lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-n2cccn2)n1)C1CC1
InChIKey: VMGPVLWIPVWYKM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 305.34, ALogP 2.68, HBA 5, HBD 1, PSA 72.7, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: QUVRBMYDRIIHLI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1)C1CC1
InChIKey: XTKWYENKGIRGAI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): Nc1nccn1Cc1[nH]c(=O)[nH]c(=O)c1F
InChIKey: SFEMKOUUPCFITA-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of human thymidine phosphorylase
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 225.18, ALogP -0.97, HBA 5, HBD 3, PSA 109.56, QED 0.61
Compound (SMILES): CC(=O)NCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: LIILEQHUPAOYBP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 472.96, ALogP 2.93, HBA 8, HBD 2, PSA 118.35, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1cc(Cl)ccc12
InChIKey: NTXJZPTUCBFMTR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.92, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: AXYULVXJKZSRBJ-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 479.95, ALogP 4.38, HBA 8, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): COc1ccc(CNc2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: OQDHPBDNVIRKMA-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 479.95, ALogP 4.38, HBA 8, HBD 1, PSA 98.48, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCCNC2)c2ccccc12
InChIKey: QAYPUMLPFJDPQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.45, ALogP 3.4, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3ccccc3)c3ccccc32)C1
InChIKey: JWXKHYYJTARSOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 368.5, ALogP 4.13, HBA 4, HBD 0, PSA 42.31, QED 0.7
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCCNC2)c2ccccc12
InChIKey: ZDQCZXVTNASVOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 358.44, ALogP 3.54, HBA 4, HBD 1, PSA 51.1, QED 0.78
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Cl)cc4)ccc3N(C)[C@@H]12
InChIKey: FAEIGAUSWCZPCA-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCCC2)cc1
InChIKey: HUSMMHLJUIXAQJ-OALUTQOASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 376.57, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CCCC2)cc1
InChIKey: BRBANFJYZRAWJF-ROUUACIJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 362.54, ALogP 3.37, HBA 3, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3)cc1
InChIKey: LUJSDHGULDBZBP-OKILXGFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.45, ALogP 2.11, HBA 3, HBD 1, PSA 49.41, QED 0.91
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: ITNAVXKZRXMAMT-CALCHBBNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.56, ALogP 3.76, HBA 4, HBD 0, PSA 66.92, QED 0.75
Compound (SMILES): CN1[C@@H]2CC[C@H]1CN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: ODCGJTLYLSASPT-GASCZTMLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 322.47, ALogP 2.45, HBA 3, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: UPQNBHKMICCAIA-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd > 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3cn[nH]c(=O)c3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: IJVKFTRBSAEFTG-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 445.47, ALogP 4.05, HBA 6, HBD 3, PSA 96.69, QED 0.42
Compound (SMILES): NC(=O)c1ccc(-c2cnc(NC[C@@H](N)Cc3ccc(C(F)(F)F)cc3)s2)cc1
InChIKey: BHMIRPVVPZIEGW-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.46, ALogP 3.91, HBA 5, HBD 3, PSA 94.03, QED 0.54
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UFEUMFPFVBUZRR-INIZCTEOSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 432.47, ALogP 4.05, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1
InChIKey: NTDOSIOCCLEQMK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 307.33, ALogP 3.91, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccc(F)cc2)n1)C1CC1
InChIKey: WNNJUBCDKKEQRA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: OHTMLKHQLZWGCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 862 nM (pChEMBL 6.059999942779541)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccnc2)n1)C1CC1
InChIKey: IXDJXWJKKWGXEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YDGZTEVHLPBBGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2ccc(Cl)cc12
InChIKey: NMBXQMWMSXBPRP-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 415.91, ALogP 3.61, HBA 7, HBD 0, PSA 80.46, QED 0.49
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: CYNGGCKWFXVKRR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.98, ALogP 4.94, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2OC)c2cc(Cl)ccc23)cc1
InChIKey: RYKZAWJXIAXRFG-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2cc(Cl)ccc23)cc1
InChIKey: IMSHSBNUQUNIRH-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: CCTUIJCXTCZORF-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 508, ALogP 5, HBA 8, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): COc1ccc2c(c1)c(S(=O)(=O)c1cccc(F)c1)cn2C1CCCNC1
InChIKey: NFVSQUPZIYCBJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 388.46, ALogP 3.55, HBA 5, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): CCN1CCCC(n2cc(S(=O)(=O)c3cccc(F)c3)c3cc(OC)ccc32)C1
InChIKey: ANKIDBINXHGJGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 416.52, ALogP 4.28, HBA 5, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCCNC2)c2ccc(F)cc12
InChIKey: HDORTSZBIXHHAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.43, ALogP 3.68, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Br)cc4)ccc3N(C)[C@@H]12
InChIKey: CXIMFWAAULSTAF-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 416.32, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(Cl)c4)ccc3N(C)[C@@H]12
InChIKey: ZNXQOPMLFXVWJX-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 105.4 nM (pChEMBL 6.980000019073486)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4cccc(C#N)c4)ccc3N(C)[C@@H]12
InChIKey: AYTBHOFELXSNHQ-CTNGQTDRSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 1021.6 nM (pChEMBL 5.989999771118164)
Descriptors: MW 362.43, ALogP 3.54, HBA 5, HBD 1, PSA 68.6, QED 0.88
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4Cl)ccc3N(C)[C@@H]12
InChIKey: KRLSZAWPQHIBFP-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 88.7 nM (pChEMBL 7.050000190734863)
Descriptors: MW 371.87, ALogP 4.32, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(C(=O)c2ccccc2)cc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SSPYRQDCPZQEBX-LWJOARRHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 1182.39
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: OGNWPDVTXMDCHR-PYRLQILWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1186.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: BXRVAHMUUBZAPK-RUFDXANVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 1097.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IANMQZMQGQLRSI-LTTXXCTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 1101.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PXNIGPMZOUUXMA-FSKISDTGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 1154.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SMLIEFKCEBMVHX-YUDJOFGFSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 1158.25
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: MWDKLXCZOUJAAA-RVGMRRLESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1090.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XEVYJHBBMMEEGU-KOTWUFNXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1094.21
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: HJAYKLRIAQENCG-NLHFOPIXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 1140.31
Compound (SMILES): CNCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: SNWKXBZXLCHRMD-PSTHHSQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 1144.23
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: POSUCKBOIUNSAC-KYOUMEAESA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1116.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WLXZQUVFMNLJFO-PJHJYBEDSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1120.24
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SBVNDSSUMLJCNQ-RUFDXANVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1156.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SGNVIMKZLNQFQY-LTTXXCTBSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki >= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1160.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O
InChIKey: CLBUUAFJDOTEBS-AAVPAQJNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1106.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C2(C(F)(F)F)N=N2)cc1)C(=O)O
InChIKey: KSJIPXWEUUGTIY-LNEAKYCGSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I][Sar1,Ile8]Ang2 from wild-type human AT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 1110.21
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N3C2CCCC2)cc1
InChIKey: MGJPRRTVLNDLQA-KDURUIRLSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 376.57, ALogP 3.76, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(O)C3)cc1
InChIKey: XIYKXNLPFUZIOT-OKILXGFUSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 339.46, ALogP 1.98, HBA 4, HBD 2, PSA 77.84, QED 0.81
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@@]2(C)CC(O)(O)C3)cc1
InChIKey: NMFVUIZOWMLQAA-PBHICJAKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 353.48, ALogP 2.37, HBA 4, HBD 2, PSA 77.84, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIKey: DJLICOBFOFJIQN-YIONKMFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 323.46, ALogP 2.66, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WBICJTMCMWVMAJ-XYPWUTKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Displacement of [3H]cortisone from mouse 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 337.49, ALogP 3.31, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VWODTBOQFNUCFF-XNSMRCHSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 924.4, ALogP 6.61, HBA 14, HBD 2, PSA 188.18, QED 0.08
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCOC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JAGXFUWBZQRICT-KSUMLHGQSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 897.33, ALogP 6.26, HBA 15, HBD 1, PSA 185.38, QED 0.07
Compound (SMILES): COc1ccc2c(c1)c(CCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2Cc1ccc(Br)cc1
InChIKey: UPYXWOBDSLCTIX-JZFWFDOJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 869.76, ALogP 7.18, HBA 12, HBD 1, PSA 142.01, QED 0.11
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3ccc(CC(C)C)cc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: UVMZWTGQSRZSQY-WHXLMVBCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 772.89, ALogP 5.76, HBA 11, HBD 2, PSA 156.95, QED 0.13
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3ccc(-c5ccccc5)c(F)c3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: HMCMYNRJZRRAIZ-YGAFGDHRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 810.87, ALogP 6.36, HBA 11, HBD 2, PSA 156.95, QED 0.1
Compound (SMILES): COc1ccc2cc([C@@H](C)C(=O)NCCCCNC(=O)CCC(=O)O[C@@H]3c4cc5c(cc4[C@H](c4cc(OC)c(OC)c(OC)c4)[C@@H]4C(=O)OC[C@H]43)OCO5)ccc2c1
InChIKey: ZIZNAZCSAFFZHQ-WCNAGMSRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 796.87, ALogP 5.72, HBA 12, HBD 2, PSA 166.18, QED 0.1
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NCCCCNC(=O)[C@@H](C)c3cccc(C(=O)c5ccccc5)c3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: VYMSOJINPHSSSE-UTLYFPIKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 820.89, ALogP 5.79, HBA 12, HBD 2, PSA 174.02, QED 0.07
Compound (SMILES): COc1cc([C@H]2c3cc4c(cc3[C@@H](OC(=O)CCC(=O)NC[C@H](C)c3ccccc3)[C@@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC
InChIKey: YEYYDLWBJXEDBE-TTYSWIRTSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of mouse COX2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 631.68, ALogP 4.66, HBA 10, HBD 1, PSA 127.85, QED 0.3
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MYYHPWVXRPLYMD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: LGKIWGDJKNJYMG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: GGUUYQBMWBFCFQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: WGTCBXOFOSMWEQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YKSOYOBAOKSFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 477.99, ALogP 3.4, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human cannabinoid CB1 receptor expressed in CHO cells assessed as inhibition of CP-55940-induced [3H]arachidonic acid release
Measurement: Kd = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C
InChIKey: OXUOKFNDWUANFG-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 435.61, ALogP 5.34, HBA 4, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: CNVUUIARARNSRA-BDYUSTAISA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 427.55, ALogP 5.28, HBA 4, HBD 1, PSA 44.81, QED 0.6
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-JDXGNMNLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): CN1c2ccc(OC(=O)Nc3ccc(C(C)(C)C)cc3)cc2[C@]2(C)CCN(CCc3ccccc3)[C@H]12
InChIKey: XYIWCLMRECCCLF-IZEXYCQBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse serum BChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 483.66, ALogP 6.58, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): O=C(C1CCCN(CCC2c3ccccc3-c3ccccc32)C1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: RYXVUGJQISKIFI-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 510.64, ALogP 5.16, HBA 5, HBD 0, PSA 69.93, QED 0.34
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1CCCC(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: ZOJLYVTZVSTVRN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 494.59, ALogP 3.56, HBA 7, HBD 0, PSA 88.39, QED 0.43
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21
InChIKey: ATZADORLXNSGND-HOBDMLJSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@@H]21
InChIKey: ATZADORLXNSGND-KHHYLTRUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2CCCC[C@H]21
InChIKey: ATZADORLXNSGND-SVYKIPJPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 548.68, ALogP 4.73, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H]2CCCC[C@H]2[C@@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: MQUYWWKLAOXOOD-BRMJEACXSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.68, ALogP 4.59, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): CC(Cc1ccc2c(c1)OCO2)CN1C[C@H]2CCCC[C@H]2[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C1
InChIKey: MQUYWWKLAOXOOD-HJQQVZQISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 548.68, ALogP 4.59, HBA 7, HBD 0, PSA 88.39, QED 0.37
Compound (SMILES): COC(=O)c1cc(CC(C)CN2CC3CCCCC3C(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(CC(C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-NDZXGAKLSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(CC(C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-MPFMDAFUSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(C[C@@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-JHPWSJGBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 2.239 nM (pChEMBL 8.649999618530273)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): COC(=O)c1cc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2)cc(C(=O)OC)c1
InChIKey: XCUHKPSXGQGWCF-APVDNHQMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human SST3 receptor
Measurement: Kd = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 620.75, ALogP 4.43, HBA 9, HBD 0, PSA 122.53, QED 0.23
Compound (SMILES): Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIKey: ORWKFKYYOVHTJR-FOEQRGQYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Kd = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 550.69, ALogP 5.68, HBA 5, HBD 0, PSA 52.82, QED 0.4
Compound (SMILES): C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IZJQLAVGJBYCQR-BDQNSCOVSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Kd = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 553.72, ALogP 5.24, HBA 6, HBD 0, PSA 52.57, QED 0.42
Compound (SMILES): COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-HTCZGZADSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-RQBPHLKLSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity to human SST4 receptor
Measurement: Kd = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): Cc1cn2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2n1
InChIKey: JDSZHODNCMSGLL-LBDANMEMSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity to human SST1 receptor
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 549.71, ALogP 5.19, HBA 5, HBD 0, PSA 44.09, QED 0.42
Compound (SMILES): Cc1ccc(CNc2nc3c(S(=O)(=O)c4ccc(C)c(C)c4)nnn3c3ccc(Cl)cc23)cc1
InChIKey: SKSPUODMGSJARF-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 492, ALogP 5.3, HBA 7, HBD 1, PSA 89.25, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: IHKZIWWHVBFGDI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 100000 nM (pChEMBL 4)
Descriptors: MW 535.03, ALogP 4.1, HBA 9, HBD 0, PSA 92.93, QED 0.33
Compound (SMILES): CN1CCCC(n2cc(S(=O)(=O)c3cccc4ccccc34)c3ccccc32)C1
InChIKey: CDXBGFFPULMAJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 404.54, ALogP 4.89, HBA 4, HBD 0, PSA 42.31, QED 0.49
Compound (SMILES): O=S(=O)(c1cn(C2CCCNC2)c2ccccc12)c1cccc2cccnc12
InChIKey: AQNZXINGTMSAJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 391.5, ALogP 3.95, HBA 5, HBD 1, PSA 63.99, QED 0.57
Compound (SMILES): O=S(=O)(c1ccccc1)c1cn(C2CCNC2)c2ccccc12
InChIKey: RLICEYAZXFQQMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.42, ALogP 3.01, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1cn(C2CCNC2)c2ccccc12
InChIKey: PPDFPXULXANGSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Agonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as effect on 5HT-induced intracellular cAMP level after 10 mins by radioimmunoassay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.41, ALogP 3.15, HBA 4, HBD 1, PSA 51.1, QED 0.79
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4Br)ccc3N(C)[C@@H]12
InChIKey: GWJRBLHWCRSZMO-QUCCMNQESA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat plasma BChE by Ellman's method
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.32, ALogP 4.43, HBA 4, HBD 1, PSA 44.81, QED 0.79