lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNCC(F)(F)CN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: QWFUAOOOLIDWBY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 371.38, ALogP 2.88, HBA 3, HBD 1, PSA 52.65, QED 0.88
Compound (SMILES): CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: YFXILLLEWBTOSN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 349.43, ALogP 3.03, HBA 3, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): CNCC(O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT-mediated serotonin uptake in human JAR cells
Measurement: IC50 = 4589 nM (pChEMBL 5.340000152587891)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNCC(=O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: BXRBQSOCONPANY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 1475 nM (pChEMBL 5.829999923706055)
Descriptors: MW 363.41, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.85
Compound (SMILES): Oc1cc(O)cc(Oc2c(O)cc(O)cc2Oc2c(O)cc(O)cc2O)c1
InChIKey: OXFVHFABBAINFL-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 after 60 mins by FRET assay
Measurement: IC50 = 11680 nM (pChEMBL 4.929999828338623)
Descriptors: MW 374.3, ALogP 3.21, HBA 9, HBD 7, PSA 160.07, QED 0.36
Compound (SMILES): CC(C)S(=O)(=O)Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1
InChIKey: MZSMYRLAADFCTA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 477.48, ALogP 6, HBA 4, HBD 1, PSA 63.99, QED 0.36
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIKey: CUAQXNPFHHZWMK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 595.5, ALogP 7.55, HBA 5, HBD 1, PSA 73.22, QED 0.21
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2ccc(-c3ccc4c(cnn4-c4ccc(F)cc4)c3)c(C(F)(F)F)c2)c1
InChIKey: ZAMZOCCQUCFOFO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.53, ALogP 6.66, HBA 5, HBD 1, PSA 73.22, QED 0.24
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1
InChIKey: QUSYRLKUNDKEBI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 579.5, ALogP 7.67, HBA 4, HBD 1, PSA 63.99, QED 0.22
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c(C(F)(F)F)c1)c1ccsc1
InChIKey: YDGNXSOLWOOFRO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.53, ALogP 6.71, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1
InChIKey: SDDPQRKDOGENES-HYBUGGRVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 347.5, ALogP 5.7, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1
InChIKey: SDDPQRKDOGENES-RDPSFJRHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 3345 nM (pChEMBL 5.480000019073486)
Descriptors: MW 347.5, ALogP 5.7, HBA 1, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: SCNLVBYDEIZTGQ-HOYKHHGWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 381.95, ALogP 6.36, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1
InChIKey: RANMCMHHAKTCAZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1cccc(F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FWSGTPZWDAUURJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Fc1cccc(OC(F)F)c1CC(c1ccccc1)N1CCNCC1
InChIKey: FNRNKAMBXVROAU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): COc1ccccc1CC(c1ccccc1F)N1CCNCC1
InChIKey: CLUGYQSXBJPTPD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1cccc(F)c1)N1CCNCC1
InChIKey: WHMNJJQFCNBWSW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): COc1ccccc1CC(c1ccc(F)cc1)N1CCNCC1
InChIKey: FGLZNYXYSDQEEU-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): CCCC1CCC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C1
InChIKey: QERFVSMMOJIQCG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 400.44, ALogP 2.82, HBA 7, HBD 3, PSA 138.44, QED 0.61
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: BPWZRSNPRSKPQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.44, ALogP 3.33, HBA 7, HBD 3, PSA 138.44, QED 0.5
Compound (SMILES): O=C(CCc1nc(-c2ccc(O)cn2)no1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: SCKBCMJBTSDLKX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 453.43, ALogP 2.73, HBA 8, HBD 3, PSA 151.33, QED 0.46
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3F)c(=O)c1n2C
InChIKey: GRPGTKQXMLJTDC-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 395.38, ALogP 4.46, HBA 5, HBD 0, PSA 39.82, QED 0.47
Compound (SMILES): COc1ccc(Cn2ncc3c4sc(C)cc4n(C)c3c2=O)cc1F
InChIKey: AMSOYQJUEOSAIM-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 357.41, ALogP 3.45, HBA 6, HBD 0, PSA 49.05, QED 0.56
Compound (SMILES): COc1cccc(Cn2ncc3c4sc([S+](C)[O-])cc4n(C)c3c2=O)c1
InChIKey: MORBXZMIXGYQDB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 145.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 387.49, ALogP 2.74, HBA 7, HBD 0, PSA 72.11, QED 0.5
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21
InChIKey: ZWKJWVSEDISQIS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.48, ALogP 2.32, HBA 7, HBD 1, PSA 88.9, QED 0.44
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)c(C)n1
InChIKey: JOIFHKHDGMJBSY-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 345.49, ALogP 4.94, HBA 3, HBD 0, PSA 29.02, QED 0.67
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cc1C#N
InChIKey: ABCLYDOXFRWKNB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 370.5, ALogP 4.81, HBA 4, HBD 0, PSA 52.81, QED 0.66
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cc1C(N)=O
InChIKey: CPBHHACTFPYERR-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 388.52, ALogP 4.04, HBA 4, HBD 1, PSA 72.11, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(O)ccnc3C(F)(F)F)ccc2c1
InChIKey: SWRFDYJXSAYWRI-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 401.43, ALogP 5.05, HBA 4, HBD 1, PSA 49.25, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cnccn3)ccc2c1
InChIKey: YKMNHKUFLWUPJX-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): O=C(O)CSCC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: XXFIXIQZOKNZJS-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 294.16, ALogP 2.75, HBA 3, HBD 2, PSA 66.4, QED 0.88
Compound (SMILES): O=C(O)CSCC(=O)NCc1c(Cl)cccc1Oc1ccccc1
InChIKey: OFZXOMIGEAVZOG-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP3 expressed in Escherichia coli BL21 (DE3) cells after 3 mins relative to linoleic acid
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 365.84, ALogP 3.57, HBA 4, HBD 2, PSA 75.63, QED 0.75
Compound (SMILES): O=C(O)CSCC(=O)NCc1ccccc1N1CCCCC1
InChIKey: ZIPPCUFMLYMACZ-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP3 expressed in Escherichia coli BL21 (DE3) cells after 3 mins relative to linoleic acid
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.43, ALogP 2.11, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): O=C(O)CSCC(=O)Nc1ccc(F)c(Cl)c1
InChIKey: MWAQQQBWXJNSMX-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 8-anilino-1-naphthalene-sulfonic acid from human His-FABP4 expressed in Escherichia coli BL21 (DE3) cells after 3 mins relative to linoleic acid
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 277.7, ALogP 2.24, HBA 3, HBD 2, PSA 66.4, QED 0.87
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c(Cl)c1
InChIKey: SCNLVBYDEIZTGQ-UUOWRZLLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1032 nM (pChEMBL 5.989999771118164)
Descriptors: MW 381.95, ALogP 6.36, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)cc1C
InChIKey: HHUHDROQLLILRW-CJFMBICVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 361.53, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)cc1C
InChIKey: HHUHDROQLLILRW-CPJSRVTESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 361.53, ALogP 6.01, HBA 1, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1C
InChIKey: VMDRSUUJIYCIKH-KBMIEXCESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1
InChIKey: FCEXIPULXFOGIW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)c1
InChIKey: BGJYOLBNUMRPNE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)F)N2CCNCC2)cc1
InChIKey: IAMMWWXBTYJBCX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 350.38, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.86
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)(F)F)N1CCNCC1
InChIKey: WARUECLCXNMKJR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): Fc1cccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)c1
InChIKey: LRKGVRWKYSKWQW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F
InChIKey: XYHQTMKHFHBCRY-SMDDNHRTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 502.45, ALogP 3.86, HBA 7, HBD 3, PSA 138.44, QED 0.41
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(O)cn3)no2)=C(C(=O)O)C[C@H]1c1cccc(F)c1
InChIKey: POYANXILALSKQJ-SUMWQHHRSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 466.47, ALogP 3.58, HBA 7, HBD 3, PSA 138.44, QED 0.48
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CCCC1
InChIKey: KBXDUIPBMJKDGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 360.35, ALogP 2.23, HBA 6, HBD 2, PSA 118.21, QED 0.81
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1
InChIKey: NSPAGVQXOOURKI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 375.36, ALogP 1.17, HBA 7, HBD 3, PSA 144.23, QED 0.68
Compound (SMILES): O=C(CCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VUXVREHFAAEDJQ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.27, ALogP 0.41, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 293.32, ALogP 1.19, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): O=C(CCCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: XEBCJLKRZJZBNT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 307.35, ALogP 1.58, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: WUKFQTZVXXYEAB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 8280 nM (pChEMBL 5.079999923706055)
Descriptors: MW 321.38, ALogP 1.97, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): O=C(CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: LZQLHQNNAVPNSB-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 411.5, ALogP 3.54, HBA 4, HBD 3, PSA 98.74, QED 0.3
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
InChIKey: PTQIMFRZBDFMMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 460.6 nM (pChEMBL 6.340000152587891)
Descriptors: MW 373.46, ALogP 2.44, HBA 7, HBD 1, PSA 83.11, QED 0.56
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3csc(-c4cc(Cl)nc(Cl)c4)n3)ccc2c1
InChIKey: YWCCLBBMFRWYOU-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 469.44, ALogP 6.75, HBA 5, HBD 0, PSA 41.91, QED 0.3
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)s1
InChIKey: BQISWHWVPNTPCD-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 351.52, ALogP 5, HBA 4, HBD 0, PSA 29.02, QED 0.66
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccnc3)ccc2c1
InChIKey: IZBJOJGYBUOZPU-MRXNPFEDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human recombinant ERG by Competitive binding assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: BYTPONDKUKDMDH-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 317.44, ALogP 4.32, HBA 3, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(Cl)nc3)ccc2c1
InChIKey: IVVRZZSSLSFZID-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 351.88, ALogP 4.98, HBA 3, HBD 0, PSA 29.02, QED 0.62
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OIFBYCGNUDQJBL-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 347.44, ALogP 1.86, HBA 4, HBD 2, PSA 72.88, QED 0.84
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PHSDSMUCNUCJGQ-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in JAR cells assessed as serotonin uptake
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2Cl)S1(=O)=O
InChIKey: HZFCYBLDOJMSFO-CYBMUJFWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 381.89, ALogP 2.51, HBA 4, HBD 2, PSA 72.88, QED 0.81
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
Compound (SMILES): COc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIKey: UJXPNHJXBUDOGG-CRICUBBOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(-c2ccccc2C)c(Cl)cc1C(=O)N1C[C@@]2(C)C[C@@H]1CC(C)(C)C2
InChIKey: UJXPNHJXBUDOGG-GKVSMKOHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1205 nM (pChEMBL 5.920000076293945)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1c(C)cccc1C
InChIKey: CIOLMATWVFUFEF-FQRUVTKNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 391.56, ALogP 6.02, HBA 2, HBD 0, PSA 29.54, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1Oc1ccccc1
InChIKey: HROSTQOGGIQIIM-YKGWIAGDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.6, ALogP 7.2, HBA 3, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): Fc1ccc(C(Cc2ccccc2OC(F)(F)F)N2CCNCC2)cc1
InChIKey: SQSFWPVYWBTHEX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: ZODXLROJVMPXGA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.43, ALogP 3.77, HBA 6, HBD 2, PSA 118.21, QED 0.56
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cccc(F)c2)CC1
InChIKey: SVSZUQREUVBVAY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 469.45, ALogP 2.7, HBA 7, HBD 3, PSA 144.23, QED 0.48
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: IAJTUIHGKLJANS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 472.42, ALogP 3.9, HBA 6, HBD 2, PSA 118.21, QED 0.54
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2)CC1
InChIKey: HBYNOPHXXILWRU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 487.44, ALogP 2.84, HBA 7, HBD 3, PSA 144.23, QED 0.46
Compound (SMILES): O=C(CCCCCN(Cc1ccccc1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: BWWHWAGGQJPERW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 383.45, ALogP 3.1, HBA 4, HBD 3, PSA 98.74, QED 0.35
Compound (SMILES): O=C(CCCCCN(Cc1ccccn1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: DEKDRKOBNHSPFL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 384.44, ALogP 2.5, HBA 5, HBD 3, PSA 111.63, QED 0.35
Compound (SMILES): O=C(CCCCCCN(Cc1ccccn1)C(=O)NC(=O)c1ccccc1)NO
InChIKey: PKJAJLSDHXPRTC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 9060 nM (pChEMBL 5.039999961853027)
Descriptors: MW 398.46, ALogP 2.89, HBA 5, HBD 3, PSA 111.63, QED 0.32
Compound (SMILES): Cc1cc(OCCCN2CCN(C)CC2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: JVUHNEKBJYRDTQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.51, ALogP 4, HBA 4, HBD 1, PSA 44.39, QED 0.64
Compound (SMILES): Cc1cc(OCCCN2CCC(N)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: WPNCELZQJWIUHO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.48, ALogP 3.79, HBA 4, HBD 2, PSA 67.17, QED 0.64
Compound (SMILES): CNC1CCN(CCCOc2ccc(-c3nc4c(C)c(F)ccc4[nH]3)c(C)c2)C1
InChIKey: VQKSVUVAYXONBW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.51, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.59
Compound (SMILES): Cc1cc(OCCCN2CCC(N(C)C)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: OWQWPXCWDHUFEH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 410.54, ALogP 4.39, HBA 4, HBD 1, PSA 44.39, QED 0.59
Compound (SMILES): Cc1cc(OCCCN2CCCC(N)C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: NGYCNCUOXVCKSV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.51, ALogP 4.18, HBA 4, HBD 2, PSA 67.17, QED 0.61
Compound (SMILES): CCN(CC)Cc1ccc(OCCN2CCN(C)CC2)cc1
InChIKey: HJHNSFAIVNLLMB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 20270 nM (pChEMBL 4.690000057220459)
Descriptors: MW 305.47, ALogP 2.15, HBA 4, HBD 0, PSA 18.95, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(OCCN2CCCCC2)cc1
InChIKey: YSGYMENPRIAWFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 290.45, ALogP 3.39, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCCCC2)cc1
InChIKey: ZTSAIYAJCFOIDJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.6
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCN(C)CC2)cc1
InChIKey: AXHPPPQCABHOLG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 9730 nM (pChEMBL 5.010000228881836)
Descriptors: MW 333.52, ALogP 2.93, HBA 4, HBD 0, PSA 18.95, QED 0.61
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: ODNFIZWBPRWOLE-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 331.46, ALogP 4.63, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccc(C#N)cc3)ccc2c1
InChIKey: LQLTVDHLUGEPRE-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 341.46, ALogP 4.8, HBA 3, HBD 0, PSA 39.92, QED 0.68
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2ncccc2c1
InChIKey: HUQYUKHHFHNJRR-CYBMUJFWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 240.35, ALogP 3.26, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): Cc1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGOSLGDEUKJOJV-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 254.38, ALogP 3.57, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3CC3)ccc2c1
InChIKey: HRMBWUJLMDNIED-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 280.42, ALogP 4.14, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2Cl)S1(=O)=O
InChIKey: HZFCYBLDOJMSFO-ZDUSSCGKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 381.89, ALogP 2.51, HBA 4, HBD 2, PSA 72.88, QED 0.81
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
InChIKey: HSMMZWQHSZFBQK-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 361.47, ALogP 2.17, HBA 4, HBD 2, PSA 72.88, QED 0.83
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
InChIKey: HSMMZWQHSZFBQK-HNNXBMFYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 2326 nM (pChEMBL 5.630000114440918)
Descriptors: MW 361.47, ALogP 2.17, HBA 4, HBD 2, PSA 72.88, QED 0.83
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIKey: PKVDODLSCSUTRW-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human NET-mediated norepinephrine uptake in MDCK-Net6 cells
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 377.47, ALogP 1.87, HBA 5, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cccc(OC)c2)S1(=O)=O
InChIKey: PKVDODLSCSUTRW-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 377.47, ALogP 1.87, HBA 5, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1ccccc1-c1ccccc1
InChIKey: QQOZWRPUOVGJDS-WVXBCFDCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 439.6, ALogP 7.07, HBA 2, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cc(Cl)ccc1C
InChIKey: ZOMODUIYBKFQKZ-KBMIEXCESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 411.97, ALogP 6.36, HBA 2, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1cccc(C)c1
InChIKey: XNLOKBBHYUNDHJ-CJFMBICVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 713 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.53, ALogP 5.71, HBA 2, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(=O)N3C[C@]4(C)C[C@H]3CC(C)(C)C4)cc2OC)c1
InChIKey: IVQNYSRYAHADJO-FQRUVTKNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement [3H]Arg human recombinant Vasopressin V2 receptor
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 420.55, ALogP 4.76, HBA 3, HBD 1, PSA 58.64, QED 0.78
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Displacement of [3H]PGF2alpha from human prostanoid FP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.91, ALogP 5.53, HBA 3, HBD 2, PSA 71.33, QED 0.42
Compound (SMILES): Cc1cc2cccc(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c2n1Cc1cccc(Cl)c1
InChIKey: BQDKQRRXORHZRW-KRWDZBQOSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE2 from human prostanoid EP4 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 446.93, ALogP 5.84, HBA 3, HBD 2, PSA 71.33, QED 0.39
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2F)CC1
InChIKey: DTHHTBOBQCINEW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 490.41, ALogP 4.04, HBA 6, HBD 2, PSA 118.21, QED 0.38
Compound (SMILES): NC(Cc1nc(-c2ccc(F)cn2)no1)C(=O)NC1=C(C(=O)O)CC(c2cc(F)cc(F)c2F)CC1
InChIKey: HWMSFDDABVZFCQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 505.43, ALogP 2.98, HBA 7, HBD 3, PSA 144.23, QED 0.33
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cn2)no1)NC1=C(C(=O)O)CC(c2ccc(F)nc2)CC1
InChIKey: IYSUVAFFXBQGFQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 455.42, ALogP 3.16, HBA 7, HBD 2, PSA 131.1, QED 0.52
Compound (SMILES): C[C@H]1CC(NC(=O)CCc2nc(-c3ccc(F)cn3)no2)=C(C(=O)O)C[C@H]1c1cc(F)cc(F)c1F
InChIKey: ZZCJGLUZCDJRRY-SMDDNHRTSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human niacin receptor expressed in CHO-KI cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 504.44, ALogP 4.29, HBA 6, HBD 2, PSA 118.21, QED 0.36
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(F)cc1)NO
InChIKey: FFOBSVYYGFGUBV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 311.31, ALogP 1.33, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Cl)cc1)NO
InChIKey: SZXKMGUTGNVAMC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 327.77, ALogP 1.85, HBA 4, HBD 4, PSA 107.53, QED 0.35
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1cccc(Br)c1)NO
InChIKey: FKBINUQUENYAFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccc(I)cc1)NO
InChIKey: FWBKUFKXMVZPTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.22, ALogP 1.8, HBA 4, HBD 4, PSA 107.53, QED 0.23
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NC(=O)NCCCCCC(=O)NO)cc1
InChIKey: XDTIBLCTJRACBX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human COLO205 cells assessed as induction of histone H3 acetylation
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 349.43, ALogP 2.49, HBA 4, HBD 4, PSA 107.53, QED 0.34
Compound (SMILES): Cc1cc(OCCCN2CC3CCCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): Cc1cc(OCCCN2C[C@H]3CCCN[C@H]3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VORZMLWIEYTBEN-JPYJTQIMSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor in SK-N-MC cells assessed as forskolin-stimulated cAMP release preincubated for 10 mins before forskolin challenge
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.55, ALogP 4.44, HBA 4, HBD 2, PSA 53.18, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccc(OCCCCN2CCCC2)cc1
InChIKey: YQCTUETUMMKYGA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.48, ALogP 3.78, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): CCN(CC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: LKWSLXYXCKNLKD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 306.49, ALogP 4.03, HBA 3, HBD 0, PSA 15.71, QED 0.54
Compound (SMILES): CCCN(CCC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: JXDHMYKXSASXPJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 11690 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.55, ALogP 4.81, HBA 3, HBD 0, PSA 15.71, QED 0.45
Compound (SMILES): CCCCN(CCCC)CCCCOc1ccc(CN(CC)CC)cc1
InChIKey: HMZXNZBXXGPQEG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE after 15 mins by Ellman's method
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 362.6, ALogP 5.59, HBA 3, HBD 0, PSA 15.71, QED 0.36