lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity to cloned human muscarinic M5 receptor expressed in CHO cells
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 24927.1 nM (pChEMBL 4.599999904632568)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 75500 nM (pChEMBL 4.119999885559082)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50  47600 nM (pChEMBL 4.322000026702881)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Non-Covalent Inhibitors of RecA-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 20770 nM (pChEMBL 4.679999828338623)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): Cc1ccc(O)c(/C=N/NC(=O)c2[nH]ncc2Br)c1
InChIKey: RVNCSNANHTUCQA-LHHJGKSTSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 = 49600 nM (pChEMBL 4.300000190734863)
Descriptors: MW 323.15, ALogP 1.95, HBA 4, HBD 3, PSA 90.37, QED 0.6
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) 
Measurement: IC50  7450 nM (pChEMBL 5.127999782562256)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): O=C(Cc1cc(O)[nH]n1)N/N=C/C=C/c1ccccc1
InChIKey: FYVVJTZSEOXUIW-DUEVJXGLSA-N
Target: Probable nicotinate-nucleotide adenylyltransferase (SINGLE PROTEIN), Staphylococcus aureus (strain N315)
UniProt: P65502
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) 
Measurement: IC50  23500 nM (pChEMBL 4.629000186920166)
Descriptors: MW 270.29, ALogP 1.47, HBA 4, HBD 3, PSA 90.37, QED 0.57
Compound (SMILES): CSCC[C@@H](NC(=O)[C@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-JCBYVOGESA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C/C=C/[C@@H](N)CS)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: HDCZIKGDIUQUOY-FLARENCQSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against Geranylgeranyl transferase in the geranylgeranylation of H-ras-CAIL protein
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 453.63, ALogP 1.64, HBA 7, HBD 4, PSA 104.89, QED 0.28
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: PUMXIHXBTIALFY-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1792.96
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChIKey: JWHCFABOVLDALW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 378.39, ALogP 3.27, HBA 3, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SC2=S=Nn3c2nc2ccccc23)c(F)c1F
InChIKey: IZVPWZQAMQFEGX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 434.42, ALogP 2.55, HBA 6, HBD 1, PSA 90.34, QED 0.38
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c(F)c1F
InChIKey: NDGFDPNDSCUUBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 479.48, ALogP 5.1, HBA 4, HBD 2, PSA 88.84, QED 0.31
Compound (SMILES): CCCSc1ccc(S(N)(=O)=O)cc1
InChIKey: QFWWUTSCPNTDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 231.34, ALogP 1.84, HBA 3, HBD 1, PSA 60.16, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(SCCc2ccccc2)cc1
InChIKey: BIDLYFNXVUUEMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.41, ALogP 2.67, HBA 3, HBD 1, PSA 60.16, QED 0.86
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Oc2ccccc2)c(F)c1F
InChIKey: ODAPZIQZQHNWJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 321.25, ALogP 2.68, HBA 3, HBD 1, PSA 69.39, QED 0.7
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCc2ccccc2)c(F)c1F
InChIKey: OHXLGCSDOPKBOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 351.35, ALogP 3.18, HBA 3, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCc2ccccc2)c(F)c1F
InChIKey: OLILEWSPHMMGID-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 334.29, ALogP 2.5, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCc2ccc(O)cc2)c(F)c1F
InChIKey: DBTMJCTWNCXRQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 364.32, ALogP 2.25, HBA 4, HBD 3, PSA 92.42, QED 0.56
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCc2ccccc2)c(F)c1F
InChIKey: QVTWNMKKLBUIIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 365.37, ALogP 3.23, HBA 3, HBD 1, PSA 60.16, QED 0.5
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(F)c1F
InChIKey: XJNXCEJSOGKOSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 397.37, ALogP 1.91, HBA 4, HBD 1, PSA 94.3, QED 0.62
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F
InChIKey: WLSLHJBYMHTPIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 314.26, ALogP 0.73, HBA 4, HBD 1, PSA 72.63, QED 0.65
Compound (SMILES): Cc1cc(C)c(CSc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)c(C)c1
InChIKey: BPYBAELOXGVWRV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 393.43, ALogP 4.11, HBA 3, HBD 1, PSA 60.16, QED 0.48
Compound (SMILES): Cc1cc(C)nc(Sc2c(F)c(F)c(S(N)(=O)=O)c(F)c2F)n1
InChIKey: PKQIZTGHFBCYEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 367.35, ALogP 2.45, HBA 5, HBD 1, PSA 85.94, QED 0.51
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2nc3ccccc3s2)c(F)c1F
InChIKey: YVWIZEXTHJMGAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 394.4, ALogP 3.65, HBA 5, HBD 1, PSA 73.05, QED 0.54
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)cc(F)c1F
InChIKey: MYYBXTFMTDFNCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 229.15, ALogP 0.89, HBA 2, HBD 1, PSA 60.16, QED 0.57
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZWVYQZBCSXCUOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 247.14, ALogP 1.03, HBA 2, HBD 1, PSA 60.16, QED 0.46
Compound (SMILES): NNc1c(F)c(F)c(S(N)(=O)=O)c(F)c1F
InChIKey: LXAQZCRVFSTIKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 259.18, ALogP 0.18, HBA 4, HBD 3, PSA 98.21, QED 0.31
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(N/N=C/c2ccccc2)c(F)c1F
InChIKey: FONSQMSMSCXXDM-KPSZGOFPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.29, ALogP 2.34, HBA 4, HBD 2, PSA 84.55, QED 0.39
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F
InChIKey: DKTDBVHOWVECPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 305.27, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(F)c1F
InChIKey: WZGGLNWNBUCLIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by isothermal titration calorimetry
Measurement: Kd <= 12 nM (pChEMBL 7.921000003814697)
Descriptors: MW 337.27, ALogP -0.34, HBA 5, HBD 2, PSA 114.53, QED 0.58
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCC(=O)O)c(F)c1F
InChIKey: GIYUNGDCOATLAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 319.26, ALogP 1.07, HBA 4, HBD 2, PSA 97.46, QED 0.49
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(SCCC(=O)O)c(F)c1F
InChIKey: XFZIOQQKZKUFEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 333.28, ALogP 1.46, HBA 4, HBD 2, PSA 97.46, QED 0.48
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2C)S(=O)(=O)N3C)cc1
InChIKey: ASUBFYXRDNJNOB-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.45, ALogP 3.46, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2c(cnn2CC)S(=O)(=O)N3C)cc1
InChIKey: LWMFYSSKMYKGNI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES (unknown origin) using [gamma-33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.47, ALogP 3.94, HBA 4, HBD 0, PSA 55.2, QED 0.7
Compound (SMILES): CN1c2ccc(NCc3ccc(C(C)(C)C)cc3)cc2-c2c(cnn2C)S1(=O)=O
InChIKey: AVFJKWOKOZKXRX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.54, ALogP 4.14, HBA 5, HBD 1, PSA 67.23, QED 0.7
Compound (SMILES): CCc1ccc(-c2ccc3c(c2)-c2[nH]ncc2S(=O)(=O)N3C)cc1
InChIKey: ISXAVIPPPMJTPN-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.42, ALogP 3.44, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): CC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@@H]1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: KCSTYGPHSVKBQP-CYBMUJFWSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.38, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): CC1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1
InChIKey: ZOPISKDOFNFRTN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 322.43, ALogP 2.23, HBA 3, HBD 0, PSA 57.69, QED 0.86
Compound (SMILES): C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(N2CCCC2=O)cc1
InChIKey: XCXAPZCDJCETGS-KBPBESRZSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged human AKR1C2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition of reduction of non-fluorescent ketone probe to fluorescent alcohol after 1 hr by competitive fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 336.46, ALogP 2.77, HBA 3, HBD 0, PSA 57.69, QED 0.85
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1CCc1cc(C(C)C)c(O)c(O)c12
InChIKey: IIJLVJMZYPZQLW-YCRPNKLZSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity to human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 346.47, ALogP 4.4, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1cc(O)ccc1O
InChIKey: GCUPAENRSCPHBM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CC(C)OC(=O)c1cc(O)ccc1O
InChIKey: XYULNQQEVCBODY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 168.15, ALogP 0.88, HBA 4, HBD 2, PSA 66.76, QED 0.61
Compound (SMILES): CCOC(=O)c1c(O)cccc1O
InChIKey: MIGILBRMELSWJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 182.18, ALogP 1.27, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): CC(C)OC(=O)c1c(O)cccc1O
InChIKey: NIXLFEHLTDVVCL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)c(O)c1
InChIKey: LGFUKKJQWVKLJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): CC(C)OC(=O)c1cc(O)cc(O)c1
InChIKey: SSHGYOXHBWVIPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): CCCCn1c(-c2ccc(F)cc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: ILWOIMOKLTUADE-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.4, ALogP 2.59, HBA 6, HBD 1, PSA 77.09, QED 0.6
Compound (SMILES): CCCCn1c(-c2cc(-c3cccc4[nH]ncc34)ccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: XZIADLYCTOCKRV-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 467.53, ALogP 3.99, HBA 7, HBD 2, PSA 105.77, QED 0.4
Compound (SMILES): CCCCn1c(-c2ccccc2C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIKey: KCEWOOVCWCPFCY-UHFFFAOYSA-N
Target: Ephrin type-B receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P54760
Assay: Inhibition of EphB4 (unknown origin) transfected in CHO cells using Z'-LYTE TYR-1 peptide as substrate after 2 hrs by FRET assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 351.41, ALogP 2.45, HBA 6, HBD 1, PSA 77.09, QED 0.61
Compound (SMILES): Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1
InChIKey: HBGSAORKQHKGPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from 5HT2A receptor in Wistar rat cortical membrane after 15 mins by liquid scintillation counting
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 368.87, ALogP 3.55, HBA 5, HBD 1, PSA 44.53, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccnc2Sc2ccccc2C(C)(C)C)cc1
InChIKey: VZYJPMFMCIMJOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y12 receptor transfected in HEK293 cells assessed as [beta-33P] bound to cells after 1 hr by scintillation counting analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 391.54, ALogP 6.48, HBA 3, HBD 2, PSA 54.02, QED 0.53
Compound (SMILES): CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
Target: P2Y purinoceptor 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96G91
Assay: Inhibition of human P2Y11 receptor
Measurement: Ki > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 445.44, ALogP 6.71, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Nc2cccnc2Oc2ccccc2C(C)(C)C)cc1
InChIKey: CBLLHAMJWDFKBI-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y12 receptor transfected in HEK293 cells assessed as [beta-33P] bound to cells after 1 hr by scintillation counting analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 417.55, ALogP 7.11, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: PRPFBJLQOIBXJQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y12 receptor transfected in HEK293 cells assessed as [beta-33P] bound to cells after 1 hr by scintillation counting analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 403.53, ALogP 6.94, HBA 3, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): CC(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1
InChIKey: WUEURVOTFFPCAZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Displacement of [beta-33P]-2MeS-ADP from human P2Y12 receptor transfected in HEK293 cells assessed as [beta-33P] bound to cells after 1 hr by scintillation counting analysis
Measurement: Ki > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 431.41, ALogP 6.54, HBA 4, HBD 2, PSA 72.48, QED 0.46
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(NCCCCCC(=O)O)c(F)c1F
InChIKey: UHUKZEBQYYRWMG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 358.31, ALogP 1.95, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(Sc2ccccc2)c(F)c1F
InChIKey: OIDIBMYPDRHIGK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 337.32, ALogP 3.04, HBA 3, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)c2ccccc2)c(F)c1F
InChIKey: FBNVGSUZKKTWEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 369.32, ALogP 1.72, HBA 4, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): Cn1cc(-c2ccc(CN3C(=O)C4(CCN(C5CCCC5)C4)c4ccccc43)c(F)c2)cn1
InChIKey: FYCQECDOZNORPN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor
Measurement: EC50 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 444.55, ALogP 4.66, HBA 4, HBD 0, PSA 41.37, QED 0.59
Compound (SMILES): CN(C)c1nc([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: QQWMBNHFQAYFPP-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 384.49, ALogP 3.56, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): CN(C)CC(=O)NC(c1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: FZNNDHNMIKEKCK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.9, ALogP 2.73, HBA 5, HBD 3, PSA 106.77, QED 0.43
Compound (SMILES): NCc1ccc(C(=O)NC(c2ccc(Cl)cc2)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: WZZSMRPQWMDPQL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.95, ALogP 3.94, HBA 5, HBD 4, PSA 129.55, QED 0.29
Compound (SMILES): COc1ccc([C@@H]2CN(C)C[C@H]2c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: RINUIXSHMABIND-VQTJNVASSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.47, ALogP 3.13, HBA 5, HBD 2, PSA 86.9, QED 0.55
Compound (SMILES): NC(c1cccc(Cl)c1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: NMVQKQZIFRBWNR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 3.01, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c(C(N)c3cccc(Cl)c3)nc12
InChIKey: GVOJSDSHNFLVIW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 381.82, ALogP 3.02, HBA 5, HBD 3, PSA 109.68, QED 0.5
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccc(Cl)cc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: ZJEWXEAMZOTZGE-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 391.86, ALogP 3.44, HBA 4, HBD 3, PSA 86.46, QED 0.5
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: BSULSXCQOXQGND-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.37, ALogP 2.69, HBA 4, HBD 3, PSA 100.45, QED 0.53
Compound (SMILES): COc1cc(-c2cn[nH]c2)cc2c(=O)[nH]c([C@H](N)Cc3cccc(F)c3)nc12
InChIKey: RVYJKUWZLONOCK-MRXNPFEDSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.39, ALogP 2.7, HBA 5, HBD 3, PSA 109.68, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: IFSJHRROANUFFS-KRWDZBQOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 361.4, ALogP 2.56, HBA 5, HBD 3, PSA 109.68, QED 0.51
Compound (SMILES): C#CCN(C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)cc1
InChIKey: NXNSSEKZKUPRMX-AREMUKBSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 546.2, ALogP 8.09, HBA 4, HBD 1, PSA 37.39, QED 0.15
Compound (SMILES): C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1
InChIKey: MJQMRGWYPNIERM-HNNXBMFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using MOCA-SEV-NL-DAEFR-DNP-RR as substrate measured after 2 hrs by FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 320.37, ALogP 3.09, HBA 5, HBD 1, PSA 64.16, QED 0.92
Compound (SMILES): O=C(O)c1cc2cc(Br)ccc2oc1=O
InChIKey: XFQHPAXNKDYMOX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in xenopus laevis oocytes assessed as reduction in glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 269.05, ALogP 2.25, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): O=C(NNC(=O)c1ccc(CNS(=O)(=O)c2ccc(F)c(Cl)c2)cc1)c1ccccc1
InChIKey: FYIBXBFDXNPBSF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN2A receptor expressed in HEK cells assessed as reduction in 3 uM glycine/glutamate-induced intracellular calcium flux preincubated for 10 mins followed by glycine/glutamate addition and measured for 3 mins by Fluo-8-AM dye based fluorescence assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 461.9, ALogP 3.03, HBA 4, HBD 3, PSA 104.37, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)ccc1NC(=S)NCCc1ccc(O)c(O)c1
InChIKey: CLIRKOSWLQJQNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 542.57, ALogP 4.91, HBA 7, HBD 6, PSA 152.26, QED 0.1
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2C)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: NTIIQUNUOPKFJD-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 240.37, ALogP 3.45, HBA 0, HBD 0, PSA 3.88, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](CCc2ccccc2-c2ccccc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: ATOCPIDNIWTAKJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 302.44, ALogP 4.81, HBA 0, HBD 0, PSA 3.88, QED 0.61
Compound (SMILES): Nc1cc(O)ccc1Cl
InChIKey: FWUALUHYKLDYAN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 143.57, ALogP 1.63, HBA 2, HBD 2, PSA 46.25, QED 0.54
Compound (SMILES): Cc1cc(C)[n+](-c2cccc(O)c2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: XGOGSWTWVBKINQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 214.29, ALogP 2.59, HBA 1, HBD 1, PSA 24.11, QED 0.72
Compound (SMILES): Cc1cc(C)[n+](-c2cc(O)ccc2Cl)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIKey: QPIMFNHLQIFNER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 248.73, ALogP 3.25, HBA 1, HBD 1, PSA 24.11, QED 0.77
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1
InChIKey: CMHMMKSPYOOVGI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 180.2, ALogP 1.96, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): CC(C)OC(=O)c1ccc(O)cc1O
InChIKey: JFAZRGWWAAXQIG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 196.2, ALogP 1.66, HBA 4, HBD 2, PSA 66.76, QED 0.71
Compound (SMILES): COc1cc2ncnc(Nc3cccc(-c4ccccc4)c3)c2cc1OC
InChIKey: QSNRYLKZJBIXOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using biotinylated-PTP1B (Tyr66) as substrate incubated for 5 mins prior to substrate addition measured after 1 hr by ELISA
Measurement: IC50 = 126.7 nM (pChEMBL 6.900000095367432)
Descriptors: MW 357.41, ALogP 5.06, HBA 5, HBD 1, PSA 56.27, QED 0.54
Compound (SMILES): C=C(C)/C=C/c1c(OC)c2c(c3ccc(=O)oc13)OC(C)(C)C=C2
InChIKey: AKGXRWOSGJLLNQ-VOTSOKGWSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.38, ALogP 4.58, HBA 4, HBD 0, PSA 48.67, QED 0.61
Compound (SMILES): O=C(O)c1cccc(OCC2CCN(c3ccc(NC(=O)c4cccc(Oc5ccccc5)c4)cn3)CC2)c1
InChIKey: RBDSYHYBFFEKPK-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in Sf9 cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-Co A substrates incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.59, ALogP 6.12, HBA 6, HBD 2, PSA 100.99, QED 0.27
Compound (SMILES): O=C(O)CCCOc1ccccc1-c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)n1
InChIKey: WXZVIQMWLYGTHW-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Fluorescent Displacement Assay: A Nunc black plate was used as a 96-well plate for the purpose of measurement, and to each well was added 40 μL of sodium phosphate buffer and a sodium phosphate buffer solution of FABP3 (AVISCERA BIOSCIENCE) (250 nM, 25 μL), and for a blank, 25 μL of sodium phosphate buffer was added. To each well was added as a detection reagent, a 1,8-ANS (ALDRICH) solution (10 μM, ethanol/sodium phosphate buffer solution=1:4 v/v, 25 μL), and ethanol solutions of compounds diluted to different concentrations were added in an amount of 10 μL each (the final ethanol concentration was 15%). The plate was shaken for 10 sec. in the plate reader and incubated for 10 min. at room temperature. Then, it was subjected to fluorescent measurement at an excitation wavelength of 355 nm and a measurement wavelength of 460 nm. Used for measurement was ARVO X One by PerkinElmer Japan.
Measurement: Kd = 1246 nM (pChEMBL 5.900000095367432)
Descriptors: MW 477.36, ALogP 6.21, HBA 4, HBD 1, PSA 64.35, QED 0.31
Compound (SMILES): COc1ccc(C(N)c2nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]2)cc1
InChIKey: XEXJRQIFMJLDKP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 2.37, HBA 5, HBD 3, PSA 109.68, QED 0.52
Compound (SMILES): O=c1[nH]c([C@@H]2CNC[C@H]2c2ccccc2)nc2ccc(-c3cn[nH]c3)cc12
InChIKey: CJDWZZDGEKRVQD-ZWKOTPCHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 357.42, ALogP 2.78, HBA 4, HBD 3, PSA 86.46, QED 0.53
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(-c3cn[nH]c3)cc2c(=O)[nH]1
InChIKey: XOXMVRWFWDMQLD-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.82, ALogP 3.21, HBA 4, HBD 3, PSA 100.45, QED 0.52
Compound (SMILES): COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2
InChIKey: QZUNAFWZEXJWGD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 288.3, ALogP 2.99, HBA 5, HBD 0, PSA 57.9, QED 0.8
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1OC
InChIKey: QNFBKOHHLAWWTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 5560 nM (pChEMBL 5.25)
Descriptors: MW 222.2, ALogP 1.52, HBA 5, HBD 1, PSA 68.9, QED 0.78
Compound (SMILES): COc1c(O)ccc2ccc(=O)oc12
InChIKey: HAQWEMHXSIRYBE-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 4530 nM (pChEMBL 5.340000152587891)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 1, PSA 59.67, QED 0.7
Compound (SMILES): C=C(C)C(COC(=O)c1cccnc1)c1c(OC)ccc2ccc(=O)oc12
InChIKey: FACFRLQKTLEDNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 365.39, ALogP 3.71, HBA 6, HBD 0, PSA 78.63, QED 0.38
Compound (SMILES): C/C(=C\Cc1cc2ccc(=O)oc2cc1O)CO
InChIKey: JUOLTTLEQHQQED-XNWCZRBMSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 246.26, ALogP 1.98, HBA 4, HBD 2, PSA 70.67, QED 0.64
Compound (SMILES): COc1cc2c(=O)oc3c(OC)c(OC)cc4c(=O)oc(c1O)c2c34
InChIKey: NDXSDWFOYZXARW-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 344.28, ALogP 2.22, HBA 8, HBD 1, PSA 108.34, QED 0.45
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O
InChIKey: JAYUXAMNSNMXCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 531.52, ALogP 4.79, HBA 10, HBD 3, PSA 132.75, QED 0.27
Compound (SMILES): COc1cc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(OC)c(OC)c(OC)cc4c23)ccc1O
InChIKey: PWRVNSDJDNLXEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 543.53, ALogP 5.47, HBA 10, HBD 2, PSA 121.23, QED 0.26
Compound (SMILES): COc1ccc(-c2c3n(c4c(=O)oc5cc(OC)c(O)cc5c24)CCc2cc(OS(=O)(=O)[O-])c(OC)cc2-3)cc1O.[Na+]
InChIKey: ZSHZPAYBGJKZAQ-UHFFFAOYSA-M
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 581.56, ALogP 4.26, HBA 11, HBD 3, PSA 166.89, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)c1
InChIKey: MHNXYKUQICQQIS-IOWSJCHKSA-N
Target: Plasmepsin X (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IAS0
Assay: Inhibition of recombinant Plasmodium falciparum 3D7 PMX using DABCYLHSFIQEGKEE-EDANS as fluorogenic substrate incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 559.75, ALogP 5.18, HBA 5, HBD 3, PSA 90.9, QED 0.24
Compound (SMILES): CC(C)(O)C#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DGLFSNZWRYADFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TAO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K8
Assay: Inhibition of human wild type partial length TAOK3 (M1 to T316 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 3, PSA 87.82, QED 0.55
Compound (SMILES): COCCOc1cnc(N)nc1-c1c[nH]c2ccc(C#CC(C)(C)O)cc12
InChIKey: ZZIZLABGKZWVAW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKepsilon (M1 to V716 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.42, ALogP 2.35, HBA 6, HBD 3, PSA 106.28, QED 0.47
Compound (SMILES): O=C(O)c1c(O)cccc1CCc1ccc2ccccc2c1
InChIKey: GGVFBUYNEPBFQT-UHFFFAOYSA-N
Target: Transcription factor SOX-18 (SINGLE PROTEIN), Homo sapiens
UniProt: P35713
Assay: Inhibition of SOX18 in HUVEC assessed as reduction of SOX18-RBPJ interactions incubated for 45 mins by Alpha-screen assay
Measurement: IC50 = 65900 nM (pChEMBL 4.179999828338623)
Descriptors: MW 292.33, ALogP 4.03, HBA 2, HBD 2, PSA 57.53, QED 0.76
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccccc1
InChIKey: AGAQXKAFDAOXKW-GLWIQRGKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 622.73, ALogP 2.22, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1
InChIKey: QYOGKEMLQNWNLK-AWIVKJGVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at FLAG-tagged mu-type opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 30 mins by liquid scintillation counting analysis
Measurement: EC50 = 0.0933 nM (pChEMBL 10.029999732971191)
Descriptors: MW 612.69, ALogP 1.81, HBA 7, HBD 6, PSA 196.78, QED 0.13