lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1C
InChIKey: KNVLMNKVHMDRKF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase strand transfer activity by gel-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 367.38, ALogP 2.83, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): COc1ccc(CNC(=O)c2nc(-c3ccc(F)cc3)[nH]c(=O)c2O)cc1
InChIKey: GODVCPDAEMPHTG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 369.35, ALogP 2.22, HBA 5, HBD 3, PSA 104.31, QED 0.64
Compound (SMILES): O=C(NCCc1ccc(F)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: BTLZWDLPNDTPJQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.34, ALogP 2.39, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: CRWZJCFVPGFHRX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(O)cc1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: CKGNTOHGLMLZEB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 355.33, ALogP 1.92, HBA 5, HBD 4, PSA 115.31, QED 0.57
Compound (SMILES): O=C(NCc1cccc(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: SZKWZWDRRWMOLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccccc1F)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: HNABGDBYDRJYOK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1cccc(Cl)c1F)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: TZMBHWGZSZLKAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 391.76, ALogP 3, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)c(Cl)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: YJCIOHLDVOHJLV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 391.76, ALogP 3, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1cc(F)c(F)c(F)c1)c1nc(-c2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: VQWSQLSPVDZODO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 393.3, ALogP 2.63, HBA 4, HBD 3, PSA 95.08, QED 0.47
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccccc2)[nH]c(=O)c1O
InChIKey: RBJOSAOJJYPLJG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 339.33, ALogP 2.21, HBA 4, HBD 3, PSA 95.08, QED 0.68
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(Cc2ccc(F)cc2)[nH]c(=O)c1O
InChIKey: IHUNJZMUJLLJET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 371.34, ALogP 2.27, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(Cl)cc2)[nH]c(=O)c1O
InChIKey: NFJPMOLYFYVIAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 373.77, ALogP 2.87, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccccc2F)[nH]c(=O)c1O
InChIKey: IAEQPAJVJCMHCP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2ccc(Br)cc2)[nH]c(=O)c1O
InChIKey: YXSUPAQPJMXEAF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 418.22, ALogP 2.97, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1nc(-c2cccc(F)c2)[nH]c(=O)c1O
InChIKey: QRLIEXSZMDANDN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant wild type integrase 3'-processing activity by gel-based assays
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 357.32, ALogP 2.35, HBA 4, HBD 3, PSA 95.08, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)c1ccc(NC(=O)CSc2ncncc2-c2cccc3ccccc23)c(Cl)c1
InChIKey: VRTQXZCZBFQATG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase assessed as inhibition of biotin-dUTP incorporation using hybrid poly (A).oligo (dT)15 template primer incubated for 1 hr at 37 degC by ELISA method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 535.03, ALogP 4.97, HBA 7, HBD 2, PSA 110.28, QED 0.18
Compound (SMILES): Cc1csc(Nc2nc(-c3nccs3)cs2)n1
InChIKey: MTDICDDISWICOM-UHFFFAOYSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of human recombinant Sphk2 after 60 mins by ADP2 fluorescence intensity assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 280.4, ALogP 3.78, HBA 7, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCC/C=C/C(=O)C2
InChIKey: KJSCBKPBVNGONE-XOVSCCBYSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.4, ALogP 3.58, HBA 5, HBD 1, PSA 72.83, QED 0.8
Compound (SMILES): CC(C)[C@@H](NC(=O)Nc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: KCOGGROHLKTVAE-BWKNWUBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 458, ALogP 4.63, HBA 3, HBD 3, PSA 81.67, QED 0.61
Compound (SMILES): CC(C)[C@@H](NC(=O)NC1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: IYXJFNAYJSQZSH-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.02, ALogP 4.05, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-FIXDAVPBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-KTIHBUSBSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@@H]1CC[C@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-ZSTWQFLISA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): Nc1ncnc2c1ncn2C1=C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CXOXDCKVIMMEHC-CGMLFGJQSA-N
Target: AdoHcyase_NAD domain-containing protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: G1SVH0
Assay: S-Adenosylhomocysteine Hydrolase (SAHase) Inhibition: As a consequence of "D"-Isoneplanocin and "L"-Isoneplanocin, being isomers of Neplanocin A, which on one hand is a potent inhibitor of S-adenosylhomocysteine hydrolase (SAHase), a mechanism agreed upon as one source of its antiviral activity and on the other hand thought to contribute to cytotoxicity, the inhibitory efficiency on SAHase activity was assayed (source: rabbit erythrocytes). The inhibition of SAHase activity can be quantitated by the release of free homocysteine. SAHase from rabbit erythrocytes (Sigma) is dialyzed at 4° C. for 2 h in a buffer containing 20% glycerol and 50 mM potassium phosphate pH 7.4. The presence of adenosine deaminase insures that the reaction will proceed in the forward (hydrolysis) direction only. The enzyme preparation is incubated with or without the target compounds at different concentrations in 50 mM potassium phosphate buffer pH 7.4 for 5 minutes at 37° C. before SAH is added. The formation of homocysteine is detected using the Measure-iT thiol quantitation reagent according to the manufacturer's instructions (Life technologies, Carlsbad, Calif.). Plates are read on Spectra Max M2 (Molecular Devices).
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 263.26, ALogP -1.41, HBA 8, HBD 4, PSA 130.31, QED 0.52
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCC2)C1
InChIKey: WWEXFJSAHWQFBA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 621.3 nM (pChEMBL 6.210000038146973)
Descriptors: MW 416.63, ALogP 6.3, HBA 3, HBD 0, PSA 6.48, QED 0.42
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCCCC2)C1
InChIKey: PJXULSBRZWCAJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 905.3 nM (pChEMBL 6.039999961853027)
Descriptors: MW 430.66, ALogP 6.69, HBA 3, HBD 0, PSA 6.48, QED 0.39
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCOCC2)C1
InChIKey: TWOMIKAXPRBJNB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-DA uptake in human dopamine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 852.3 nM (pChEMBL 6.070000171661377)
Descriptors: MW 432.63, ALogP 5.54, HBA 4, HBD 0, PSA 15.71, QED 0.46
Compound (SMILES): C1=C(Cc2ccccc2)CCN(CCC(c2csc3ccccc23)N2CCNCC2)C1
InChIKey: MLGACOKYDQJTGD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 635.4 nM (pChEMBL 6.199999809265137)
Descriptors: MW 431.65, ALogP 5.11, HBA 4, HBD 1, PSA 18.51, QED 0.52
Compound (SMILES): Clc1ccc(C(CCN2CC=C(Cc3ccccc3)CC2)N2CCCC2)cc1Cl
InChIKey: AAXDLPLNFKHHPR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 425.7 nM (pChEMBL 6.369999885559082)
Descriptors: MW 429.44, ALogP 6.4, HBA 2, HBD 0, PSA 6.48, QED 0.47
Compound (SMILES): Clc1ccc(C(CCN2CCOCC2)N2CCCC2)cc1Cl
InChIKey: UPVLRNUPSLZGHM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 389.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 343.3, ALogP 3.85, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): CNCCC(c1ccc(F)cc1F)N1CCOCC1
InChIKey: HFKOIMHFPUBUFE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 327.9 nM (pChEMBL 6.480000019073486)
Descriptors: MW 270.32, ALogP 1.95, HBA 3, HBD 1, PSA 24.5, QED 0.88
Compound (SMILES): CN(C)CCC(c1cc2ccccc2s1)N1CCOCC1
InChIKey: JQUXSYNGQWDWDG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 449.2 nM (pChEMBL 6.349999904632568)
Descriptors: MW 304.46, ALogP 3.23, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CCC(c1cc2ccccc2s1)N1CCCC1
InChIKey: FFTJRFHZXXMTTK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1csc2ccccc12)N1CCOCC1
InChIKey: SWBSCJHQPHFHOQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 1187.8 nM (pChEMBL 5.920000076293945)
Descriptors: MW 304.46, ALogP 3.23, HBA 4, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CCC(c1csc2ccccc12)N1CCCC1
InChIKey: QHRPNPFRUGWUJT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 425.3 nM (pChEMBL 6.369999885559082)
Descriptors: MW 288.46, ALogP 3.99, HBA 3, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCOCC1
InChIKey: KEGBICCDHKITSP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 378.5 nM (pChEMBL 6.420000076293945)
Descriptors: MW 317.26, ALogP 3.32, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: JDOZNEHOYKLUQH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 546.1 nM (pChEMBL 6.260000228881836)
Descriptors: MW 315.29, ALogP 4.47, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIKey: SWFPZMNSOVHJBG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 399.3 nM (pChEMBL 6.400000095367432)
Descriptors: MW 316.28, ALogP 2.89, HBA 3, HBD 1, PSA 18.51, QED 0.9
Compound (SMILES): CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: RTJQGAYVHIKRGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 501.4 nM (pChEMBL 6.300000190734863)
Descriptors: MW 301.26, ALogP 4.08, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): COc1ccc2cc(C(CCN(C)C)N3CCCC3)ccc2c1Cl
InChIKey: NTSASDUHAQEZEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-serotonin uptake in human SERT expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 337.6 nM (pChEMBL 6.46999979019165)
Descriptors: MW 346.9, ALogP 4.59, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CCN(CC)CCC(c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NYBUFVNFJIAWTL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-NE uptake in human norepinephrine transporter expressed in HEK293 cells by scintillation counting
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 329.32, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CC(C)[C@@H](NC(=O)N[C@H]1CC[C@@H](O)C1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: OHILZTIHDULTLZ-SMOZNVCYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.02, ALogP 3.02, HBA 4, HBD 4, PSA 101.9, QED 0.54
Compound (SMILES): CC[C@@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: AMKRUSAWHXIGES-HFXUHXBXSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.01, ALogP 3.91, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC[C@H](C)NC(=O)N[C@@H](C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1)C(C)C
InChIKey: AMKRUSAWHXIGES-QUZZAMIASA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 438.01, ALogP 3.91, HBA 3, HBD 3, PSA 81.67, QED 0.63
Compound (SMILES): CC(C)[C@@H](NC(=O)NCc1ccccc1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: VDNLUDJVAVJIJV-GJZUVCINSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 472.03, ALogP 4.31, HBA 3, HBD 3, PSA 81.67, QED 0.59
Compound (SMILES): CC(C)[C@@H](NC(=O)N1CCCC1)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: YNDNZLZRSDDUEH-XXBNENTESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436, ALogP 3.62, HBA 3, HBD 2, PSA 72.88, QED 0.76
Compound (SMILES): CC(C)[C@@H](NC(=O)C[C@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: MCGBRPPVNAYOKQ-LYLBAIIYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 424.97, ALogP 2.7, HBA 4, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-REDKUUPNSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)C[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: MCGBRPPVNAYOKQ-YOMUGFJLSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.97, ALogP 2.7, HBA 4, HBD 3, PSA 89.87, QED 0.65
Compound (SMILES): CC(C)[C@@H](NC(=O)NC[C@@H](C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: HMBHNHFKXQNPGY-LDJQZATESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 439.98, ALogP 2.49, HBA 4, HBD 4, PSA 101.9, QED 0.55
Compound (SMILES): CC(C)[C@@H](NC(=O)NCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: GTDPZONCGOCXOD-JPYJTQIMSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.01, ALogP 2.88, HBA 4, HBD 4, PSA 101.9, QED 0.53
Compound (SMILES): CC(C)[C@@H](NC(=O)CCC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1
InChIKey: FPRLELFWIAKJTK-YKSBVNFPSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [125I]MIP-1alpha from CCR1 in human THP1 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.02, ALogP 3.48, HBA 4, HBD 3, PSA 89.87, QED 0.59
Compound (SMILES): CCOC(=O)c1ccc(-c2cn(Cc3ccccc3)c3ccccc23)cc1
InChIKey: VFHUVLOTZSSZDR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in PAR-1-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.44, ALogP 5.53, HBA 3, HBD 0, PSA 31.23, QED 0.44
Compound (SMILES): COc1ccc(-c2c(CO)n(C)c3ccc(C#N)cc23)cn1
InChIKey: PANVKFFJOGCHHE-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 293.33, ALogP 2.61, HBA 5, HBD 1, PSA 71.07, QED 0.81
Compound (SMILES): COc1ccc(-c2c(CO)n(Cc3cccc(OC(F)(F)F)c3)c3ncccc23)cn1
InChIKey: RRHHJYRJNQVUOX-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.4, ALogP 4.55, HBA 6, HBD 1, PSA 69.4, QED 0.49
Compound (SMILES): COCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: XIGFCTDYKQUJCT-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 785 nM (pChEMBL 6.110000133514404)
Descriptors: MW 296.33, ALogP 3.9, HBA 4, HBD 0, PSA 57.3, QED 0.54
Compound (SMILES): CCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: JTVVSKROSCFQOA-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 324.38, ALogP 4.68, HBA 4, HBD 0, PSA 57.3, QED 0.38
Compound (SMILES): Cn1c(COCc2ccccc2)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIKey: IHTHTJNSUCSDLQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.42, ALogP 5.47, HBA 4, HBD 0, PSA 57.3, QED 0.33
Compound (SMILES): CNCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: PMUALUNJLKJWFQ-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 295.34, ALogP 3.47, HBA 4, HBD 1, PSA 60.1, QED 0.59
Compound (SMILES): COCCOCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: BKTYMSQHBLUMCR-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 5130 nM (pChEMBL 5.289999961853027)
Descriptors: MW 340.38, ALogP 3.92, HBA 5, HBD 0, PSA 66.53, QED 0.37
Compound (SMILES): CCCNCc1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2n1C
InChIKey: OKOGLUWUDPTGQC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at PAR4 in PAR-4-AP-stimulated human platelets compound pretreated for 5 mins by fluorescent PAC1 integrin alpha2bb3 activation assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 323.4, ALogP 4.25, HBA 4, HBD 1, PSA 60.1, QED 0.42
Compound (SMILES): COc1cc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)ccc1O
InChIKey: NXNYJRIDDRGZPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.47, ALogP 4.59, HBA 6, HBD 2, PSA 84.34, QED 0.69
Compound (SMILES): COc1cc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)ccc1N
InChIKey: OFZMBDGBUPSTGF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 382.49, ALogP 4.47, HBA 6, HBD 2, PSA 90.13, QED 0.65
Compound (SMILES): Nc1cccc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)c1
InChIKey: KYNCPQXYTBATDE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 352.46, ALogP 4.46, HBA 5, HBD 2, PSA 80.9, QED 0.68
Compound (SMILES): O=C(Nc1nsc2ncc(-c3ccc(O)cc3)cc12)C1CCCCC1
InChIKey: JUQADQJTBFYLNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 353.45, ALogP 4.58, HBA 5, HBD 2, PSA 75.11, QED 0.72
Compound (SMILES): COc1ccc(-c2cnc3snc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: AYOYQYCMTQUYJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.5, ALogP 4.89, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): O=C(Nc1nsc2ncc(-c3cccs3)cc12)C1CCCCC1
InChIKey: QTONPULMKAETEL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 343.48, ALogP 4.94, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1nsc2ncc(-c3ccsc3)cc12)C1CCCCC1
InChIKey: DLXKNBSVVYDBON-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 343.48, ALogP 4.94, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3snc(NC(=O)C4CCC4)c3c2)cc1OC
InChIKey: SNYKSBRDMYVTLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 369.45, ALogP 4.11, HBA 6, HBD 1, PSA 73.34, QED 0.73
Compound (SMILES): COc1ccc(-c2cnc3snc(NC(=O)C4CCCC4)c3c2)cc1OC
InChIKey: OHBWYFZGBZENBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 383.47, ALogP 4.5, HBA 6, HBD 1, PSA 73.34, QED 0.7
Compound (SMILES): COc1ccc(-c2cnc3snc(NC(=O)C4CCCCCC4)c3c2)cc1OC
InChIKey: LFCLOZYBTATOAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 411.53, ALogP 5.28, HBA 6, HBD 1, PSA 73.34, QED 0.58
Compound (SMILES): COc1ccc(-c2cnc3snc(NC(=O)C4CCNCC4)c3c2)cc1OC
InChIKey: COOOQAODRAHUFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 398.49, ALogP 3.31, HBA 7, HBD 2, PSA 85.37, QED 0.69
Compound (SMILES): COc1ccc(-c2ccc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: SJBQEOLGSVINEP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.52, ALogP 6.1, HBA 4, HBD 1, PSA 47.56, QED 0.57
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: HGVYGHNZFIZVJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(-c2cnc3scc(NC(=O)C4CCCCC4)c3n2)cc1OC
InChIKey: HHLFERIUOTYKKU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 397.5, ALogP 4.89, HBA 6, HBD 1, PSA 73.34, QED 0.66
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: QVADIDYLQUXJQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 379.46, ALogP 4.77, HBA 4, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc3snc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: AGXMBMZDHYJOSM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 396.51, ALogP 5.5, HBA 5, HBD 1, PSA 60.45, QED 0.62
Compound (SMILES): COc1ccc(-c2ccc3onc(NC(=O)C4CCCCC4)c3c2)cc1OC
InChIKey: XKHIRYYUEOSGBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 380.44, ALogP 5.03, HBA 5, HBD 1, PSA 73.59, QED 0.67
Compound (SMILES): COc1ccc(-c2cnc3ncnc(NC(=O)C4CCCCC4)c3n2)cc1OC
InChIKey: RJTXPNSTADXECA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Binding affinity to DRAK2 (unknown origin) ATP site
Measurement: Kd = 180 nM (pChEMBL 6.75)
Descriptors: MW 393.45, ALogP 3.62, HBA 7, HBD 1, PSA 99.12, QED 0.71
Compound (SMILES): COc1cccc(/C=N/N=C/c2cccc(OC)c2)c1
InChIKey: FBNPHFBYHYNMHC-JYFOCSDGSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Negative allosteric modulator activity at human muscarinic acetylcholine receptor M5 expressed in CHO cells by fluorometric imaging plate reader
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 268.32, ALogP 3.16, HBA 4, HBD 0, PSA 43.18, QED 0.62
Compound (SMILES): Clc1cccc(/C=N/N=C/c2cccc(Cl)c2)c1
InChIKey: XMOVWXSCYLINBJ-BEQMOXJMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Silent allosteric modulator activity at human muscarinic acetylcholine receptor M5 expressed in CHO cells by fluorometric imaging plate reader
Measurement: EC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 277.15, ALogP 4.45, HBA 2, HBD 0, PSA 24.72, QED 0.58
Compound (SMILES): O=C(N[C@H]1C[C@@H](O)C1)c1ccc(C#Cc2cccc(F)c2)cn1
InChIKey: UEMINSPNEHIVQD-IYBDPMFKSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Positive allosteric modulator activity at human muscarinic acetylcholine receptor M5 expressed in CHO cells by fluorometric imaging plate reader
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 310.33, ALogP 1.87, HBA 3, HBD 2, PSA 62.22, QED 0.83
Compound (SMILES): O=C(NO)c1ccc(N2CCN(c3cccnc3)C2=O)cc1
InChIKey: CFQSWABMYGITKP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 298.3, ALogP 1.65, HBA 4, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(N2CCN(c3cnc4ccccc4c3)C2=O)cc1
InChIKey: VYAAAIYHUZEOAO-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.36, ALogP 2.8, HBA 4, HBD 2, PSA 85.77, QED 0.56
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3ccccc3)C2=O)cc1
InChIKey: GIHUYNYTDYNUMY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 311.34, ALogP 2.25, HBA 3, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3ccc(F)cc3)C2=O)cc1
InChIKey: CEFRJLUYBQEKQU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 329.33, ALogP 2.39, HBA 3, HBD 2, PSA 72.88, QED 0.67
Compound (SMILES): COc1ccc(CN2CCN(c3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: BHZBZYCRXWOUJU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 341.37, ALogP 2.26, HBA 4, HBD 2, PSA 82.11, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)C2=O)cc1
InChIKey: MOOBPKBFBOECGY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 379.34, ALogP 3.27, HBA 3, HBD 2, PSA 72.88, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3ccncc3)C2=O)cc1
InChIKey: WSUPPHLBTYXZDY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 312.33, ALogP 1.64, HBA 4, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3cccnc3)C2=O)cc1
InChIKey: VJFKWEBGTAARBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 312.33, ALogP 1.64, HBA 4, HBD 2, PSA 85.77, QED 0.66
Compound (SMILES): CN(C)c1cccc(CN2CCN(c3ccc(C(=O)NO)cc3)C2=O)c1
InChIKey: KLZXDNCNMZMQLN-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 354.41, ALogP 2.31, HBA 4, HBD 2, PSA 76.12, QED 0.64
Compound (SMILES): CN(C)Cc1cccc(CN2CCN(c3ccc(C(=O)NO)cc3)C2=O)c1
InChIKey: GZEWVGAYVCYDDU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 368.44, ALogP 2.31, HBA 4, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(CN2CCN(c3ccc(C(=O)NO)cc3)C2=O)cc1
InChIKey: AENRTCXZCSDUJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.44, ALogP 2.31, HBA 4, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3cccc4ccccc34)C2=O)cc1
InChIKey: BVUHWLRXRIFDGJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 361.4, ALogP 3.4, HBA 3, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3ccc4ccccc4c3)C2=O)cc1
InChIKey: ZONSAALBJUAOSH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 361.4, ALogP 3.4, HBA 3, HBD 2, PSA 72.88, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(N2CCN(Cc3cccc4ncccc34)C2=O)cc1
InChIKey: WOEJMJYDVLKHTG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 362.39, ALogP 2.8, HBA 4, HBD 2, PSA 85.77, QED 0.55
Compound (SMILES): CCN(CC)Cc1ccc2cc(CN3CCN(c4ccc(C(=O)NO)cc4)C3=O)ccc2c1
InChIKey: OYQJWPBKHXGDCV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 446.55, ALogP 4.24, HBA 4, HBD 2, PSA 76.12, QED 0.4
Compound (SMILES): O=C(NO)c1ccc(N2CCN(CCc3ccccc3)C2=O)cc1
InChIKey: FEHFKUIBPASWRG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 325.37, ALogP 2.29, HBA 3, HBD 2, PSA 72.88, QED 0.65
Compound (SMILES): Cn1cc(CCN2CCN(c3ccc(C(=O)NO)cc3)C2=O)c2ccccc21
InChIKey: BVAIHWIQNZXZHM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 378.43, ALogP 2.78, HBA 4, HBD 2, PSA 77.81, QED 0.53
Compound (SMILES): CC(C)CN1CCN(c2ccc(C(=O)NO)cc2)C1=O
InChIKey: PSHCLCHBWFLYPZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 277.32, ALogP 1.7, HBA 3, HBD 2, PSA 72.88, QED 0.65
Compound (SMILES): O=C(NO)c1ccc(N2CCN(CCCN3CCOCC3)C2=O)cc1
InChIKey: OMDIMUNNILCRHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.4, ALogP 0.77, HBA 5, HBD 2, PSA 85.35, QED 0.59
Compound (SMILES): O=C(NO)c1ccc(N2CCN(CCCN3CCCC3)C2=O)cc1
InChIKey: FUGAQPGLPZMSHL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate by fluorescence assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 332.4, ALogP 1.53, HBA 4, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): CC(c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: RGULXVMJKXEFTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): C[C@@H](c1ccc2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: RGULXVMJKXEFTA-MERQFXBCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 267.33, ALogP 3.57, HBA 3, HBD 0, PSA 33.45, QED 0.53
Compound (SMILES): COc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIKey: UVRPPMSZRVZEQO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 21100 nM (pChEMBL 4.679999828338623)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55
Compound (SMILES): COc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIKey: NWWRESDGJBKCNN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 297.35, ALogP 3.58, HBA 4, HBD 0, PSA 42.68, QED 0.55
Compound (SMILES): CC(c1cc(O)c2c(c1)oc(=O)c1ccccc12)N(C)C.Cl
InChIKey: GWQKDKZHNFGLEG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CC(c1cc(O)cc2oc(=O)c3ccccc3c12)N(C)C.Cl
InChIKey: RRRZVWSHNZJACH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 33100 nM (pChEMBL 4.480000019073486)
Descriptors: MW 283.33, ALogP 3.27, HBA 4, HBD 1, PSA 53.68, QED 0.58
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2oc(=O)c3ccccc3c12.Cl
InChIKey: ZMXWTNRMUWBBRJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CCN(C)C(=O)Oc1cc(C(C)N(C)C)c2c(c1)oc(=O)c1ccccc12.Cl
InChIKey: POVCJPCXDJKDQE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 368.43, ALogP 4.02, HBA 5, HBD 0, PSA 62.99, QED 0.51
Compound (SMILES): CN(CCOc1ccc2c3c(c(=O)oc2c1)CCCC3)Cc1ccccc1
InChIKey: YCPZOCGKKJAVJI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 363.46, ALogP 4.18, HBA 4, HBD 0, PSA 42.68, QED 0.62
Compound (SMILES): COc1cccc(CN(C)CCOc2ccc3c4c(c(=O)oc3c2)CCCC4)c1
InChIKey: GUPUZWRGJITBCC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide substrate incubated for 15 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 393.48, ALogP 4.19, HBA 5, HBD 0, PSA 51.91, QED 0.56