins for 2 hrs by spectrophotometric analysis
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 330.23, ALogP 3.5, HBA 2, HBD 1, PSA 43.09, QED 0.81
Compound (SMILES): COc1ccccc1-n1c(C)nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: MMAQGTSQMRXGFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 52.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.47, ALogP 3.72, HBA 7, HBD 2, PSA 82.86, QED 0.46
Compound (SMILES): Cc1nc(C(=O)NCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)c(C)n1-c1ccc2c(c1)OCCO2
InChIKey: BZMIPAGTGZJILI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding Assay: For serotonin 5-HT2A binding, an aliquot of human recombinant serotonin 5-HT2A receptor (PerkinElmer Life and Analytical Sciences, USA) expressed in CHO-K1 cells (5 ug/well) and 1 nM [3H]Ketanserin (PerkinElmer) were used in the presence of mianserin (20 uM) as a nonspecific. The reaction mixture was incubated for 60 min at 27Â° C. using 50 mM Tris-HCl (pH 7.4) buffer containing 4 mM CaCl2 and 0.1% ascorbic acid, and harvested through filtermate A glass fiber filter (Wallac, Finland) presoaked in 0.5% polyethyleneimine (PEI) by microbeta filtermate-96 harvester (PerkinElmer) to terminate the reaction, and then washed with ice cold 50 mM Tris-HCl buffer solution (pH 7.4). The filter was then covered with MeltiLex, sealed in a sample bag, dried in an oven. The radioactivity retained in the filter was finally counted using MicroBeta Plus (Wallac). For serotonin 5-HT2C binding, frozen membranes from stable CHO-K1 cell line expressing the human recombinant 5-HT2C receptor.
Measurement: IC50 = 94.3 nM (pChEMBL 7.03000020980835)
Descriptors: MW 560.48, ALogP 3.48, HBA 8, HBD 2, PSA 92.09, QED 0.46
Compound (SMILES): O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccncc1Cl
InChIKey: ONJTWDURXBBJFB-HJUABUFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP-gammaS binding
Measurement: EC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 481.98, ALogP 2.8, HBA 6, HBD 3, PSA 94.92, QED 0.62
Compound (SMILES): CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
InChIKey: QADPYRIHXKWUSV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Biochemical Kinase Assay : Recombinant FGFR1 (2.5 nM), or FGFR4 (12 nM) was prepared as a mixture with substrate KKKSPGEYVNIEFG (SEQ ID NO:1) (20 μM, FGFR1 substrate); Poly [E,Y]4:1 (0.2 mg/ml, FGFR2,3,4 substrate)] in kinase reaction buffer (20 mM HEPES-HCl, pH 7.5, 10 mM MgCl2, 2 mM MnCl2, 1 mM EGTA, 0.02% Brij35, 0.1 mM Na3VO4, 0.02 mg/ml BSA, 2 mM DTT, and 1% DMSO). Compound was added to the enzyme/substrate mixture using acoustic technology and pre-incubated for 0, 15, or 60 minutes at room temperature. After compound pre-incubation, 33P-γ-ATP was added at a final concentration of 10 μM to initiate kinase reactions. Reactions were incubated for 120 minutes at room temperature.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 560.49, ALogP 5.35, HBA 8, HBD 2, PSA 95.09, QED 0.38
Compound (SMILES): CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O
InChIKey: UIKDPMGTFQHKLC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 349.43, ALogP 2.88, HBA 4, HBD 2, PSA 91.11, QED 0.74
Compound (SMILES): CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1
InChIKey: NWTBSNRXLAQQRO-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 354.45, ALogP 0.81, HBA 5, HBD 4, PSA 126.53, QED 0.29
Compound (SMILES): COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZHWCVAXYZZACNH-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of T-type calcium channel alpha1G expressed in human HEK293 cells assessed as KCl-induced depolarization after 60 mins by FDSS6000 assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 494.51, ALogP 3.91, HBA 6, HBD 1, PSA 77.1, QED 0.56
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CCC(=O)O)C2
InChIKey: KYDLFNMKNFOMEK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at human S1P5 receptor expressed in CHO-K1 aequorin cells assessed as calcium accumulation of by luminescence assay in presence of cofactor coelenterazine
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 446.51, ALogP 4.2, HBA 7, HBD 1, PSA 112.48, QED 0.57
Compound (SMILES): CC(C)Oc1ncc(-c2nc(-c3ccc4c(c3)CCNCC4)no2)cc1C#N
InChIKey: BVAJDOKRKXCEOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 375.43, ALogP 3.15, HBA 7, HBD 1, PSA 96.86, QED 0.75
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(CC(=O)N[C@@H](C)CO)C2
InChIKey: VTHJWDKDWWJBFE-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.58, ALogP 3.23, HBA 8, HBD 2, PSA 124.51, QED 0.49
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)CC4)no2)cc1C#N
InChIKey: MSPRXNQLTFALLV-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 448.52, ALogP 2.82, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCCCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: POKYNGYPBLSLFO-OQKWZONESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-WIN 55,212-2 from human CB2 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 419.55, ALogP 4.47, HBA 5, HBD 0, PSA 66.1, QED 0.55
Compound (SMILES): CCOC(=O)/C(=C/c1cn(CCN2CCCCC2)c2ccccc12)C(=O)c1ccccc1
InChIKey: DSKDBMUPKFMBDZ-LYBHJNIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.96, HBA 5, HBD 0, PSA 51.54, QED 0.17
Compound (SMILES): N#C/C(=C\c1cn(CCN2CCOCC2)c2ccccc12)S(=O)(=O)c1ccccc1
InChIKey: SRTMLRVZSLOOCF-LTGZKZEYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP-55,940 from human CB1 receptor expressed in human HEK293 cells after 90 mins by radioligand assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.52, ALogP 3.31, HBA 6, HBD 0, PSA 75.33, QED 0.57
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: HHXXSKSTEDUBOM-MQFFCBPRSA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1244.15
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: KNSNIMFBLSWAKH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.5, ALogP 2.61, HBA 9, HBD 2, PSA 124.87, QED 0.56
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)cnc2c1CCN(C(CO)CO)C2
InChIKey: MVGFNFSGZKTVHD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 449.51, ALogP 2.48, HBA 9, HBD 2, PSA 128.53, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(C(CO)CO)C4)no2)cc1C#N
InChIKey: CRBLLNHYYCHVFC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in RBL cells assessed as [35S]GTPgammaS binding after 3 hrs by radiometric assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 434.5, ALogP 2.77, HBA 8, HBD 2, PSA 115.64, QED 0.58
Compound (SMILES): Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)C2
InChIKey: GOJFPSNMWCYOTJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.52, ALogP 3.08, HBA 8, HBD 2, PSA 115.64, QED 0.57
Compound (SMILES): COc1cc(OC)cc(C(=O)NCC2(C(=O)O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.Cl
InChIKey: FUYNHWXRPVETKE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 12080 nM (pChEMBL 4.920000076293945)
Descriptors: MW 480.48, ALogP 3.82, HBA 5, HBD 2, PSA 88.1, QED 0.6
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCC(O)CC3)c(O)c(O)c(O)c12
InChIKey: HERQHVGZVXIZFB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 91540 nM (pChEMBL 4.039999961853027)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): CC1CCCCN1Cc1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: RXMXCZDBFKUQIM-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 99660 nM (pChEMBL 4)
Descriptors: MW 381.43, ALogP 3.95, HBA 6, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCCC(O)C3)c(O)c(O)c(O)c12
InChIKey: AUFAAUAWYPNKGY-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 68220 nM (pChEMBL 4.170000076293945)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: HJKHNOCKPCJDJX-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 83700 nM (pChEMBL 4.079999923706055)
Descriptors: MW 381.43, ALogP 3.08, HBA 6, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCCCC3)c(O)cc(O)c12
InChIKey: OLLXXURQYVYKQL-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 62870 nM (pChEMBL 4.199999809265137)
Descriptors: MW 383.4, ALogP 3.27, HBA 7, HBD 4, PSA 114.37, QED 0.51
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCCC(O)C3)c(O)cc(O)c12
InChIKey: DTHDZWSVDGQKHP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 63630 nM (pChEMBL 4.199999809265137)
Descriptors: MW 399.4, ALogP 2.24, HBA 8, HBD 5, PSA 134.6, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: SULGNPQRNRWMFG-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 64210 nM (pChEMBL 4.190000057220459)
Descriptors: MW 413.43, ALogP 2.49, HBA 8, HBD 5, PSA 134.6, QED 0.41
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIKey: MLZQXXWVMYPHDQ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 81870 nM (pChEMBL 4.090000152587891)
Descriptors: MW 385.37, ALogP 2.11, HBA 8, HBD 4, PSA 123.6, QED 0.51
Compound (SMILES): CN1CCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)CC1
InChIKey: NUUFSPDMNRIGGO-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 53820 nM (pChEMBL 4.269999980926514)
Descriptors: MW 398.42, ALogP 2.03, HBA 8, HBD 4, PSA 117.61, QED 0.5
Compound (SMILES): C[C@@H]1COC[C@H](C)N1Cc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12
InChIKey: BVJOFMBWCVRLOU-TXEJJXNPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 43460 nM (pChEMBL 4.360000133514404)
Descriptors: MW 413.43, ALogP 2.89, HBA 8, HBD 4, PSA 123.6, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCOCC3)c(O)cc(O)c12
InChIKey: HPZGQQLASBQAHD-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 50490 nM (pChEMBL 4.300000190734863)
Descriptors: MW 369.37, ALogP 2.41, HBA 7, HBD 3, PSA 103.37, QED 0.65
Compound (SMILES): CC1CCCN(Cc2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C1
InChIKey: WISJEXBAGFPBGB-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 52470 nM (pChEMBL 4.28000020980835)
Descriptors: MW 381.43, ALogP 3.81, HBA 6, HBD 3, PSA 94.14, QED 0.64
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCN(Cc4ccccc4)CC3)c(O)cc(O)c12
InChIKey: ICPYGXSWANWTMJ-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 48540 nM (pChEMBL 4.309999942779541)
Descriptors: MW 458.51, ALogP 3.89, HBA 7, HBD 3, PSA 97.38, QED 0.42
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3[C@H](O)COC[C@@H]3O)c(O)cc(O)c12
InChIKey: FSCFQBKLMFYTNN-HDICACEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 63950 nM (pChEMBL 4.190000057220459)
Descriptors: MW 401.37, ALogP 1.05, HBA 9, HBD 5, PSA 143.83, QED 0.43
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(Cc4ccccc4)CC3)c(O)cc(O)c12
InChIKey: GDVSQKWQLJCJIR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 46110 nM (pChEMBL 4.340000152587891)
Descriptors: MW 457.53, ALogP 5.03, HBA 6, HBD 3, PSA 94.14, QED 0.39
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCCC(O)C3)c(O)cc(O)c12
InChIKey: GANKLHMMHRCRMH-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 45350 nM (pChEMBL 4.340000152587891)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.55
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC(CO)CC3)c(O)cc(O)c12
InChIKey: YWKNDUOUXKTDLA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 40910 nM (pChEMBL 4.389999866485596)
Descriptors: MW 397.43, ALogP 2.78, HBA 7, HBD 4, PSA 114.37, QED 0.54
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCCC3)c(O)cc(O)c12
InChIKey: CEPLOKHNYMITOR-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 44470 nM (pChEMBL 4.349999904632568)
Descriptors: MW 353.37, ALogP 3.17, HBA 6, HBD 3, PSA 94.14, QED 0.67
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2c(CN3CCC[C@H]3CO)c(O)cc(O)c12
InChIKey: NOSNUBCGTQGZEP-ZDUSSCGKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus A/PR/8/34(H1N1) neuraminidase assessed as fluorescent product using MUNANA as substrate after 60 mins by fluorescence analysis
Measurement: IC50 = 49710 nM (pChEMBL 4.300000190734863)
Descriptors: MW 383.4, ALogP 2.53, HBA 7, HBD 4, PSA 114.37, QED 0.55
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: SDAJURZKWKZNKX-GNBALSSESA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 831.78, ALogP -7.99, HBA 21, HBD 13, PSA 388.35, QED 0.06
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccc2ccccc12
InChIKey: KSPCSLLIKPNJLI-XUTJKUGGSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 535.76, ALogP 6.56, HBA 6, HBD 2, PSA 71.09, QED 0.29
Compound (SMILES): Cn1cnc(S(=O)(=O)NC[C@H]2CC[C@H](Nc3nc4c(s3)CCSc3ccccc3-4)CC2)c1
InChIKey: RDZDUCYYNHXVJR-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 489.69, ALogP 4.14, HBA 8, HBD 2, PSA 88.91, QED 0.54
Compound (SMILES): O=S(=O)(NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1)c1cccs1
InChIKey: SILSIRUUAVFJPH-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 491.73, ALogP 5.47, HBA 7, HBD 2, PSA 71.09, QED 0.48
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: UWSBTSAJZMIHBL-HDJSIYSDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.63, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.76
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
InChIKey: KXXRJPLVGJYKNI-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 437.66, ALogP 4.37, HBA 6, HBD 2, PSA 71.09, QED 0.7
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: BEXYVJZINGOUCZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 397.54, ALogP 3.57, HBA 5, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: SGGBULVSXBNZCT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 425.6, ALogP 4.35, HBA 5, HBD 2, PSA 71.09, QED 0.59
Compound (SMILES): O=S(=O)(CC(F)(F)F)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: VPTZFIMHOQNVSK-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 465.54, ALogP 4.5, HBA 5, HBD 2, PSA 71.09, QED 0.42
Compound (SMILES): CCS(=O)(=O)NCCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: NHZONZJBEYDOIY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 411.57, ALogP 3.96, HBA 5, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): CS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIKey: UGPGVMFORUSXDJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 397.59, ALogP 3.59, HBA 6, HBD 2, PSA 71.09, QED 0.67
Compound (SMILES): CCS(=O)(=O)NCCCCCNc1nc2c(s1)CCSc1ccccc1-2
InChIKey: WENDLSLEOSIVLM-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 411.62, ALogP 3.98, HBA 6, HBD 2, PSA 71.09, QED 0.61
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: XKJCSUZLEZLYSO-SHTZXODSSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 409.55, ALogP 3.71, HBA 5, HBD 2, PSA 71.09, QED 0.81
Compound (SMILES): O=S(=O)(CC(F)(F)F)NCCCCNc1nc2c(s1)CCCc1ccc(F)cc1-2
InChIKey: LSOXJBOIOVVGQF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.51, ALogP 4.11, HBA 5, HBD 2, PSA 71.09, QED 0.47
Compound (SMILES): CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCOc2ccccc2-3)CC1
InChIKey: FIXIEKBXGIPZOK-HDJSIYSDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonist activity at human NPY5 receptor assessed as calcium mobilization by FLIPR assay
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 407.56, ALogP 3.26, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccccc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: FQTORGWOPKRRIE-YJQKFOBRSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 934.9, ALogP -6.55, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(Cl)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: OLURXRBSXPSUOW-LVEDWRNASA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 969.34, ALogP -5.9, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: CSGVLVZPZILAMK-LVEDWRNASA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 952.89, ALogP -6.41, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: DRRHTBUJSWLBFE-CCQOYGCXSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 831.78, ALogP -7.99, HBA 21, HBD 13, PSA 388.35, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(Cl)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: OBYZATOAFUVGER-SQFITOLPSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 969.34, ALogP -5.9, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c3ccc(F)cc3)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O.[Na+]
InChIKey: DJJUFBQWUFUKJN-SQFITOLPSA-M
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1760 nM (pChEMBL 5.75)
Descriptors: MW 952.89, ALogP -6.41, HBA 21, HBD 13, PSA 397.22, QED 0.06
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: LQUPZEDLAFRGKS-YELLKPNESA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1123.03
Compound (SMILES): COC(=O)[C@@H](NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(F)cc4)O3)[C@H]2O)[C@H]1NC(C)=O.[Na+].[Na+]
InChIKey: IOYVTELKDSTBKW-MQFFCBPRSA-L
Target: Myelin-associated glycoprotein (SINGLE PROTEIN), Homo sapiens
UniProt: P20916
Assay: Binding affinity to wild type MAG at 400 uM by Isothermal titration calorimetry
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 1244.15
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: SSWSLPCUNMAUSZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 393.44, ALogP 2.45, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Cl.O=C(O)CN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: ZLYJDZGAMYRBMF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 365.39, ALogP 1.62, HBA 4, HBD 3, PSA 98.74, QED 0.76
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O
InChIKey: BBWKZZPNNLEBAU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.45, ALogP 2.23, HBA 4, HBD 3, PSA 98.74, QED 0.65
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc(C4CCNCC4)cc3)cc2C1=O
InChIKey: JNAHDNDQSUGXPO-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 407.47, ALogP 2.84, HBA 4, HBD 3, PSA 98.74, QED 0.68
Compound (SMILES): Cl.O=C(O)CCN1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O
InChIKey: HUGQZSJOLXZACT-UHFFFAOYSA-N
Target: Integrin alpha-2/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P17301
Assay: Displacement of FITC-labeled fibrinogen from alpha2beta3 in human platelets
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 379.42, ALogP 2.02, HBA 4, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)CCCC3CCNCC3)cc2C1=O.Cl
InChIKey: MVAPRARLGZLDBX-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.48, ALogP 2.61, HBA 4, HBD 3, PSA 98.74, QED 0.64
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc(N4CCNCC4)cc3)cc2C1=O.Cl
InChIKey: DSAMJFLLUBEPQJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 422.49, ALogP 2.17, HBA 5, HBD 3, PSA 101.98, QED 0.66
Compound (SMILES): CC(CC(=O)O)N1Cc2ccc(NC(=O)c3ccc4c(c3)CNCC4)cc2C1=O.Cl
InChIKey: PLPQUBBLGBDIKT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 receptor in human platelets by flow cytometry
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 393.44, ALogP 2.4, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): Nc1ncnc2c1sc1ccccc12
InChIKey: UWAHPYYKKCDGEN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate and [gamma32P]ATP after 30 mins by scintillation counting
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 201.25, ALogP 2.43, HBA 4, HBD 1, PSA 51.8, QED 0.61
Compound (SMILES): CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCN1CCN(C)CC1
InChIKey: MKMVBGHBAXVMGI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei S427 by DTNB-coupled spectrophotometric assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 382.94, ALogP 4.04, HBA 4, HBD 0, PSA 22.08, QED 0.8
Compound (SMILES): COc1ccc(-c2sc3ncnc(N)c3c2C)cc1OC
InChIKey: PLSQZNYFZHLXEU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 301.37, ALogP 3.27, HBA 6, HBD 1, PSA 70.26, QED 0.8
Compound (SMILES): Nc1ncnc2sc3c(c12)Cc1ccccc1-3
InChIKey: MVRGPOVOTMDPGM-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 239.3, ALogP 2.84, HBA 4, HBD 1, PSA 51.8, QED 0.51
Compound (SMILES): CCOC(=O)C1CCc2c(sc3ncnc(N)c23)C1
InChIKey: UXLTXMSJJVKYIS-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 277.35, ALogP 1.94, HBA 6, HBD 1, PSA 78.1, QED 0.85
Compound (SMILES): NC(=O)C1CCc2c(sc3ncnc(N)c23)C1
InChIKey: UWMCRKLQIMNHGN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 248.31, ALogP 0.86, HBA 5, HBD 2, PSA 94.89, QED 0.78
Compound (SMILES): Nc1ncnc2sc3c(c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: BNYVOWLGZREVPF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 318.4, ALogP 1.24, HBA 6, HBD 1, PSA 81.34, QED 0.86
Compound (SMILES): Nc1ncnc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIKey: CWBMJRMRBYLMQG-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 296.4, ALogP 2.83, HBA 5, HBD 1, PSA 55.04, QED 0.79
Compound (SMILES): CC1(C)CCc2c(sc3ncnc(N)c23)C1
InChIKey: UWGMGZUDNCESBU-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 233.34, ALogP 2.79, HBA 4, HBD 1, PSA 51.8, QED 0.76
Compound (SMILES): Nc1ncnc2sc3c(c12)CCOC3
InChIKey: NAHUCSQAENCUOF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 207.26, ALogP 1.35, HBA 5, HBD 1, PSA 61.03, QED 0.71
Compound (SMILES): Nc1ncnc2sc3c(c12)CCc1ccccc1-3
InChIKey: WOXYHDZNBGWQNZ-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 using cofilin-2 as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 253.33, ALogP 3.04, HBA 4, HBD 1, PSA 51.8, QED 0.67