lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1-n1cc2c(n1)c(N)nc1ccccc12
InChIKey: AHOSTJOZMPTPLO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CC(C)(C)C(=O)OCC(C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1)Cc1ccc(C(C)(C)C)cc1
InChIKey: LRMVHBKSTFKTLA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 547.79, ALogP 5.18, HBA 5, HBD 3, PSA 96.86, QED 0.16
Compound (SMILES): Cc1ccc(CC(CN/C(S)=N/Cc2ccc(CNS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: KCKPPZGMDMBRQY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 533.76, ALogP 4.18, HBA 5, HBD 3, PSA 96.86, QED 0.17
Compound (SMILES): c1ccc(CNc2nc3ccccc3c3cn(-c4ccccc4)nc23)cc1
InChIKey: FDAGQFXWOKXHTR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.43, ALogP 5.19, HBA 4, HBD 1, PSA 42.74, QED 0.49
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIKey: WOGLMDYDUDVFKM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 546.51, ALogP 7.13, HBA 3, HBD 0, PSA 42.31, QED 0.26
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3)n(C)c(=O)c2cc1C
InChIKey: GMYQERSHEPCLFH-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 425.53, ALogP 5.49, HBA 3, HBD 1, PSA 54.34, QED 0.47
Compound (SMILES): C[n+]1ccc(/C=N/c2cccc3ccccc23)cc1
InChIKey: WNMPSZZSLIIBFC-QGOAFFKASA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 247.32, ALogP 3.41, HBA 1, HBD 0, PSA 16.24, QED 0.49
Compound (SMILES): Cc1c[n+](C)ccc1/C=C/c1ccccc1
InChIKey: LIVZHIDDMNCDIE-CMDGGOBGSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 210.3, ALogP 2.99, HBA 0, HBD 0, PSA 3.88, QED 0.67
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2)c2cccnc2c(=O)n1C
InChIKey: NGUROMNMBRTEKF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 519.45, ALogP 5.91, HBA 4, HBD 0, PSA 55.2, QED 0.32
Compound (SMILES): COc1cc(OC)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: VOVMHYNMHACKON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 304.32, ALogP 3.7, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)[C@H](O)[C@@]3(O)C2)ccc1O
InChIKey: NRTAJVBNDMCNMO-ZTCDFJBOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 690.79, ALogP 3.59, HBA 11, HBD 4, PSA 169.05, QED 0.17
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(N)=O)C1c1ccccc1Cl
InChIKey: FHIKDSJVFFWRMC-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 528.01, ALogP 4.8, HBA 7, HBD 2, PSA 112.13, QED 0.35
Compound (SMILES): Cc1ccc(CN)cc1NC(=O)CN1CCCCC(NC(=O)c2ccc(-c3ccccc3)cc2)C1=O
InChIKey: BVTOALZLIBJPNB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of human trypsin
Measurement: IC50 > 450 nM (pChEMBL 6.3470001220703125)
Descriptors: MW 484.6, ALogP 3.87, HBA 4, HBD 3, PSA 104.53, QED 0.47
Compound (SMILES): Nc1ccc(SC2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
InChIKey: ADKAMMRGIBOIAN-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 349.41, ALogP 4.11, HBA 5, HBD 3, PSA 83.55, QED 0.61
Compound (SMILES): COc1cc(Cl)ccc1CN1CCN(CC(=O)N2c3ccccc3C[C@H]2C)CC1
InChIKey: HMRRDGDXTNUCPS-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.95, ALogP 3.44, HBA 4, HBD 0, PSA 36.02, QED 0.75
Compound (SMILES): O=C(NO)C1COC(c2ccc(Br)cc2)=N1
InChIKey: UWNPCBMUACWJFQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 285.1, ALogP 1.1, HBA 4, HBD 2, PSA 70.92, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4c(C)nc(C)cc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: NRYZMEHQGXQXSA-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 633.15, ALogP 6.97, HBA 8, HBD 2, PSA 111.03, QED 0.19
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(O)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: ALODDZNMHPILEN-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 607.07, ALogP 5.75, HBA 9, HBD 3, PSA 131.26, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SIFJSUVNYAKESG-FOTWVXDPSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 919.09, ALogP 4.93, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCNC(=O)Nc1ccccc1C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IHBIJADDDDFNAJ-BBACVFHCSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 796.93, ALogP 2.9, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OHDXPYVPMSQWLS-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 826.95, ALogP 3.51, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZTESUZUASFFSGQ-BQYLNSIHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 840.98, ALogP 3.76, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: JSFFLLDJEBKEEG-PMCGTUGOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 919.09, ALogP 5.07, HBA 8, HBD 8, PSA 254.15, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GJPJKRUMWUUTLI-YKKXUYLKSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 859, ALogP 3.74, HBA 7, HBD 8, PSA 244.92, QED 0.05
Compound (SMILES): Cc1c(C2=NC(C(=O)NO)CS2)cnn1-c1ccccc1
InChIKey: WIMHUDGKYCTICE-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 302.36, ALogP 1.55, HBA 6, HBD 2, PSA 79.51, QED 0.67
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3nc(C)cc3C)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1Cl
InChIKey: PBLGHOTYJZCHFL-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 568.08, ALogP 6.11, HBA 7, HBD 2, PSA 98.14, QED 0.26
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2cn(-c3ccccc3)nc12
InChIKey: BOZNYPXCUUMRPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 86.1 nM (pChEMBL 7.070000171661377)
Descriptors: MW 294.75, ALogP 3.81, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: IOACPIKKSGPKPW-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 504.47, ALogP 6.88, HBA 3, HBD 0, PSA 25.24, QED 0.28
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cc(-c3ccccc3)ccc1CC2.[Na+]
InChIKey: MVJWZTBTYVEFRL-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 369.39, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): Oc1ncccc1C(C#CC1CC1)(OCc1cccnc1)C(F)(F)F
InChIKey: DPMJDHCVDUDNHY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 25.56 nM (pChEMBL 7.590000152587891)
Descriptors: MW 348.32, ALogP 3.57, HBA 4, HBD 1, PSA 55.24, QED 0.86
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cccc(Oc3ccccc3)c1CC2.[Na+]
InChIKey: HJLGLMBSHLNCAQ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 385.39, ALogP 5.63, HBA 3, HBD 1, PSA 59.42, QED 0.5
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(C(F)(F)F)cc13)-c1ccc(-c3ccccc3)cc1CC2.[Na+]
InChIKey: JPQSBBFWACYXRA-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 419.4, ALogP 6.38, HBA 2, HBD 1, PSA 50.19, QED 0.41
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CC2.[Na+]
InChIKey: IWWHYKOTAAICBZ-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 369.39, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): CCOc1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: VFQGGPSTVKFAKV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 288.32, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.9
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)O)C1c1ccccc1Cl
InChIKey: XEQNKUQWDCUQLR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529, ALogP 5.4, HBA 7, HBD 2, PSA 106.34, QED 0.32
Compound (SMILES): CC(C1=C(O)OC(C(=O)NCCc2ccc(Cl)cc2)(C(C)C)C1=O)c1ccccc1
InChIKey: GXUJLMNKFCZNDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 427.93, ALogP 4.57, HBA 4, HBD 2, PSA 75.63, QED 0.63
Compound (SMILES): O=C(NCc1cc(F)ccc1F)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)CC1
InChIKey: ATODTSRMPBDUGC-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.64, ALogP 4.03, HBA 6, HBD 5, PSA 106.09, QED 0.22
Compound (SMILES): COc1ccccc1CNC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIKey: NYYCJMICKJQGAQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.46, ALogP 4.14, HBA 4, HBD 1, PSA 60.33, QED 0.55
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CSc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIKey: FSEUESREWMNNGG-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 401.46, ALogP 6.32, HBA 3, HBD 1, PSA 50.19, QED 0.43
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(F)(F)F)SC1(C)C
InChIKey: SRJPSKNGOVFEQC-FXDWKFNTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 890.97, ALogP 1.65, HBA 10, HBD 8, PSA 198.66, QED 0.09
Compound (SMILES): CN(C)C(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1N[C@@H](C(=O)NCCNC(=O)[C@@H]2N[C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)N(C)C)SC2(C)C)C(C)(C)S1
InChIKey: ONTDUWVAEQZOGD-VPKQJOIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 783.03, ALogP 0.47, HBA 10, HBD 6, PSA 181.08, QED 0.14
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)CCc3ccccc3)n(C)c(=O)c2cc1C
InChIKey: KXDFNFPRYVPCBY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 439.56, ALogP 5.53, HBA 3, HBD 1, PSA 54.34, QED 0.44
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(NC(=O)N(C)Cc3ccccc3Cl)n(C)c(=O)c2cc1C
InChIKey: FVYJZIDKUKSJMY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 459.98, ALogP 6.14, HBA 3, HBD 1, PSA 54.34, QED 0.4
Compound (SMILES): C[C@@H]1Cc2ccccc2N1C(=O)CN1CCN(Cc2ccccc2F)CC1
InChIKey: QVQNYZMNWDLQTI-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine type 2 receptor was determined by displacement assays using [3H]-YM 09151 as the competitive ligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 367.47, ALogP 2.92, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): O=C1Cc2ccccc2N1CCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: SILRNATUEGXXED-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki = 1642 nM (pChEMBL 5.789999961853027)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)c2ccccc2-c2ccccc2)C(=O)NCC(=O)O)SC1(C)C
InChIKey: JQBRNXDUXTYTKY-PEPUJIJLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 967.14, ALogP 2.17, HBA 12, HBD 10, PSA 273.26, QED 0.06
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)O)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCC(=O)O)SC1(C)C
InChIKey: XHDOJHIGYFGOND-HTCODBRUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 843, ALogP -1.31, HBA 12, HBD 10, PSA 273.26, QED 0.07
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)N=C(C)/C(=C(/O)OC)C1c1ccccc1Cl
InChIKey: WEERJQGKCDGLBG-XLVZBRSZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 543.02, ALogP 6.33, HBA 8, HBD 1, PSA 98.83, QED 0.23
Compound (SMILES): Cc1ccc(-n2cc3c(n2)c(N)nc2ccccc23)cc1
InChIKey: XVEJYBYRDZTECS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Displacement of specific [3H]CHA binding at adenosine A1 receptor in bovine brain membranes
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 274.33, ALogP 3.46, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)c4ccc(N=[N+]=[N-])cc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: IMIWUIFNGWDRQW-HAXZFOHVSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 715.76, ALogP 4.82, HBA 12, HBD 3, PSA 214.65, QED 0.08
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccc(F)cc2)c2ccccc2c(=O)n1C
InChIKey: ZLBVSSWQRYZKCR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 536.45, ALogP 6.65, HBA 3, HBD 0, PSA 42.31, QED 0.27
Compound (SMILES): Cc1ccc(-c2ccc3c(c2)CCc2c-3nc3ccc(F)cc3c2C(=O)[O-])cc1.[Na+]
InChIKey: LKYMCVIQHBQMFA-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.42, ALogP 5.81, HBA 2, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc(Br)c3)cnn12
InChIKey: AMDJHJJNKSGMBL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 372.25, ALogP 4.59, HBA 5, HBD 1, PSA 50.42, QED 0.56
Compound (SMILES): Oc1ncccc1C(/C=C/c1ccccc1)(OCc1ccccc1)C(F)(F)F
InChIKey: SRJQGWRGTNXGQP-BUHFOSPRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 43.89 nM (pChEMBL 7.360000133514404)
Descriptors: MW 385.38, ALogP 5.48, HBA 3, HBD 1, PSA 42.35, QED 0.61
Compound (SMILES): C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1
InChIKey: FJFKCRZPKGCGJE-MDZDMXLPSA-N
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of Choline Acetyltransferase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.33, ALogP 3.83, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1cccc(-c3ccccc3)c1CC2.[Na+]
InChIKey: FAGDTWWJLHKWIK-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 369.39, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): COc1cccc(-c2cnn3c(O)c(-c4ccsc4)cnc23)c1
InChIKey: JCJJDNOHBGPHAF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCc4cc(F)ccc4F)CC3)cc2)ccc1O
InChIKey: YSQLDUFOARIQAL-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 617.72, ALogP 3.69, HBA 7, HBD 6, PSA 143.03, QED 0.13
Compound (SMILES): Cc1cc2c(-c3ccccc3)c(NC(=O)NCc3ccccc3)n(C)c(=O)c2cc1C
InChIKey: LNWVULAAXPQART-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 411.51, ALogP 5.14, HBA 3, HBD 2, PSA 63.13, QED 0.49
Compound (SMILES): CC(C)c1cccc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: JFTSEFMQALEAKR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 286.35, ALogP 4.8, HBA 1, HBD 1, PSA 37.3, QED 0.88
Compound (SMILES): Cc1cc(C)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: CSCOFCJZZSLCNM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 272.32, ALogP 4.3, HBA 1, HBD 1, PSA 37.3, QED 0.9
Compound (SMILES): NCc1ccc(Cl)c(NC(=O)CN2CCCCC(NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1
InChIKey: JTDHGVJBDFRZDP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was tested for inhibition of human trypsin
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 505.02, ALogP 4.22, HBA 4, HBD 3, PSA 104.53, QED 0.45
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: OGRGWTXWAZBJKF-JXWJAAHMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX binding from Vanilloid receptor of rat dorsal Root Ganglion (DRG) membranes
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 688.77, ALogP 3.8, HBA 11, HBD 3, PSA 165.89, QED 0.2
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccccc3)cc1CO2.[Na+]
InChIKey: IELNKTZXUFXXEX-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki > 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 371.37, ALogP 5.3, HBA 3, HBD 1, PSA 59.42, QED 0.52
Compound (SMILES): COc1cc(Nc2nnc(-c3ccccc3)s2)ccc1-c1cnco1
InChIKey: FRTOGMHPMXMYQI-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 350.4, ALogP 4.61, HBA 7, HBD 1, PSA 73.07, QED 0.57
Compound (SMILES): Cc1ccc(C2=NC(C(=O)NO)CCO2)cc1
InChIKey: WDFSOPYMDORCOB-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 234.25, ALogP 1.04, HBA 4, HBD 2, PSA 70.92, QED 0.59
Compound (SMILES): O=C(CN1CCc2ccccc21)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIKey: YYGBJEARVDBSJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine D2 receptor, using [3H]YM-09151 as a radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.9, ALogP 3.05, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCCc1cc(C2=NC(C(=O)NO)CO2)ccc1F
InChIKey: JJWSFEZNPGCVQQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 266.27, ALogP 1.43, HBA 4, HBD 2, PSA 70.92, QED 0.64
Compound (SMILES): Oc1ncccc1C(C#CC1CC1)(OCc1ccccc1)C(F)(F)F
InChIKey: MCOWTFYQFKENOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of the NNRTI HIV-1 enzyme by 50% using enzyme assay.
Measurement: IC50 = 11.82 nM (pChEMBL 7.929999828338623)
Descriptors: MW 347.34, ALogP 4.18, HBA 3, HBD 1, PSA 42.35, QED 0.84
Compound (SMILES): COc1cc(CC(=O)OCC2=C[C@H]3[C@@H]4C(C)(C)[C@]4(OC(C)=O)[C@H](OC(=O)Cc4ccc(N=[N+]=[N-])cc4)[C@@H](C)[C@]3(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)C2)ccc1O
InChIKey: PSSQULFYQOTLBR-IOUVGWHCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from Vanilloid receptor in Rat spinal cord membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 729.78, ALogP 4.74, HBA 12, HBD 3, PSA 214.65, QED 0.08
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccc(C(F)(F)F)cc3)cc1CC2.[Na+]
InChIKey: IFGDMCLAOPZHEU-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 437.39, ALogP 6.52, HBA 2, HBD 1, PSA 50.19, QED 0.36
Compound (SMILES): Oc1c(-c2ccsc2)cnc2c(-c3cccc4ccccc34)cnn12
InChIKey: INKQOPXCFMZEMI-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P62813
Assay: Binding affinity for recombinant rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits expressed in HEK293 cells
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 343.41, ALogP 4.98, HBA 5, HBD 1, PSA 50.42, QED 0.49
Compound (SMILES): O=C(NO)C1COC(c2ccc(COc3cccc([N+](=O)[O-])c3)cc2)=N1
InChIKey: PSICPJYPYQRIGO-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 357.32, ALogP 1.82, HBA 7, HBD 2, PSA 123.29, QED 0.46
Compound (SMILES): CCCCn1nc(C2=NC(C(=O)NO)CO2)c2ccccc21
InChIKey: AFXAYKFMNPIDLT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 1.49, HBA 6, HBD 2, PSA 88.74, QED 0.65
Compound (SMILES): O=C(NO)C1COC(c2ccc([N+](=O)[O-])cc2)=N1
InChIKey: IDOMGBNKIIDCJH-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 251.2, ALogP 0.25, HBA 6, HBD 2, PSA 114.06, QED 0.45
Compound (SMILES): O=C(O)CN1Cc2ccccc2CC(N[C@H](CCc2ccccc2)C(=O)O)C1=O
InChIKey: WISWGINCJUEDBR-MRTLOADZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory constant angiotensin converting enzyme
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 396.44, ALogP 1.7, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2ccncn2)CC1
InChIKey: JUASUUUSTHHWOL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 341.42, ALogP 1.04, HBA 6, HBD 1, PSA 70.59, QED 0.85
Compound (SMILES): COc1cc(Nc2cc(-c3ccccc3)on2)ccc1-c1cnco1
InChIKey: LKIKTWRRIPLRCL-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 333.35, ALogP 4.75, HBA 6, HBD 1, PSA 73.32, QED 0.57
Compound (SMILES): CCOc1cc(OCC)cc(-c2ccc(C(C)C(=O)O)cc2F)c1
InChIKey: JMBMBPHJMMOLQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 332.37, ALogP 4.48, HBA 3, HBD 1, PSA 55.76, QED 0.81
Compound (SMILES): Cc1c(C2=NC(C(=O)NO)CO2)cnn1-c1ccccc1
InChIKey: XWTSWLKZQJAGKZ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 286.29, ALogP 0.83, HBA 6, HBD 2, PSA 88.74, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc(C2=NC(C(=O)NO)CO2)cc1
InChIKey: CTNLAWPZTWOXIY-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.25, ALogP 0.3, HBA 5, HBD 3, PSA 100.02, QED 0.54
Compound (SMILES): CC(C)=CCCC(C)C1=C(O)C(CCc2ccccc2)(C(=O)NC(C)(C)C)OC1=O
InChIKey: JHSYOWGHTHLLSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against Protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 413.56, ALogP 5.02, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): COc1ccccc1CN(C)C(=O)c1c(-c2ccccc2C)c2ccccc2c(=O)n1C
InChIKey: CZJRZIRZQQMHKI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 426.52, ALogP 4.79, HBA 4, HBD 0, PSA 51.54, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](CCCN=C(N)N)NC1=O
InChIKey: GJXBXYYHINLHPM-NIFZNCRKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of 125[I] Fibrinogen binding to isolated purified human fibrinogen receptor
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.75, ALogP -6.05, HBA 12, HBD 11, PSA 339.62, QED 0.05
Compound (SMILES): COc1cc(NC2=NCC(c3ccccc3)O2)ccc1-c1cnco1
InChIKey: XEVVOUFGAKOLCF-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of Inosine Monophosphate Dehydrogenase II (IMPDH II)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 335.36, ALogP 3.89, HBA 6, HBD 1, PSA 68.88, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(CC(CN/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)c2ccccc2)cc1
InChIKey: ABPFMMHICSXWDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro binding affinity towards Rat Vanilloid receptor 1 (VR1) by [3H]RTX displacement.
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 567.78, ALogP 5.45, HBA 5, HBD 3, PSA 96.86, QED 0.12
Compound (SMILES): CN1CCN(CCCNc2cc3nc(O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1
InChIKey: KISSTWCKUJFAKX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 446.38, ALogP 4.36, HBA 6, HBD 2, PSA 64.52, QED 0.55
Compound (SMILES): CCN(CC)CCCCNc1cc2nc(O)c(-c3c(Cl)cccc3Cl)cc2cn1
InChIKey: OMTMSMIIXGDMJB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 433.38, ALogP 5.84, HBA 5, HBD 2, PSA 61.28, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCc2csc3nc(N)nc(N)c23)c1
InChIKey: XJFDLPAAAIBWID-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase in pneumocystis carinii.
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 330.41, ALogP 2.66, HBA 7, HBD 2, PSA 96.28, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)NC(CO)C(=O)NO)cc(OC(F)(F)F)c1OC
InChIKey: JMJREAKXLBVPAR-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 380.32, ALogP 1.14, HBA 6, HBD 4, PSA 117.12, QED 0.4
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccccc1OC(F)(F)F
InChIKey: MUJJGQROWINHQJ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 654.65, ALogP 6.6, HBA 9, HBD 2, PSA 120.26, QED 0.18
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)N=C(C)/C(=C(/O)OCCOC)C1c1ccccc1Cl
InChIKey: VSBQMHAEFRINSA-TVKQRKNISA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 587.08, ALogP 6.35, HBA 9, HBD 1, PSA 108.06, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)N=C(C)/C(=C(/O)OCc2ccccc2)C1c1ccccc1Cl
InChIKey: AEBKEJCCPUJAQJ-JSLDZMDGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 619.12, ALogP 7.9, HBA 8, HBD 1, PSA 98.83, QED 0.14
Compound (SMILES): CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)N=C(C)/C(=C(/O)OC(C)(C)C)C1c1ccccc1Cl
InChIKey: YNSDOPBQSYBGFT-QVAGMWBUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 585.1, ALogP 7.5, HBA 8, HBD 1, PSA 98.83, QED 0.19
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: COIBDTPFMDWIBS-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 824.98, ALogP 3.54, HBA 7, HBD 8, PSA 244.92, QED 0.06
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CC12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: PZTZFXHMMBEQRF-PPBLULFISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 917.12, ALogP 5.1, HBA 7, HBD 8, PSA 244.92, QED 0.05
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OAZQSRLYLWOSBW-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibition of [125I]Bolton-Hunter CCK-8 binding to cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 825.97, ALogP 2.06, HBA 8, HBD 8, PSA 248.16, QED 0.05
Compound (SMILES): C=CCOc1ccc(C(=O)NC(CO)C(=O)NO)cc1OC(F)(F)F
InChIKey: QTKANMUTLPOLTQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.28, ALogP 0.75, HBA 6, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CC(F)(F)Oc1ccc(C(=O)NC(CO)C(=O)NO)cc1
InChIKey: MEAQKHLVXGIGHL-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 304.25, ALogP 0.27, HBA 5, HBD 4, PSA 107.89, QED 0.45
Compound (SMILES): Cn1c(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc2c1=O
InChIKey: VUMATGNDCCCSSB-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-BH-Substance P binding to tachykinin receptor 1 in human IM-9 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 491.43, ALogP 6.96, HBA 3, HBD 0, PSA 31.23, QED 0.28
Compound (SMILES): O=C([O-])c1c2c(nc3ccc(F)cc13)-c1ccc(-c3ccsc3)cc1CC2.[Na+]
InChIKey: WETHURKJFGARSR-UHFFFAOYSA-M
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant dihydroorotate dehydrogenase (DHODase)
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 375.42, ALogP 5.57, HBA 3, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccn2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: GJFDHKMKAAWPPS-ZDHSOWNUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 909.15, ALogP 1.72, HBA 12, HBD 8, PSA 224.44, QED 0.06
Compound (SMILES): COc1ccc(C2=NC(C(=O)NO)CO2)cc1OC(F)(F)F
InChIKey: QHYOWOKCMNPPEQ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 320.22, ALogP 1.24, HBA 6, HBD 2, PSA 89.38, QED 0.64
Compound (SMILES): CCCCn1nc2ccccc2c1C1=NC(C(=O)NO)CO1
InChIKey: QDKORVGCTAKANW-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 302.33, ALogP 1.49, HBA 6, HBD 2, PSA 88.74, QED 0.65
Compound (SMILES): Cc1cc2cc(-c3ccc(C(C)C(=O)O)cc3)ccc2[nH]1
InChIKey: PDXDLMMRHHPKPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 279.34, ALogP 4.33, HBA 1, HBD 2, PSA 53.09, QED 0.75
Compound (SMILES): CCc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: NXNPVWSOBXWFAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 254.33, ALogP 4.1, HBA 1, HBD 1, PSA 37.3, QED 0.89
Compound (SMILES): CCSc1cccc(-c2ccc(C(C)C(=O)O)cc2)c1
InChIKey: QGKUCOODYMVNGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 1 in sheep
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 286.4, ALogP 4.65, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): COc1ccccc1N1CCN(CC/N=C(\S)C2CCCCC2)CC1
InChIKey: MYBOXBVEOOITSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was evaluated by determining in vitro displacement of [3H]8-OH-DPAT from the central 5-hydroxytryptamine 1A receptor recognition site in rat frontal cortex homogenate.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 361.56, ALogP 3.73, HBA 4, HBD 1, PSA 28.07, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc(OC[C@@H](O)CNCCc2ccc(NC3CCN(C(=O)NCc4cc(F)ccc4F)CC3)cc2)ccc1O
InChIKey: HTTMLQPEHHEAOV-SANMLTNESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 647.75, ALogP 3.4, HBA 8, HBD 6, PSA 152.26, QED 0.12
Compound (SMILES): CCCCCCCCNC(=O)N1CCC(Nc2ccc(CCNC[C@H](O)COc3ccc(O)c(NS(C)(=O)=O)c3)cc2)CC1
InChIKey: VTKBGPAEUYGDDJ-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 633.86, ALogP 4.28, HBA 8, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): O=C(NO)C1COC(c2cnn(-c3ccccc3)c2C(F)(F)F)=N1
InChIKey: AAXNUNXDIMWRLT-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of Pseudomonas aeruginosa UDP-3-O-acyl-N-acetylglucosamine Deacetylase (LpxC) in vitro.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.26, ALogP 1.54, HBA 6, HBD 2, PSA 88.74, QED 0.66