lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1Cl
InChIKey: LAQBVMJBEKSFBC-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1ccccc1-c1ccccc1
InChIKey: HWQBSWZAQAPPQK-DTRWSJPISA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 391.49, ALogP 4.02, HBA 4, HBD 1, PSA 55.4, QED 0.73
Compound (SMILES): Cl.O=S(=O)(c1cccc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: KJCZEQDDQOXQPA-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 333.38, ALogP 2.5, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cccc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NHRITWPBQSIUEP-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 349.84, ALogP 3.01, HBA 4, HBD 1, PSA 55.4, QED 0.91
Compound (SMILES): Cc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: PCKCWVQYQDDZMQ-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: AMVHLZHQGUPEPO-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 373.47, ALogP 3.14, HBA 5, HBD 1, PSA 64.63, QED 0.89
Compound (SMILES): Cc1ccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)cc1.Cl
InChIKey: KRFDMBMEMGPOQW-AKXYIILFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 329.42, ALogP 2.67, HBA 4, HBD 1, PSA 55.4, QED 0.92
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(F)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: YNQPROHMYGZTJZ-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.37, ALogP 2.64, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): COc1ccc(C(=O)NC[C@@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-WAUBUAMCSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): COc1ccc(C(=O)NC[C@H](O)CO)cc1/C=C/c1ccc(Cl)cc1
InChIKey: FRFTWFWYLIBTEB-RTZWDOBSSA-N
Target: Macrophage-stimulating protein receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q04912
Assay: Inhibition of RON
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.83, ALogP 2.6, HBA 4, HBD 3, PSA 78.79, QED 0.66
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(CC(=O)O)Cc3cc(F)cc(F)c3)cc21
InChIKey: JJCBUVHDWHZUID-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(CC(=O)O)Cc3cc(F)cc(F)c3)ccc21
InChIKey: SYRXHQFSPNRAIY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 510.54, ALogP 4.01, HBA 6, HBD 3, PSA 112.11, QED 0.29
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of biotinylated fibrinogen from human alpha2b-beta3 receptor after 2 hrs by chemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): Cc1ccc2c(=O)[nH]cnc2c1
InChIKey: APPHSAIPZPYEGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK14
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: YPCRAWCMULBAMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Apparent binding affinity to PI3Kalpha using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.63, ALogP 1.78, HBA 10, HBD 1, PSA 127.43, QED 0.57
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NCJBYKFTXJNIDL-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 367.83, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1cccc(Cl)c1Cl
InChIKey: QFKFWVFVZSODOD-NXCSSKFKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5HT6 receptor expressed in human astrocytoma cells assessed as inhibition of cAMP production
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.28, ALogP 3.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31388
Assay: Displacement of [3H]LSD from rat recombinant 5HT6 receptor
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccncc3)c2c1
InChIKey: WIPFOPZHWMUVDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cccnc3)c2c1
InChIKey: YXCQTGMZPHHUAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccccn3)c2c1
InChIKey: VPLAJHSHSVVJEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccnc(F)c3)c2c1
InChIKey: SPTLTOMHDUZGDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.37, ALogP 3.35, HBA 5, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ncco3)c2c1
InChIKey: VKSDHNUDPMJHKE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 324.34, ALogP 2.81, HBA 6, HBD 2, PSA 97.06, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncn3C)c2c1
InChIKey: LFZMKXMCRKNUCL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 337.38, ALogP 2.55, HBA 6, HBD 2, PSA 88.85, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncs3)c2c1
InChIKey: VOUAUMKVLOMARH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 340.41, ALogP 3.27, HBA 6, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: INLUTKNMRYVVOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 888 nM (pChEMBL 6.050000190734863)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: JLSXIJHDKCHJSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: SMXXXLGQCNKWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ncccc2c1
InChIKey: XNSALGTWJGHAFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
InChIKey: YYLYPOWTIFFVDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: PQSOXHVNKAAMLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ncccc2c1
InChIKey: UZSSSWLPDKFKAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2cccnc2c1
InChIKey: FVVNYMXJFRPWJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: ZJCIDSKJOSUSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 1003 nM (pChEMBL 6)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: QSJQZOLYLRFYTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 5801 nM (pChEMBL 5.239999771118164)
Descriptors: MW 473.04, ALogP 4.16, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIKey: SREBUNVCUQHAKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: WTIHYOBUVMXHGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 497 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: QIXBEGLTICIIGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1ccc2cccnc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: YEPUYILWQGJZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFKBOCAEHOSSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: FUMFBOOKIXYDBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampus 5-HT1A receptor by liquid scintillation counter
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: GDDICSVYUBWJPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in FRT cells assessed as chloride transport by measuring membrane potential in presence of forskolin
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1
InChIKey: SZQLJRUPQGEKLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: BVLDTQOJHAZUMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: FTJUWQKJMWEILQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: XAVZMVCQMPSHMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.31, ALogP 3.63, HBA 4, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): CCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: JXSPPEWQPDAQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.33, ALogP 3.88, HBA 4, HBD 2, PSA 92.28, QED 0.62
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIKey: XXXVGINRZSHYHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.75, ALogP 3.52, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1
InChIKey: DNIKRHXQZCTYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: SCECXPYERIUNDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human whole blood after 15 mins post A23187 stimulation by RIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: PAQSLHOSTWBBHL-XTMBZNHYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Mixed type inhibition of human aurora A using kemptide as a substrate by double reciprocal plot analysis
Measurement: Ki = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 1118.36
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): COc1ccc(C(O)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: NJVOBGWGMQUPTG-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.42, ALogP 3.83, HBA 5, HBD 2, PSA 80.26, QED 0.58
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C#N)c3ccccc3)c2c1
InChIKey: PRIVQPMFDOJWFJ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.4, ALogP 4.39, HBA 4, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): COc1ccc(C(C#N)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: YAGLFTIBFQFZJH-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.43, ALogP 4.4, HBA 5, HBD 1, PSA 83.82, QED 0.57
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C)(O)c3ccncc3)c2c1
InChIKey: DACGLYAGZQBCCE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.41, ALogP 3.39, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(F)c3ccncc3)c2c1
InChIKey: KPCVLACNFAKGBK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 336.37, ALogP 4.19, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccncc3)c3c(C)n[nH]c3nc12
InChIKey: CPFAZCJKWPHSEL-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)n[nH]c3nc12
InChIKey: HYMHPKUKPVAHSK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccccn3)c3c(C)n[nH]c3nc12
InChIKey: OUEWVUKWTPRXNZ-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccnc(F)c3)c3c(C)n[nH]c3nc12
InChIKey: AVRCXDPCPXUSED-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 356.79, ALogP 4, HBA 4, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ncco3)c3c(C)n[nH]c3nc12
InChIKey: MTYKIQDYUJLUDE-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 328.76, ALogP 3.45, HBA 5, HBD 2, PSA 87.83, QED 0.59
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cncn3C)c3c(C)n[nH]c3nc12
InChIKey: SZMWOWPIZBQHLK-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 341.8, ALogP 3.2, HBA 5, HBD 2, PSA 79.62, QED 0.59
Compound (SMILES): Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3[nH]nc(C)c23)cn1
InChIKey: BSQBUOMKYFGDQP-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human recombinant PDE10A assessed as hydrolysis of cAMP to AMP using [3H]cAMP substrate by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 353.81, ALogP 3.56, HBA 5, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes by patch clamp assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human recombinant alpha4beta2 nAChR in HEK293 cells by FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2
InChIKey: WLPJPVKABBJIAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human recombinant PIM2 expressed in Escherichia coli using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.35, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.48
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIKey: XGHDTBDQWBFYFO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.41, ALogP 4.3, HBA 6, HBD 1, PSA 88.44, QED 0.63
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)c1
InChIKey: NLBGEDDHWGMKDG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1894 nM (pChEMBL 5.71999979019165)
Descriptors: MW 410.86, ALogP 3.94, HBA 6, HBD 1, PSA 88.44, QED 0.68
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-MGPQQGTHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: YEBFCGFMUQJOCV-QEJZJMRPSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of hexa-His-tagged JNK3 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 489.5, ALogP 3.67, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): CCOc1ccc(Cc2nc3cc(N(C)S(=O)(=O)c4cccs4)ccc3n2CC2CCCCC2)nc1
InChIKey: YIEVWZCZMDYKQH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 524.71, ALogP 5.89, HBA 7, HBD 0, PSA 77.32, QED 0.27
Compound (SMILES): C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2
InChIKey: ATFPKCCWKBNASV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 391.56, ALogP 4.47, HBA 3, HBD 0, PSA 28.48, QED 0.7
Compound (SMILES): CCCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: LCLHWAFOYICJIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Erg by voltage ion flux electrophysiological assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.67, ALogP 3.64, HBA 6, HBD 0, PSA 71.85, QED 0.64
Compound (SMILES): CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCOCC1)CC2
InChIKey: UCMNIYFDRVBMFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 473.64, ALogP 3.25, HBA 6, HBD 0, PSA 71.85, QED 0.68
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Br)CC3)nn2)c1
InChIKey: WXFQEONJOQLPLU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1644 nM (pChEMBL 5.78000020980835)
Descriptors: MW 455.31, ALogP 4.05, HBA 6, HBD 1, PSA 88.44, QED 0.62
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4I)CC3)nn2)c1
InChIKey: RZWTWXUTZXSMLZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 502.31, ALogP 3.89, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)c(F)cc4Br)CC3)nn2)c1
InChIKey: GFXZMOOBBBEVIL-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 563 nM (pChEMBL 6.25)
Descriptors: MW 491.29, ALogP 4.33, HBA 6, HBD 1, PSA 88.44, QED 0.53
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: SXCZVZBSIYFIES-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)nc1
InChIKey: LWUCRQYELCMTGR-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)Cc1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: QRBORTBSPFTFBT-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.33, ALogP 4.12, HBA 6, HBD 1, PSA 88.44, QED 0.56
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: XOUHTFHLCHSXCX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 3047 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)cn2)c1
InChIKey: KEPSLZQTCUYSFZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 473.3, ALogP 4.19, HBA 6, HBD 1, PSA 88.44, QED 0.59
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2)c1
InChIKey: STTTWRHBLPZGHA-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 1926 nM (pChEMBL 5.710000038146973)
Descriptors: MW 472.31, ALogP 4.79, HBA 5, HBD 1, PSA 75.55, QED 0.58
Compound (SMILES): O=C(O)c1cncc(-c2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nn2)c1
InChIKey: LDBGXPILVWESEX-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in Sprague-Dawley rat hepatocytes assessed as conversion of [14C]oleic acid formation by HPLC analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.29, ALogP 3.58, HBA 7, HBD 1, PSA 101.33, QED 0.6
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC3(C)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ZBQSQLZJIGVCBL-CPNJWEJPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as reduction of total amyloid beta level after 5 hrs by sandwich immunoassay
Measurement: IC50 = 13702 nM (pChEMBL 4.860000133514404)
Descriptors: MW 432.5, ALogP 5.02, HBA 6, HBD 0, PSA 51.88, QED 0.58
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NO[C@]3(CO)c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIKey: ADVSCLOHXCBWQC-KWSQCTBMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based voltage clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.5, ALogP 4, HBA 7, HBD 1, PSA 72.11, QED 0.64
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1cccc(C#N)c1)NC(=O)C(C)(C)N)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: HHWAUSQFFUKNRI-BUXKBTBVSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 487.39, ALogP 3.38, HBA 5, HBD 4, PSA 136.69, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: DNGAWUMPQLYJTP-TZPNTHKFSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.51, ALogP 5.74, HBA 4, HBD 4, PSA 112.9, QED 0.22
Compound (SMILES): C[C@H](NC(=O)[C@@H](N)[C@@H](C)c1ccc(-c2ccccc2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: VAZZKCHOLHYDOP-NPGVVQFXSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Mus musculus
UniProt: Q7TMR0
Assay: Inhibition of PrCP-mediated angiotensin3 cleavage in mouse plasma using Mca-Ala-Lys-Dnp as substrate for 8 mins by LC/MS analysis
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.4, ALogP 5.84, HBA 3, HBD 3, PSA 83.8, QED 0.33
Compound (SMILES): COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3c2cc(F)c(F)c(F)c2)ccc1-n1cnc(C)c1
InChIKey: WGSSDSCDGURRHH-CRAILRFSSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase-mediated cleavage of human APP Swedish and London mutation expressed in HEK293 cells assessed as inhibition of amyloid beta40 production after 5 hrs by sandwich immunoassay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 468.48, ALogP 5.17, HBA 6, HBD 0, PSA 51.88, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(OCCCOc3cc(F)ccc3Br)no2)n1
InChIKey: PDACCUWRIROUSQ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat hepatocytes expressing OATP
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 442.2, ALogP 2.16, HBA 9, HBD 1, PSA 125.39, QED 0.5
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(F)ccc3Br)s2)n1
InChIKey: YUPHLTIAZRSGKU-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat hepatocytes expressing OATP
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 458.27, ALogP 2.63, HBA 9, HBD 1, PSA 112.25, QED 0.49
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(OCCCOc3cc(OC(F)(F)F)ccc3Br)s2)n1
InChIKey: BOINOOJVPIKLSZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat hepatocytes expressing OATP
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.28, ALogP 3.39, HBA 10, HBD 1, PSA 121.48, QED 0.4
Compound (SMILES): Cc1nc(OCCCOc2cc(F)ccc2Br)sc1-c1nnn(CC(=O)O)n1
InChIKey: BSHDMLFQVXKHGJ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of SCD1 in rat hepatocytes expressing OATP
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.3, ALogP 2.94, HBA 9, HBD 1, PSA 112.25, QED 0.47
Compound (SMILES): Nc1nc(OCCc2ccc(Cl)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: WUCQGGOGHZRELS-LSCFUAHRSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human recombinant adenosine A1 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 421.84, ALogP 0.29, HBA 10, HBD 4, PSA 148.77, QED 0.44
Compound (SMILES): Nc1nc(N/N=C/C2CCCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XJFMHMFFBSOEPR-DNZQAUTHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor
Measurement: Ki = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 391.43, ALogP 0, HBA 11, HBD 5, PSA 163.93, QED 0.35
Compound (SMILES): CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O
InChIKey: ASXBYYWOLISCLQ-HZYVHMACSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 583.6, ALogP -7.95, HBA 15, HBD 15, PSA 334.59, QED 0.09
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
InChIKey: NLDDIKRKFXEWBK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 294.39, ALogP 3.23, HBA 4, HBD 2, PSA 66.76, QED 0.65
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)c(C(C)C)c1
InChIKey: MIZCMCLDFGJDHS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 348.53, ALogP 5.47, HBA 3, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): CCCCCC(O)CC(=O)CCc1ccc(O)cc1
InChIKey: FRMHHBSZEGRPOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 ion channel expressed in HEK293 cells assessed as calcium influx by fluo-4-Am-based fluorimetry
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 264.36, ALogP 3.23, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): CCCCCC(O)CC(=O)CCc1cc(C(C)C)c(O)cc1C
InChIKey: XTEBBAYOONBWNV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 320.47, ALogP 4.66, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): COc1cc(CCC(=O)CC(O)Cc2ccccc2)ccc1O
InChIKey: ZWEDZSAWVPPKNM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 97850 nM (pChEMBL 4.010000228881836)
Descriptors: MW 314.38, ALogP 2.9, HBA 4, HBD 2, PSA 66.76, QED 0.79
Compound (SMILES): CC(C)c1cc(CCC(=O)CC(O)Cc2ccccc2)cc(C(C)C)c1O
InChIKey: XUXZULDMSVLPDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of TRPA1 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 368.52, ALogP 5.13, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Cc1cc(O)c(C(C)C)cc1CCC(=O)CC(O)Cc1ccccc1
InChIKey: NQYADSJKSXBBQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 ion channel expressed in HEK293 cells assessed as inhibition of AITC-induced calcium influx incubated for 5 mins prior to AITC-induction by fluo-4-AM-based fluorimetry
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.46, ALogP 4.32, HBA 3, HBD 2, PSA 57.53, QED 0.75