lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)Oc1ccccc1CC(c1ccccc1)N1CCNCC1
InChIKey: VCVDPONUNCPTCQ-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.39, ALogP 3.48, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): O=C(CCc1ccc(-c2ccc(O)cc2)cc1)Nc1ccccc1C(=O)O
InChIKey: VBPMQBZODXGVDD-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]-nicotinic acid from N-flag-tagged human HCA2 receptor expressed in HEK293T cell membranes by scintillation counting analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 361.4, ALogP 4.33, HBA 3, HBD 3, PSA 86.63, QED 0.61
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3cccc(F)c3F)c(=O)c1n2C
InChIKey: HCQNYJDVPCTEMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Reticulocyte Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1751 ]
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 345.37, ALogP 3.58, HBA 5, HBD 0, PSA 39.82, QED 0.56
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)cccc3Cl)c(=O)c1n2C
InChIKey: SHVSKAPAJUEYRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 361.83, ALogP 4.1, HBA 5, HBD 0, PSA 39.82, QED 0.54
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(F)c(F)c3F)c(=O)c1n2C
InChIKey: NOZQDFSANILJNV-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 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 363.36, ALogP 3.72, HBA 5, HBD 0, PSA 39.82, QED 0.51
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3c(F)c(F)cc(F)c3F)c(=O)c1n2C
InChIKey: PYWNMCQNRVDUCK-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 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 381.35, ALogP 3.86, HBA 5, HBD 0, PSA 39.82, QED 0.39
Compound (SMILES): Cc1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nc(-c2ccccc2)n1
InChIKey: PDKGFOSJNKVHSS-HXUWFJFHSA-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 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.55, ALogP 5.69, HBA 4, HBD 0, PSA 41.91, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: SRXOZHFYOQRTMB-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 348.45, ALogP 3.73, HBA 5, HBD 0, PSA 51.14, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cncnc3)ccc2c1
InChIKey: IBAYEFUGCWIWRD-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 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 318.42, ALogP 3.72, HBA 4, HBD 0, PSA 41.91, QED 0.74
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cccs3)ccc2c1
InChIKey: WCQVQORJCDHBCN-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CNCCCCN1c2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: YFXILLLEWBTOSN-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 = 2042 nM (pChEMBL 5.690000057220459)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 363.41, ALogP 2.21, HBA 4, HBD 1, PSA 69.72, QED 0.85
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: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
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: Agonist activity at GR in human A549 cells transfected with luciferase gene linked to MMTV promoter assessed as luciferase transactivation activity after 24 hrs
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to AR
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.53, ALogP 6.71, HBA 5, HBD 1, PSA 63.99, QED 0.26
Compound (SMILES): COc1c(F)cccc1CC(c1ccccc1)N1CCNCC1
InChIKey: RANMCMHHAKTCAZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 3160 nM (pChEMBL 5.5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4060 nM (pChEMBL 5.389999866485596)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 314.4, ALogP 3.02, HBA 3, HBD 1, PSA 24.5, QED 0.92
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccc(C(F)(F)F)cc3F)c(=O)c1n2C
InChIKey: GRPGTKQXMLJTDC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954, 1631 ]
Measurement: Potency = 15955.6 nM (pChEMBL 4.800000190734863)
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 M1 isoform. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
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: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 73 nM (pChEMBL 7.139999866485596)
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: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 290.6 nM (pChEMBL 6.539999961853027)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
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 relative to linoleic acid
Measurement: IC50 = 1000 nM (pChEMBL 6)
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, 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 = 3100 nM (pChEMBL 5.510000228881836)
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, 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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.43, ALogP 2.11, HBA 4, HBD 2, PSA 69.64, QED 0.8
Compound (SMILES): Fc1ccccc1C(Cc1ccccc1OC(F)F)N1CCNCC1
InChIKey: FCEXIPULXFOGIW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 10000 nM (pChEMBL 5)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1760 nM (pChEMBL 5.75)
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 = 24 nM (pChEMBL 7.619999885559082)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]dopamine from human DAT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
Compound (SMILES): O=C(CCCCCNC(=O)NC(=O)c1ccccc1)NO
InChIKey: VQLQZMGNGMOMPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 321.38, ALogP 1.97, HBA 4, HBD 4, PSA 107.53, QED 0.32
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(O)c3)c(=O)c21
InChIKey: PTQIMFRZBDFMMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary LDH Assay for Activators of Human Reticulocyte Pyruvate Kinase: for Probe SAR. (Class of assay: confirmatory) [Related pubchem assays: 2095, 1631 ]
Measurement: Potency = 3260.9 nM (pChEMBL 5.489999771118164)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
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: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
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-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 = 2113 nM (pChEMBL 5.670000076293945)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 2409 nM (pChEMBL 5.619999885559082)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): Cc1ccc(SC(CC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIKey: IEIVEWHOYWOARU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 314.41, ALogP 4.12, HBA 3, HBD 1, PSA 54.37, QED 0.64
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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 368.37, ALogP 3.91, HBA 3, HBD 1, PSA 24.5, QED 0.81
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: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.48, ALogP 3.79, HBA 4, HBD 2, PSA 67.17, QED 0.64
Compound (SMILES): Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cn1
InChIKey: ODNFIZWBPRWOLE-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
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), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
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: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 280.42, ALogP 4.14, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccccc2C)S1(=O)=O
InChIKey: HSMMZWQHSZFBQK-OAHLLOKOSA-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 = 1872 nM (pChEMBL 5.730000019073486)
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 noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
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 dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human recombinant DAT expressed in CHO cells
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 377.47, ALogP 1.87, HBA 5, HBD 2, PSA 82.11, QED 0.77
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: TWQIOOHEKFFYJQ-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP 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): O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO
InChIKey: RVWKGSCHYRXCNC-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 372.22, ALogP 1.95, HBA 4, HBD 4, PSA 107.53, QED 0.33
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: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
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 H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in human SK-N-MC cells
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): Cn1ncc2c(NC(=O)NCc3ccc(C(F)(F)F)cc3CCC(C)(C)C)cccc21
InChIKey: SMJCAASNPAKOIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 assessed as inhibition of capsaicin-induced effect
Measurement: IC50 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 432.49, ALogP 5.89, HBA 3, HBD 2, PSA 58.95, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C(C)(C)C)ccc2c1
InChIKey: SNWGSQTYVCUKGJ-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.46, ALogP 4.56, HBA 2, HBD 0, PSA 16.13, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccoc3)ccc2c1
InChIKey: ZTMMRPYTOJQXRD-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 4.52, HBA 3, HBD 0, PSA 29.27, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccsc3)ccc2c1
InChIKey: VWVKTJUUIXCTMF-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 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 322.48, ALogP 4.99, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): Cc1n[nH]c(C)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: VRYZIAQDGOAPGT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 334.47, ALogP 4.27, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1C
InChIKey: DTNZMCVNYXFSAS-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 334.47, ALogP 3.97, HBA 4, HBD 0, PSA 33.95, QED 0.72
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2)S1(=O)=O
InChIKey: VUEFLJKLCMGDEG-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 365.43, ALogP 2, HBA 4, HBD 2, PSA 72.88, QED 0.82
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-CYBMUJFWSA-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 = 998 nM (pChEMBL 6)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2ccc(F)cc2F)S1(=O)=O
InChIKey: JWVNRZQALLUPMN-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-CYBMUJFWSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cccc2c(Cl)cn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: RMUKIVLVEMOFHB-HNNXBMFYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 930 nM (pChEMBL 6.0320000648498535)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: LFJXCZVMRYLIQY-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 110 nM (pChEMBL 6.959000110626221)
Descriptors: MW 467.35, ALogP 6.19, HBA 3, HBD 2, PSA 71.33, QED 0.36
Compound (SMILES): C[C@H](NC(=O)c1cc(F)cc2ccn(Cc3cccc(Cl)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: UCTQPNSFBJKPRX-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 504 nM (pChEMBL 6.297999858856201)
Descriptors: MW 450.9, ALogP 5.67, HBA 3, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): Cc1cc(OCCCN2CC3CCNC3C2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: GWXYGVYIVWODLJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 408.52, ALogP 4.05, HBA 4, HBD 2, PSA 53.18, QED 0.6
Compound (SMILES): Cc1n[nH]cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: RXMDPWZLESOEDF-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 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 320.44, ALogP 3.96, HBA 3, HBD 1, PSA 44.81, QED 0.79
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3ccn[nH]3)ccc2c1
InChIKey: MNBLFGKPLGBLBJ-CQSZACIVSA-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn[nH]c3)ccc2c1
InChIKey: CBYMJXSYCPSHQC-CQSZACIVSA-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 = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 306.41, ALogP 3.65, HBA 3, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCOC(=O)c1cc(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)on1
InChIKey: YFORIZAFPLSIPG-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.46, ALogP 4.09, HBA 6, HBD 0, PSA 68.46, QED 0.6
Compound (SMILES): CCOC(=O)c1c(C)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: STCHMMQIQVRPTC-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.49, ALogP 4.4, HBA 6, HBD 0, PSA 68.46, QED 0.58
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2cc(F)ccc2F)S1(=O)=O
InChIKey: UJEHPOIYQOLYRD-ZDUSSCGKSA-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 = 2086 nM (pChEMBL 5.679999828338623)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-GFCCVEGCSA-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 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@@H](O)CCN1c2ccccc2N(c2c(F)cccc2F)S1(=O)=O
InChIKey: KCQQWPYAESYXHU-LBPRGKRZSA-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 = 2618 nM (pChEMBL 5.579999923706055)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): CNC[C@H](O)CCN1c2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: RDRQTGHODUVHMX-CYBMUJFWSA-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 383.42, ALogP 2.14, HBA 4, HBD 2, PSA 72.88, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: OJSYHQJJZVGGBN-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 785 nM (pChEMBL 6.105000019073486)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3cc(Cl)cc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIKey: HQCZRLVYPNLNQN-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 516.9, ALogP 6.43, HBA 4, HBD 2, PSA 80.56, QED 0.3
Compound (SMILES): C[C@H](NC(=O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: UINDZFWNNOYDTP-INIZCTEOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 580 nM (pChEMBL 6.236999988555908)
Descriptors: MW 466.46, ALogP 5.9, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)c1ccc(C(=O)O)cc1
InChIKey: GRRCVJJBAWZRGZ-HNNXBMFYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Displacement of [3H]SQ-29548 from human prostanoid TP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 100 nM (pChEMBL 7)
Descriptors: MW 500.9, ALogP 6.55, HBA 3, HBD 2, PSA 71.33, QED 0.32
Compound (SMILES): Cc1cc(OCCCN2CC3C(C2)N3C)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: SDOQBCOFSSDBJV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): Cc1nc(C)c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)o1
InChIKey: BZUOLQNPHMFGPW-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 4.53, HBA 4, HBD 0, PSA 42.16, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cc(Br)no3)ccc2c1
InChIKey: RLDOROHJMZJOFY-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 386.29, ALogP 4.68, HBA 4, HBD 0, PSA 42.16, QED 0.65
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nccs3)ccc2c1
InChIKey: UHGSEJDZVOPSFT-CQSZACIVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 323.46, ALogP 4.39, HBA 4, HBD 0, PSA 29.02, QED 0.71
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(C3=NCCS3)ccc2c1
InChIKey: CQOZCJAFTZEIHN-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 325.48, ALogP 3.76, HBA 4, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): Cc1nc(-c2cnccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: GPHSVVRXIKKAFP-MRXNPFEDSA-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 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 415.57, ALogP 5.15, HBA 6, HBD 0, PSA 54.8, QED 0.45
Compound (SMILES): CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SGVUYXVVBNOJLA-SFHVURJKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor by PRB assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 388.39, ALogP 4.39, HBA 3, HBD 0, PSA 53.33, QED 0.78
Compound (SMILES): N#Cc1ccc(Oc2ccc(F)cc2F)cc1C(F)(F)F
InChIKey: DZTBXKURUYOIDD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in baculovirus Sf9 cells system by scintillation counting
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 299.2, ALogP 4.65, HBA 2, HBD 0, PSA 33.02, QED 0.76
Compound (SMILES): CC1(C)CN(Cc2ccccc2F)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: SVKKMYXNPUJKLG-SFHVURJKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in baculovirus Sf9 cells system by scintillation counting
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 406.38, ALogP 4.53, HBA 3, HBD 0, PSA 53.33, QED 0.7
Compound (SMILES): CSc1ccc(CN2CC(C)(C)[C@@H](Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIKey: MFUPVAJJYYGPPT-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]DHT from human AR expressed in baculovirus Sf9 cells system by scintillation counting
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 434.48, ALogP 5.11, HBA 4, HBD 0, PSA 53.33, QED 0.61
Compound (SMILES): COc1cc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)ccc1-c1csc2ccccc12
InChIKey: UXYNEKLEPXVKQZ-WXTAPIANSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human Vasopressin V1a receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 419.59, ALogP 6.62, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cccc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: BWXAZFCPGFKANL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human prostanoid EP3 receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 478.47, ALogP 5.83, HBA 3, HBD 2, PSA 71.33, QED 0.37
Compound (SMILES): O=C(O)c1ccc(C2(NC(=O)c3cc(Cl)cc4ccn(Cc5ccc(C(F)(F)F)cc5)c34)CC2)cc1
InChIKey: IFKQAJFRAOXFQO-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human prostanoid IP receptor expressed in HEK293-EBNA cells after 60 mins by scintillation counting
Measurement: Ki >= 1291 nM (pChEMBL 5.888999938964844)
Descriptors: MW 512.92, ALogP 6.48, HBA 3, HBD 2, PSA 71.33, QED 0.31
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: QSIXIKNWMURNPT-BKZSBQMKSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 433.2, ALogP -2.52, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CCN(CC)CC.CCO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: SDMBWEOBBCMGIF-RQDZQORCSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 447.23, ALogP -2.13, HBA 11, HBD 6, PSA 222.36, QED 0.19
Compound (SMILES): CC(C)(C)O/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1.CCN(CC)CC
InChIKey: XLYQWPVJIOUUCF-VYFIMUGFSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 3510 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.28, ALogP -1.35, HBA 11, HBD 6, PSA 222.36, QED 0.2
Compound (SMILES): CC(C)(CC(=O)N1CC[C@@H](O)C1)NCC(=O)N1CCC[C@H]1C#N
InChIKey: CIQOXZIOZUZYAP-QWHCGFSZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 322.41, ALogP -0.15, HBA 5, HBD 2, PSA 96.67, QED 0.73
Compound (SMILES): CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VQKSCYBKUIDZEI-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 324.4, ALogP 0.83, HBA 4, HBD 1, PSA 76.44, QED 0.81