lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-c1cc(OC)c2c(n1)CCCC2N(CC)c1cccc2ccccc12
InChIKey: MMXMFMPXNVWWPU-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 436.6, ALogP 7.38, HBA 3, HBD 0, PSA 25.36, QED 0.32
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2N1CCc2cccc(C(F)(F)F)c2C1
InChIKey: WHPOPVNAZREUII-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 494.6, ALogP 7.34, HBA 3, HBD 0, PSA 25.36, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N([C@@H](Cc1ccc(O)cc1)C(=O)O)C2=O
InChIKey: QISJEFYTLZTWIQ-AWEZNQCLSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 355.3, ALogP 1.38, HBA 5, HBD 3, PSA 132.21, QED 0.69
Compound (SMILES): O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIKey: VAYRSTHMTWUHGE-UHFFFAOYSA-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 295.29, ALogP 1.98, HBA 3, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: QNMUVAJECOZUGC-PUHVVEEASA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 364.42, ALogP -0.29, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GODOPFWVPRSNPU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 378.45, ALogP 0.1, HBA 7, HBD 2, PSA 118.34, QED 0.71
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OC4(CCCCC4)O[C@@H]3CO[C@@]2(COS(N)(=O)=O)O1
InChIKey: AMEJUCGWZIFBAU-FJJYHAOUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES and 100 uM Na2SO4 at pH 7.5 by ThermoFluor method
Measurement: Kd = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 379.43, ALogP 0.53, HBA 8, HBD 1, PSA 115.54, QED 0.75
Compound (SMILES): CO[C@H]1CCCN1C(=O)c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2
InChIKey: ULTYHMCGKWGORH-QHCPKHFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 491.41, ALogP 5.26, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)CC(N)=O)N(C)C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: GRHNSLXBGRDMSP-CZAAIQMYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 483.57, ALogP -0.22, HBA 6, HBD 4, PSA 159.06, QED 0.35
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc4[nH]ccc4c3)ccc12)C1CC1
InChIKey: SSBXQQAGHPLUTI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 316.36, ALogP 4.06, HBA 2, HBD 3, PSA 73.57, QED 0.53
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1
InChIKey: AXXSVTAXFAAJTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.41, ALogP 2.23, HBA 4, HBD 3, PSA 117.94, QED 0.66
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3cccc(F)c3)ccc12)C1CC1
InChIKey: BZMBEQLYEPQGMX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)nc12
InChIKey: OLQOBGISDJZONR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 2697 nM (pChEMBL 5.570000171661377)
Descriptors: MW 281.32, ALogP 2.76, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccccc3)ccc12)C1CC1
InChIKey: XMBGRSAVBPRZAS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 277.33, ALogP 3.58, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1n[nH]c2cc(-c3ccc(O)cc3)ccc12)C1CC1
InChIKey: RXQXACYMRVINQU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration against cyclin-dependent kinase 2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 293.33, ALogP 3.28, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1
InChIKey: LNLVZASHCYNVTP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1ccc(C(=O)Nc2ccc(C(F)(F)F)cn2)cc1
InChIKey: GUGJGWOGSMWEFN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CCN(c1cccc2ccccc12)C1CCCc2nc(-c3c(OC)cccc3OC)cc(OC)c21
InChIKey: TZGXEJLYSZSSII-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human C5a receptor in U937 cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.6, ALogP 6.83, HBA 5, HBD 0, PSA 43.82, QED 0.3
Compound (SMILES): COc1ccc([C@@H]2[C@@H](CCCc3cccnc3)C(=O)N2c2ccccc2)cc1
InChIKey: FSJVGFSWFAWCEC-DHIUTWEWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1090.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.47, ALogP 4.82, HBA 3, HBD 0, PSA 42.43, QED 0.56
Compound (SMILES): CCC1(CCCCN2CCC(c3ccc(F)cc3)CC2)C(=O)Nc2ccccc21
InChIKey: RPGCMKTUMDQRAK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scintillation spectrometry
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 394.53, ALogP 5.48, HBA 2, HBD 1, PSA 32.34, QED 0.63
Compound (SMILES): CC1(C)O[C@H]2[C@@H]3OCO[C@@H]3CO[C@@]2(CNS(N)(=O)=O)O1
InChIKey: GGXXMTHUMNJRCA-ODXREFDESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 310.33, ALogP -1.6, HBA 7, HBD 2, PSA 118.34, QED 0.64
Compound (SMILES): C[C@H]1O[C@@H]2[C@@H](CO[C@@]3(CNS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1
InChIKey: MNBKMSPJQUFUAP-CDDJKKQXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 in presence of 10 mM HEPES without Na+ at pH 7.5 by ThermoFluor method
Measurement: Kd > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 324.36, ALogP -1.21, HBA 7, HBD 2, PSA 118.34, QED 0.67
Compound (SMILES): C[C@H](C(=O)N[C@H]1Cc2ccccc2CN(CC(N)=O)C1=O)N1Cc2cc(O)ccc2C[C@H](N)C1=O
InChIKey: ACFTTXWQZSBVGL-OREJSRFESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin2 from delta opioid receptor in rat brain membrane
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 479.54, ALogP -0.45, HBA 6, HBD 4, PSA 159.06, QED 0.45
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(=O)(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: YYSNCTVQAHLFAK-DJGQEPPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 529.61, ALogP 3.42, HBA 8, HBD 1, PSA 128.98, QED 0.58
Compound (SMILES): COc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3n2)cc1
InChIKey: CFMHJOOAJUEZAN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 308.34, ALogP 2.98, HBA 4, HBD 2, PSA 79.9, QED 0.78
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)c(Br)cc23)CC1
InChIKey: BSHCILRNXWKQAL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 430.31, ALogP 3.37, HBA 5, HBD 3, PSA 94.14, QED 0.59
Compound (SMILES): CCN1CCN(CCCC(=O)Nc2n[nH]c3nc(-c4cccc(O)c4)ccc23)CC1
InChIKey: OVTRGRMOTBJXKF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 408.51, ALogP 2.69, HBA 6, HBD 3, PSA 97.38, QED 0.56
Compound (SMILES): CCCC(=O)Nc1n[nH]c2ccc(-c3ccccc3)cc12
InChIKey: BEKSOHVYNHFKGU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cnc(-c3ccccc3)cc12
InChIKey: LCFKIGOGPZGTMF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccc(O)cc4)ccc23)CC1
InChIKey: ZCMFNKZSIWNHEU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.41, ALogP 2.61, HBA 5, HBD 3, PSA 94.14, QED 0.67
Compound (SMILES): Nc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2)c1
InChIKey: UZVFMGCLDXIOQW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): CN1CCN(c2nc3ccccc3nc2Cc2ccccc2)CC1
InChIKey: PQQUQVYOCGJWAX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in NIH3T3 cells
Measurement: Ki = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 318.42, ALogP 2.97, HBA 4, HBD 0, PSA 32.26, QED 0.74
Compound (SMILES): Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)nc1
InChIKey: HUXWABQXOMQIFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1cccnc1NC(=O)c1ccc(C(F)(F)F)cc1
InChIKey: MQQFHSLWSMWEHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): COc1ccc([C@@H]2[C@@H](Cc3cc4ccccc4o3)C(=O)N2c2ccccc2)cc1
InChIKey: ZNNZNLTXPVOZGN-ISKFKSNPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 194.2 nM (pChEMBL 6.710000038146973)
Descriptors: MW 383.45, ALogP 5.39, HBA 3, HBD 0, PSA 42.68, QED 0.43
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1
InChIKey: ZAIULUYKQLVQFH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full length C-terminal His/FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells preincubated for 2 hrs followed by Fluor-de-Lys substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 325.41, ALogP 3.8, HBA 3, HBD 3, PSA 84.22, QED 0.51
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCC(F)(F)CC1
InChIKey: YTHMRYNWHQGSRZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 511.39, ALogP 5.93, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1F)(c1ccc(F)cc1F)O2)N1CCOCC1
InChIKey: IPGGXACUBFSSHA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 477.39, ALogP 4.53, HBA 4, HBD 0, PSA 48, QED 0.52
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: DDOCDJRIRVMPMK-VOVNARLJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 467.54, ALogP 1.99, HBA 8, HBD 1, PSA 128.98, QED 0.67
Compound (SMILES): COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VDVSNRVCSRXZED-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 493.56, ALogP 3.87, HBA 7, HBD 1, PSA 111.91, QED 0.64
Compound (SMILES): N#Cc1cc2c(NC(=O)C3CC3)n[nH]c2nc1-c1ccccc1
InChIKey: PZKKJJYMVWVYOZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 303.33, ALogP 2.85, HBA 4, HBD 2, PSA 94.46, QED 0.78
Compound (SMILES): CN1CCC(C(=O)Nc2n[nH]c3nc(-c4ccccc4)c(Br)cc23)CC1
InChIKey: MCGWMMNJZVZFCG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 414.31, ALogP 3.67, HBA 4, HBD 2, PSA 73.91, QED 0.69
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(-c3ccccc3)cc12)C1CC1
InChIKey: UAILDZHGMNDSLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 354.41, ALogP 4.64, HBA 3, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): O=C(Nc1n[nH]c2nc(-c3ccccc3)c(Cl)cc12)C1CC1
InChIKey: DOKPTPBHIRPUBR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory activity to human glycogen synthase kinase-3 alpha (GSK-3alpha) was determined
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 312.76, ALogP 3.63, HBA 3, HBD 2, PSA 70.67, QED 0.78
Compound (SMILES): Nc1ccnc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: SFJPHUKUSRTXPC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): Nc1cccnc1NC(=O)c1cccc(C(F)(F)F)c1
InChIKey: ZYPJSWVTTOVWQZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.24, ALogP 2.93, HBA 3, HBD 2, PSA 68.01, QED 0.89
Compound (SMILES): S=C(NC1CCCCC1)N1CCC(c2cnc[nH]2)CC1
InChIKey: QKDDJDBFONZGBW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist potency against human histamine H3 receptor expressed in CHO cells was determined by GTPgamma-S-assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.45, ALogP 2.8, HBA 2, HBD 2, PSA 43.95, QED 0.82
Compound (SMILES): O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1
InChIKey: VUCKSZWMRCSPME-XMMPIXPASA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R expressed in HEK293 cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.31, ALogP 5.42, HBA 4, HBD 0, PSA 48, QED 0.49
Compound (SMILES): O=C(c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCCCC1
InChIKey: ZYJFHTSOOUFNFJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at human CB1R expressed in HEK293 cells assessed as intracellular cAMP level
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 490.33, ALogP 6.57, HBA 3, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2CCCCC2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: UISRUEXBGYZLGL-XAGHGKQISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 500.59, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MVYHSKAZPGLQBF-PEVIRZATSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [125I]IOXY from human recombinant delta opioid receptor expressed in CHO cells
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 500.57, ALogP 4.36, HBA 9, HBD 0, PSA 109.11, QED 0.45
Compound (SMILES): O=C1CC(c2cccc(-n3ccnn3)c2)=Nc2ccc(-c3cc(F)ccc3F)cc2N1
InChIKey: ZJLGPONIPOFEKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as blockade of (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 415.4, ALogP 4.68, HBA 5, HBD 1, PSA 72.17, QED 0.53
Compound (SMILES): Clc1nc(-c2nccs2)c2sccc2n1
InChIKey: GWBPGRWRSLAHEX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.74, ALogP 3.47, HBA 5, HBD 0, PSA 38.67, QED 0.62
Compound (SMILES): CC(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: BCGFASHRDSXLNN-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity at human adenosine A3 receptor
Measurement: Ki = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 261.38, ALogP 3.94, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): Cc1ccc(-c2nc(N(C)C)nc3ccsc23)nc1
InChIKey: MIIZNLIOWNGHCW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 3.13, HBA 5, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): CN(C)c1nc(-c2cnccn2)c2sccc2n1
InChIKey: BWJYNCQEEXAZPF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 257.32, ALogP 2.21, HBA 6, HBD 0, PSA 54.8, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccccn2)c2sccc2n1
InChIKey: RRUBGPMMGVDXDJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 256.33, ALogP 2.82, HBA 5, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): CN(C)c1nc(-c2cn[nH]c2)c2sccc2n1
InChIKey: IKGOKLKEMKEDFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): Cc1nnc(-c2cn3ncnc(Nc4cnc5[nH]ccc5c4)c3c2C(C)C)o1
InChIKey: LQNDDQQRHZEHDD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 374.41, ALogP 3.83, HBA 8, HBD 2, PSA 109.82, QED 0.49
Compound (SMILES): O=C(Cc1cccc([N+](=O)[O-])c1)N[C@H]1CCOC1=O
InChIKey: IUPQZKFASASZOC-JTQLQIEISA-N
Target: Transcriptional activator protein LuxR (SINGLE PROTEIN), Vibrio fischeri (strain ATCC 700601 / ES114)
UniProt: P35327
Assay: Agonist activity against LuxR mediated quorum sensing system in Vibrio fischeri ES114 expressing luxI assessed as increase in luminescence intensity incubated for 4 to 8 hrs by bioluminescence analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 264.24, ALogP 0.57, HBA 5, HBD 1, PSA 98.54, QED 0.49
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCOc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: RGXBRYANHNSPHQ-VBKZILBWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 352.39, ALogP 2.06, HBA 5, HBD 1, PSA 74.02, QED 0.92
Compound (SMILES): NCCCn1cc(CNc2ccc(C(=O)NCCCCCCC(=O)NO)cc2)nn1
InChIKey: VYBKJKUFXIAVJM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Displacement of fluorescent 5-(3-(3-(4-((4-((7-(hydroxyamino)-7-oxoheptyl)carbamoyl)phenylamino)methyl)-1H-1,2,3-triazol-1-yl)propyl)thioureido)-2-(3-hydroxy-6-oxo-6H-xanthen-9-yl)benzoic acid from human HDAC6 by fluorescence polarization assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 417.51, ALogP 1.42, HBA 8, HBD 5, PSA 147.19, QED 0.18
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1CCc2ccccc21)c1ccc2c(c1)OCO2
InChIKey: MJXIPRPHBIFHJC-MGPUTAFESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 336.39, ALogP 2.22, HBA 4, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OLIZEOZRLLYHDY-HNAYVOBHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.64
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccco3)c2n1
InChIKey: WTMAGSBNGPVFQV-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of human recombinant adenosine receptor A2b
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 324.3, ALogP 2.02, HBA 8, HBD 2, PSA 125, QED 0.59
Compound (SMILES): CN(C)c1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: XFROMHAKVQVKQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 2.15, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2nccn2C)c2sccc2n1
InChIKey: PYBJKDFKVLVPFI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.34, ALogP 2.16, HBA 6, HBD 0, PSA 46.84, QED 0.71
Compound (SMILES): Cc1csc(-c2nc(N(C)C)nc3ccsc23)n1
InChIKey: RHKUYOQQESUGNM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1cnc(-c2nc(N(C)C)nc3ccsc23)s1
InChIKey: FXLNAONFFGCVNG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.39, ALogP 3.19, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): Cc1nc(-c2nc(N(C)C)nc3ccsc23)sc1C
InChIKey: DFZWYHQYSZQCEB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.42, ALogP 3.5, HBA 6, HBD 0, PSA 41.91, QED 0.72
Compound (SMILES): O=C(CCc1ccc(Br)cc1)N[C@H]1CCOC1=O
InChIKey: SGDZSJUYCLTPRG-NSHDSACASA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli DH5alpha assessed as inhibition of protein interaction with OdDHL after 1.5 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 312.16, ALogP 1.81, HBA 3, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: KQAWRUCRTMUOJJ-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.39, ALogP 1.83, HBA 4, HBD 1, PSA 64.79, QED 0.78
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: OKJDGNKVEJTMBB-KBXCAEBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 310.35, ALogP 0.73, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)CCC3)C[C@H]1CN
InChIKey: AFBGSNRISAOHKD-FUHWJXTLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 286.42, ALogP 2.26, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: PRTQZTFEHWCKDF-BLLLJJGKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.36, ALogP 1.5, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): C=CCN(CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN
InChIKey: LXFLYTRXPWVMTB-SUMWQHHRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.37, ALogP 1.67, HBA 4, HBD 1, PSA 64.79, QED 0.81
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(C(=O)NCc3ccccc3)c2n1
InChIKey: HOIUTDBGOMHLBQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 334.34, ALogP 2.43, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): OCCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: RTVGVVIYUCCTBU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.31, ALogP 2.36, HBA 6, HBD 2, PSA 71.18, QED 0.75
Compound (SMILES): CN(C)c1nc(-c2ccoc2)c2sccc2n1
InChIKey: VONRTYGRAFFNFN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2nccs2)c2sccc2n1
InChIKey: IWTXHGKRHJCTKE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human adenosine A2B receptor
Measurement: Ki = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 262.36, ALogP 2.88, HBA 6, HBD 0, PSA 41.91, QED 0.71
Compound (SMILES): Nc1nc(-c2nccs2)c2sccc2n1
InChIKey: CLNBBLGSLDNSMF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.31, ALogP 2.4, HBA 6, HBD 1, PSA 64.69, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2ccco2)c2sccc2n1
InChIKey: SHZNJNOVLJASQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 3.02, HBA 5, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): CCCCCCCC(=O)N[C@H]1CCOC1=O
InChIKey: JKEJEOJPJVRHMQ-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at Pseudomonas aeruginosa LasR receptor expressed in Escherichia coli in presence of 7.5 nM natural auto-inducer 3-oxo-C12-HSL
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 227.3, ALogP 1.78, HBA 3, HBD 1, PSA 55.4, QED 0.53
Compound (SMILES): C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: XMOVWPQOTYUSTK-FXAWDEMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 1.88, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): CC#CCN(CCC)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: FCURKYXBYVWDLH-FXAWDEMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.44, ALogP 2.1, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: ILKYNXUJXDGZRH-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 0.93, HBA 3, HBD 1, PSA 55.56, QED 0.82
Compound (SMILES): Cc1oncc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: XSJUZZWXFYDPDG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.32, ALogP 3.45, HBA 3, HBD 1, PSA 54.71, QED 0.77
Compound (SMILES): CNc1nc(-c2ccco2)c2sccc2n1
InChIKey: JJILBKPHHSQIHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 2.99, HBA 5, HBD 1, PSA 50.95, QED 0.74
Compound (SMILES): CCNc1nc(-c2ccco2)c2sccc2n1
InChIKey: ZXENVOVUMSKHIR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.31, ALogP 3.38, HBA 5, HBD 1, PSA 50.95, QED 0.77
Compound (SMILES): CCc1nc(-c2cccc(C)n2)c2sccc2n1
InChIKey: YQMIBLJSKYDOQY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 255.35, ALogP 3.62, HBA 4, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CN(C)c1nc(-c2cc3ccccc3s2)c2sccc2n1
InChIKey: XRBONJUPIUVING-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.44, ALogP 4.64, HBA 5, HBD 0, PSA 29.02, QED 0.54
Compound (SMILES): CCNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: CRPSLFMUGWFWGH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.65, HBA 4, HBD 3, PSA 87.46, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: PPIFUYCFGJGTGQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 4.26, HBA 4, HBD 3, PSA 87.46, QED 0.5
Compound (SMILES): c1cc(-c2nccs2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: CDJSNQBVAYXVIN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 3.61, HBA 3, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1ccc(-c2cccc3c2CCC3c2ncc[nH]2)nc1
InChIKey: WOAORDZNFUQOSX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cncc(-c2cccc3c2CCC3c2ncc[nH]2)c1
InChIKey: DYDXENMSZODUFG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.33, ALogP 3.55, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): c1cc(-c2ncco2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: MWTDIAXAEKTMKO-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 251.29, ALogP 3.14, HBA 3, HBD 1, PSA 54.71, QED 0.76
Compound (SMILES): Cn1ccc(-c2cccc3c2CCC3c2ncc[nH]2)n1
InChIKey: RDVMPVYUEVZOKC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): CCc1nc(-c2nc(C)cs2)c2sccc2n1
InChIKey: POLYXEOIYQFPSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 3.69, HBA 5, HBD 0, PSA 38.67, QED 0.71
Compound (SMILES): CCc1nc(-c2ncc[nH]2)c2sccc2n1
InChIKey: ZSWIQFDBESSLGO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.3, ALogP 2.64, HBA 4, HBD 1, PSA 54.46, QED 0.74
Compound (SMILES): CCc1nc(-n2nccn2)c2sccc2n1
InChIKey: UUVWJUFHLHQBGQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.28, ALogP 1.83, HBA 6, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CCc1nc(-c2ccccn2)c2sccc2n1
InChIKey: RJLBQJZGTPMDPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 241.32, ALogP 3.32, HBA 4, HBD 0, PSA 38.67, QED 0.69
Compound (SMILES): CCc1nc(-c2ccoc2)c2sccc2n1
InChIKey: XVRNMWQROQLUBA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CCc1nc(-c2nccs2)c2sccc2n1
InChIKey: YNBYJWXOQPYWEM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human adenosine A2B receptor
Measurement: Ki = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 247.35, ALogP 3.38, HBA 5, HBD 0, PSA 38.67, QED 0.7
Compound (SMILES): CC(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
InChIKey: UJZVTGOPYAKBIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Human immunodeficiency virus 1 integrase strand transfer activity after 30 mins by polyacrylamide gel electrophoresis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.34, ALogP 2.25, HBA 5, HBD 3, PSA 95.34, QED 0.81
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(Cc3ccc(C(=O)NC4CC4)cc3)CC2)cc1
InChIKey: QBZHGWVJIIGZNU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 468.6, ALogP 4.79, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(C2CCN(CCC(=O)Nc3ccccc3F)CC2)cc1
InChIKey: BMMXYTGQGZIMDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 460.55, ALogP 4.87, HBA 4, HBD 3, PSA 87.46, QED 0.44
Compound (SMILES): CN(C)C(=O)c1ccc(CN2CCC(c3ccc(C(=O)Nc4ccccc4N)cc3)CC2)cc1
InChIKey: RKDSFEZOQXKQOR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 456.59, ALogP 4.6, HBA 4, HBD 2, PSA 78.67, QED 0.53
Compound (SMILES): CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Cl
InChIKey: JTDKALUSBWIJPG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]DA uptake at human recombinant DAT expressed in HEK293 cells
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 297.19, ALogP 4.24, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): Cn1nccc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: FYRLXCDBIMGTKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cn1cc(-c2cccc3c2CCC3c2ncc[nH]2)cn1
InChIKey: RGODJQWSYIQDDR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.33, ALogP 2.89, HBA 3, HBD 1, PSA 46.5, QED 0.77
Compound (SMILES): Cc1n[nH]cc1-c1cccc2c1CCC2c1ncc[nH]1
InChIKey: MACSPWGTMJSVNZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.33, ALogP 3.19, HBA 2, HBD 2, PSA 57.36, QED 0.75
Compound (SMILES): C#CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)CCO3)C[C@H]1CN
InChIKey: BJWRNMDFZRRXMB-QFBILLFUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 1.49, HBA 3, HBD 1, PSA 55.56, QED 0.64
Compound (SMILES): c1cc(-c2cn[nH]c2)c2c(c1)C(c1ncc[nH]1)CC2
InChIKey: ZXQIPWRUBBPGML-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 = 319 nM (pChEMBL 6.5)
Descriptors: MW 250.31, ALogP 2.88, HBA 2, HBD 2, PSA 57.36, QED 0.73
Compound (SMILES): OCCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: YBNJFMGHISFAAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.37, ALogP 2.82, HBA 6, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): CCc1nc(-c2ccco2)c2sccc2n1
InChIKey: UPHUXPVSRYTEBO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.29, ALogP 3.51, HBA 4, HBD 0, PSA 38.92, QED 0.68
Compound (SMILES): CN(C)c1nc(-c2cccs2)c2sccc2n1
InChIKey: HKAACASDXFXZSN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 3.49, HBA 5, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): COc1nc(-c2cccs2)c2sccc2n1
InChIKey: AWFQBTPSFUTIDF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 3.43, HBA 5, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): CCNc1nc(-c2cccs2)c2sccc2n1
InChIKey: BQKICNAFISUHIE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Agonist activity at human recombinant adenosine A2A receptor expressed in CHO cells assessed as calcium mobilization by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 3.85, HBA 5, HBD 1, PSA 37.81, QED 0.78
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc([N+](=O)[O-])c3o2)cc1
InChIKey: IRLNORCEIAIUDH-UHFFFAOYSA-N
Target: Choline/ethanolaminephosphotransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K0
Assay: inhibition of human CEPT assessed as cholesteryl ester transfer by fluorescence transfer assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 437.84, ALogP 5.38, HBA 6, HBD 1, PSA 107.5, QED 0.32
Compound (SMILES): Cc1ccccc1OCC(=O)Nc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1
InChIKey: PCTKZYXDBNHYTO-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 427.29, ALogP 6.13, HBA 4, HBD 1, PSA 64.36, QED 0.42