lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CSc1cc(NC(=O)Cc2ccc(Cl)cc2)c2ccccc2c1O
InChIKey: WXCKSSLPEMHARN-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 18270 nM (pChEMBL 4.739999771118164)
Descriptors: MW 401.87, ALogP 4.56, HBA 4, HBD 3, PSA 86.63, QED 0.42
Compound (SMILES): O=C(O)CSc1cc(NC(=O)Cc2ccccc2)c2ccccc2c1O
InChIKey: VYYAFYBWFONMEO-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 63770 nM (pChEMBL 4.199999809265137)
Descriptors: MW 367.43, ALogP 3.9, HBA 4, HBD 3, PSA 86.63, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1
InChIKey: AJVUJXJDOGXUDS-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.35, ALogP 3.35, HBA 3, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): CCCCSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: YCXBNJDYIGCSJB-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.42, ALogP 6, HBA 4, HBD 2, PSA 66.4, QED 0.25
Compound (SMILES): COC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: QLSXXJFXFWMFJW-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 14880 nM (pChEMBL 4.829999923706055)
Descriptors: MW 482.38, ALogP 4.37, HBA 6, HBD 2, PSA 92.7, QED 0.31
Compound (SMILES): NC(=O)CSc1cc(NS(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O
InChIKey: WBAIUBIBYMOTDJ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 467.37, ALogP 3.69, HBA 5, HBD 3, PSA 109.49, QED 0.38
Compound (SMILES): O=S(=O)(Nc1cc(CCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: OJGLDMMTNKAYFE-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 10950 nM (pChEMBL 4.960000038146973)
Descriptors: MW 436.33, ALogP 4.03, HBA 4, HBD 3, PSA 86.63, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(CCCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: IVXYVHZTAHOSLF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 19680 nM (pChEMBL 4.710000038146973)
Descriptors: MW 450.35, ALogP 4.42, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): O=S(=O)(Nc1cc(SCc2nnn[nH]2)c(O)c2ccccc12)c1ccc(Br)cc1
InChIKey: LTKAYIDRSFYSMZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His-tagged MCL1 (171 to 327) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as inhibition of MCL1-N-terminal biotin-labeled BIM BH3 peptide interaction after 30 mins by surface plasmon resonance analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.38, ALogP 3.91, HBA 7, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: BGRWOLNAPSRJIS-LSBZLQRGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1O[C@@H]1COCC[C@H]12
InChIKey: VXNSVIMZLURETA-VVFCZOMOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.79
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(F)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: JRUOFHMDUURXCL-LSBZLQRGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 355.37, ALogP 2.23, HBA 6, HBD 1, PSA 78.96, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)[C@@H]2CCOC[C@H]2O3)c1
InChIKey: PDBRRNFMRXNOHD-OZOXKJRCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 361.4, ALogP 2.56, HBA 6, HBD 1, PSA 89.86, QED 0.84
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cc(F)cc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: DUKBXFIKVQSRBG-XFQXTVEOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 388.83, ALogP 3.48, HBA 5, HBD 1, PSA 66.07, QED 0.81
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
InChIKey: BGRWOLNAPSRJIS-UCLAIMLFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as amyloid beta production wild type APP expressing by cell based assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
InChIKey: BGRWOLNAPSRJIS-FNHZYXHNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: BGRWOLNAPSRJIS-BJZITVGISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccccc3)o2)cc1
InChIKey: QJUOKAMDLPCTFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.85, ALogP 5.91, HBA 5, HBD 0, PSA 56.74, QED 0.38
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: NYZZKUAFIUZDJA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 412.88, ALogP 6.22, HBA 5, HBD 0, PSA 56.74, QED 0.35
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: LHNZRFCNZXFKDK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.84, ALogP 6.05, HBA 5, HBD 0, PSA 56.74, QED 0.36
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)o2)cc1
InChIKey: OHECDOLIKLNILF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.3, ALogP 6.56, HBA 5, HBD 0, PSA 56.74, QED 0.32
Compound (SMILES): Clc1ccc(-c2nnc(-c3cn(-c4ccccc4)nc3-c3ccc(Br)cc3)o2)cc1
InChIKey: PTAOGNDKQKVWEW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.75, ALogP 6.67, HBA 5, HBD 0, PSA 56.74, QED 0.29
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: RLNWGQPGXIQIAR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.88, ALogP 5.92, HBA 6, HBD 0, PSA 65.97, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccc(Cl)cc3)o2)cc1
InChIKey: MMEXFIABAUHKQL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.85, ALogP 5.82, HBA 7, HBD 0, PSA 99.88, QED 0.25
Compound (SMILES): c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: ZMVPHFSLFGRDGO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.4, ALogP 4.65, HBA 6, HBD 0, PSA 69.63, QED 0.46
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: XDTTYINKCXQPSK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.42, ALogP 4.96, HBA 6, HBD 0, PSA 69.63, QED 0.44
Compound (SMILES): Fc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: CGGVRZZLSSPNEE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.39, ALogP 4.79, HBA 6, HBD 0, PSA 69.63, QED 0.45
Compound (SMILES): Clc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: WJTPVVPQUGZCGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.84, ALogP 5.3, HBA 6, HBD 0, PSA 69.63, QED 0.41
Compound (SMILES): Brc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: GXGDTMSHDVTXBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 444.29, ALogP 5.41, HBA 6, HBD 0, PSA 69.63, QED 0.37
Compound (SMILES): COc1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: CVOMEMREDHPJGV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.42, ALogP 4.66, HBA 7, HBD 0, PSA 78.86, QED 0.43
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2-c2nnc(-c3ccncc3)o2)cc1
InChIKey: KHMXLRQMUOERGL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 after 2 mins by EIA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.39, ALogP 4.56, HBA 8, HBD 0, PSA 112.77, QED 0.31
Compound (SMILES): CC(C)NCC(O)COc1ccccc1OCC(O)CNC(C)C
InChIKey: TZHNGSBHFRGRNZ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 340.46, ALogP 1.16, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): Cc1cccc(OCC(O)CNC(C)C)c1OCC(O)CNC(C)C.Cl
InChIKey: GIUXYKYFRLUCHD-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.49, ALogP 1.47, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): CC(C)NCC(O)COc1cccc(C(C)C)c1OCC(O)CNC(C)C.Cl
InChIKey: VWYVALTVNAZLLJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 382.55, ALogP 2.29, HBA 6, HBD 4, PSA 82.98, QED 0.42
Compound (SMILES): Cc1ccc(OCC(O)CNC(C)C)c(OCC(O)CNC(C)C)c1.Cl
InChIKey: UBLVDYJQNQEECO-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 354.49, ALogP 1.47, HBA 6, HBD 4, PSA 82.98, QED 0.46
Compound (SMILES): CC(C)NCC(O)COc1ccc(C(C)C)cc1OCC(O)CNC(C)C.Cl
InChIKey: KDTMCXXFIVOBOK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 2290.87 nM (pChEMBL 5.639999866485596)
Descriptors: MW 382.55, ALogP 2.29, HBA 6, HBD 4, PSA 82.98, QED 0.42
Compound (SMILES): CC(C)NCC(O)COc1cc2c(cc1OCC(O)CNC(C)C)CCCC2
InChIKey: FNONAOHPLDQXBT-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 394.56, ALogP 2.04, HBA 6, HBD 4, PSA 82.98, QED 0.43
Compound (SMILES): CC(C)NCC(O)COc1cc2ccccc2cc1OCC(O)CNC(C)C.Cl
InChIKey: KSMZYIAFEIFPGK-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Antagonist activity at beta-2 adrenergic receptor in guinea pig right atrium assessed as inhibition of isoprenaline-induced effect
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 390.52, ALogP 2.32, HBA 6, HBD 4, PSA 82.98, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSSCC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MUUXCSWXRNBSBD-DTRKZRJBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in rat assessed as inhibition of synthetic lysine vasopressin-induced pressor response
Measurement: Kd = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 1020.25
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K27me3 level after 4 days by ELISA-based assay
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1
InChIKey: KCQAMDDVQXZDMS-PXLJZGITSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 692.92, ALogP 5.11, HBA 7, HBD 3, PSA 128.28, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCS2(=O)=O)c1
InChIKey: JLRFZVQEXTVJHE-HEVIKAOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 662.9, ALogP 5.11, HBA 6, HBD 3, PSA 119.05, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: YKGWCOPGFKGNGN-MPQUPPDSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 642.89, ALogP 6.17, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(O)c2)cc(N2CCCCC2)c1
InChIKey: QLWRZHKNVAZNJS-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 628.86, ALogP 5.87, HBA 6, HBD 4, PSA 105.14, QED 0.17
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccc2)cc(N2CCCCC2)c1
InChIKey: IOLYFAMYPGEJGD-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 612.86, ALogP 6.17, HBA 5, HBD 3, PSA 84.91, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccccn2)cc(N2CCCCC2)c1
InChIKey: CSWMOEBFXLXGOK-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccnc2)cc(N2CCCCC2)c1
InChIKey: FAIVGEWDQVKBIM-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2ccncc2)cc(N2CCCCC2)c1
InChIKey: FJXRVRLWZPEISE-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 613.85, ALogP 5.56, HBA 6, HBD 3, PSA 97.8, QED 0.21
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cncc(OC)c2)cc(N2CCCCC2)c1
InChIKey: IFEVIPCVAOYWRW-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 643.87, ALogP 5.57, HBA 7, HBD 3, PSA 107.03, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2(c3cccc(OC)c3)CC2)cc(N2CCCCC2)c1
InChIKey: MAFOHSLQJYIBJW-MPQUPPDSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 640.87, ALogP 5.93, HBA 6, HBD 3, PSA 94.14, QED 0.18
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: XPVCGKNSJZHXQJ-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 614.83, ALogP 5.44, HBA 6, HBD 3, PSA 94.14, QED 0.2
Compound (SMILES): CCCNC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCCC2)c1
InChIKey: ZMZTYRZAAPSDOQ-JHOUSYSJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 600.8, ALogP 5.05, HBA 6, HBD 4, PSA 102.93, QED 0.21
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N3CCCC3)cc(N3CCCCC3)c2)c1
InChIKey: SDAMMIZBZDXUIC-SZAHLOSFSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 612.81, ALogP 5.15, HBA 6, HBD 3, PSA 94.14, QED 0.26
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(N)=O)cc(N3CCCCC3)c2)c1
InChIKey: XVMGFGDLZKOSLZ-XZWHSSHBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 558.72, ALogP 4.01, HBA 6, HBD 4, PSA 116.92, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C2CCCCC2)c1
InChIKey: NZOULCSUVJIIAU-PQQNNWGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 641.9, ALogP 7.23, HBA 5, HBD 3, PSA 90.9, QED 0.15
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(N2CCCC2)c1
InChIKey: CSSCEUVVFOFENA-OIDHKYIRSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 628.86, ALogP 5.78, HBA 6, HBD 3, PSA 94.14, QED 0.19
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(-c2ccccc2)c1
InChIKey: NPGNLTIRWHMQHI-PQQNNWGCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin-D using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins by FRET assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 635.85, ALogP 6.85, HBA 5, HBD 3, PSA 90.9, QED 0.13
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Antagonist activity at GST-tagged PPAR-alpha (unknown origin) assessed as inhibition of GW7647-induced effect after 2 hrs by TR-FRET assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human PPAR-gamma
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-1 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)cn3ccnc23)cc1OC
InChIKey: VCLOZUGEZMWXFF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity to Syk (unknown origin)
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 509.52, ALogP 5.11, HBA 8, HBD 3, PSA 127.08, QED 0.26
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cc[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: GTZLOTKHWGWBMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 2788 nM (pChEMBL 5.550000190734863)
Descriptors: MW 385.43, ALogP 4.64, HBA 6, HBD 2, PSA 76.47, QED 0.46
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: YRFUVUYUKBPPHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 919 nM (pChEMBL 6.039999961853027)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4nc[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: JONYLZGYUFMCHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 2776 nM (pChEMBL 5.559999942779541)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4nn[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: AMOSEBSWXWURMI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 6450 nM (pChEMBL 5.190000057220459)
Descriptors: MW 387.4, ALogP 3.43, HBA 8, HBD 2, PSA 102.25, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cnn(C)c4c3)cn3ccnc23)cc1OC
InChIKey: PISOXWXHEGHJBX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 1003 nM (pChEMBL 6)
Descriptors: MW 400.44, ALogP 4.04, HBA 8, HBD 1, PSA 78.5, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(cnn4C)c3)cn3ccnc23)cc1OC
InChIKey: SAASNVMQQSXUNP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 6797 nM (pChEMBL 5.170000076293945)
Descriptors: MW 400.44, ALogP 4.04, HBA 8, HBD 1, PSA 78.5, QED 0.48
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)NC(=O)CO4)cn3ccnc23)cc1OC
InChIKey: TWVGBHPFQROYGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 2198 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.43, ALogP 3.49, HBA 8, HBD 2, PSA 99.01, QED 0.51
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4c(c3)NCCO4)cn3ccnc23)cc1OC
InChIKey: QELPVKBQGABXIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 403.44, ALogP 3.96, HBA 8, HBD 2, PSA 81.94, QED 0.52
Compound (SMILES): CC1(O)CN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)C1
InChIKey: JCRTTZHMBRJNGH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 1258 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.47, ALogP 3.59, HBA 7, HBD 3, PSA 94.37, QED 0.42
Compound (SMILES): CC1(O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: DOVPFYVNKOVWHA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 439.52, ALogP 4.37, HBA 7, HBD 3, PSA 94.37, QED 0.39
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of full length Syk (unknown origin) using biotinylated peptide substrate
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: SBFGJTSNMVBWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 459.54, ALogP 3.25, HBA 8, HBD 2, PSA 108.28, QED 0.42
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(C4CCOCC4)cc3)c2n1
InChIKey: WZPXYZKKCFFWMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.48, ALogP 4.91, HBA 6, HBD 2, PSA 80.13, QED 0.44
Compound (SMILES): CN(CCO)c1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1
InChIKey: ZSSHHWNMBCTZSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.46, ALogP 3.44, HBA 7, HBD 3, PSA 94.37, QED 0.4
Compound (SMILES): COc1cc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)ccc1N1CCOCC1
InChIKey: KESHFIRTFRBXCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in goat antihuman IgE-induced CD63 expression in human whole blood by FACS analysis
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 441.5, ALogP 3.86, HBA 8, HBD 2, PSA 92.6, QED 0.43
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)C1CC1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-PGJPKGLCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1ccccc1Cl
InChIKey: HUIZNJVXOSCZJU-UXLOVFDUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]Spiperone from dopamine D2-like receptor in Sprague-Dawley rat caudate putamen after 90 mins
Measurement: Ki = 503 nM (pChEMBL 6.300000190734863)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@H]1C[C@@H]1c1cccc(Cl)c1
InChIKey: XXFDUBQKUBCCOE-DIBLIPFTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)[C@@H]1C[C@H]1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-YJIPECKFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCO)[C@H]2CC(=O)O
InChIKey: WRWOMSRWLFSAGX-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human brain CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 5.37, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@H](CCC(=O)O)[C@H]2CO
InChIKey: HJMNQQXEECLHNG-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human brain CB2 receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.56, ALogP 5.37, HBA 4, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCOC(=O)C[C@@H]21
InChIKey: RJVNXLPQGZEUNJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human brain CB2 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(=O)OC[C@@H]21
InChIKey: SRGGKSCKXPVHRW-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human brain CB2 receptor expressed in HEK293 cells
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 388.55, ALogP 5.85, HBA 4, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): CC(=O)O/N=C1C(=C2/C(=O)Nc3c(Br)cccc32)/Nc2ccccc2/1
InChIKey: GSXNABRCKCRBSO-YCCAXDBOSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of Aurora C (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.22, ALogP 3.51, HBA 5, HBD 2, PSA 79.79, QED 0.44
Compound (SMILES): O=C1Nc2c(Cl)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: FVVYATOWQXNKDP-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 20 uM A23187/AA ionophore
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 311.73, ALogP 3.31, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): O=C1Nc2c(F)cccc2/C1=C1/Nc2ccccc2/C1=N\O
InChIKey: BOIJNMYEWBACOV-FQJRYBMTSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils assessed as product formation by cell-intact assay relative to control in presence of 20 uM A23187/AA ionophore
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 295.27, ALogP 2.79, HBA 4, HBD 3, PSA 73.72, QED 0.4
Compound (SMILES): COc1cccc(NC[C@H](F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)n1
InChIKey: GAQWKARFCURWKO-HNNXBMFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin)
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 507.2, ALogP 6.17, HBA 4, HBD 1, PSA 39.08, QED 0.34
Compound (SMILES): COC(=O)c1cccc(-c2ccc3c(C=O)c(O)ccc3c2)c1
InChIKey: WXSWAZIIQXYJAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: In Vitro Enzyme Assays: IRE-1 alpha, T1 RNase, and RNase A assays carried out in vitro with several o-vanillin derivatives to demonstrate selectivity of the derivatives for IRE-1 alpha. T1 RNase was assayed as follows. Five ul of a reaction mixture comprising 1x reaction buffer (5x reaction buffer is 100 mM Hepes pH 7.5, 250 mM KOAc, 2.5 mM MgCl2), 3 mM DTT, and 0.4% polyethylene glycol water were added to each well of 384 well plates. Twenty-five nanoliters of a 1 mM test compound solution were added to test wells. Three ul of a 1/48,000 dilution of an approximately 200,000 U/ml RNase T1 (Worthington) preparation were added to each test well and to positive control wells (final concentration 49.5 pg/well). Negative control wells contained only reaction mixture and test compound. After spinning the plates at 1200 rpm for 30 seconds, 3 ul of the mini-XBP-1 mRNA stem-loop substrate described in Example 1 were added to each well of a control plate.
Measurement: IC50 = 5665 nM (pChEMBL 5.25)
Descriptors: MW 306.32, ALogP 3.81, HBA 4, HBD 1, PSA 63.6, QED 0.59
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(Br)c2)c2ccccc2c1O
InChIKey: QRNTXTIRONJKOT-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl-1 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 468.35, ALogP 4.29, HBA 5, HBD 3, PSA 103.7, QED 0.37
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2c1O
InChIKey: WDSIRVXGKDXLAU-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)c2ccccc2c1O
InChIKey: LBXNABMPJYFQLL-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3180 nM (pChEMBL 5.5)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccccc2-c2ccccc2)c2ccccc2c1O
InChIKey: RXYYPYDPEDTDSR-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 17260 nM (pChEMBL 4.760000228881836)
Descriptors: MW 465.55, ALogP 5.19, HBA 5, HBD 3, PSA 103.7, QED 0.26
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccccc2c1O
InChIKey: NZJRLTZEJDEFLT-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 500, ALogP 5.84, HBA 5, HBD 3, PSA 103.7, QED 0.22
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(-c3ccc(F)cc3F)cc2)c2ccccc2c1O
InChIKey: KLSYTKGODWWAFP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescein-labeled Bid BH3 peptide (79 to 99 residues) binding to His-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 501.53, ALogP 5.47, HBA 5, HBD 3, PSA 103.7, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)c2ccccc2c1O
InChIKey: CTGZINWTGVOSRK-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Displacement of Flu-BID/FAM-BID from His-tagged A1-BFL-1 (1 to 151) (unknown origin) expressed in Escherichia coli BL21(DE3) after 3 hrs by fluorescence polarization assay
Measurement: Ki = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.55, ALogP 5.32, HBA 6, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O
InChIKey: QZODJHCTWWKMRV-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of fluorescein-labeled Bid BH3 peptide (79 to 99 residues) binding to His-tagged MCL1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli Bl21(DE3) cells incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 499.54, ALogP 5.45, HBA 6, HBD 3, PSA 112.93, QED 0.22
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@@H]1COCC[C@H]12
InChIKey: BGRWOLNAPSRJIS-LSBZLQRGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1COCC[C@@H]12
InChIKey: BGRWOLNAPSRJIS-UCLAIMLFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.82, ALogP 2.74, HBA 6, HBD 1, PSA 78.96, QED 0.83
Compound (SMILES): CC1(C)CC(NC(=O)c2ccc(Oc3cccc(-c4ccnnc4)c3C#N)c(Cl)c2)CC(C)(C)N1
InChIKey: XLRMULHWFRKNQV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as global reduction in H3K27me3 level after 7 days by ELISA-based assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 490.01, ALogP 5.5, HBA 6, HBD 2, PSA 99.93, QED 0.49
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: IRSFLNXJVJKMDT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Inhibition of human PPAR-delta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 609.8, ALogP 6.45, HBA 7, HBD 1, PSA 98.88, QED 0.19
Compound (SMILES): CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccc(-c5ccc(OC)cc5)cc4)cc3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O
InChIKey: LRJPHECSAGPJKE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of human estrogen receptor beta
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 714.93, ALogP 8.73, HBA 7, HBD 1, PSA 95.22, QED 0.13
Compound (SMILES): NS(=O)(=O)c1ccc(CCNCc2ccccc2)cc1
InChIKey: KGBDEGOVGMMQDX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic form of carbonic anhydrase-2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 290.39, ALogP 1.67, HBA 3, HBD 2, PSA 72.19, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccc4cn[nH]c4c3)cn3ccnc23)cc1OC
InChIKey: YRFUVUYUKBPPHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Binding affinity to Syk (unknown origin)
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 386.42, ALogP 4.03, HBA 7, HBD 2, PSA 89.36, QED 0.47
Compound (SMILES): c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4CCOCC4)cc3)c2n1
InChIKey: XSMSNFMDVXXHGJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of Syk in antihuman IgM-stimulated human Ramos cells assessed as decrease in BCR-mediated BLNK phosphorylation by cellular assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 411.47, ALogP 3.85, HBA 7, HBD 2, PSA 83.37, QED 0.47
Compound (SMILES): O=S1(=O)CCN(c2ccc(Nc3nc(-c4ccc5cn[nH]c5c4)cn4ccnc34)cc2)CC1
InChIKey: SBFGJTSNMVBWKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in presence of ATP measured after 30 mins by TR-FRET assay
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 459.54, ALogP 3.25, HBA 8, HBD 2, PSA 108.28, QED 0.42
Compound (SMILES): CCCN(CC[C@]1(O)C[C@@H](NC(=O)c2ccc3ccccc3c2)C1)C1CC1c1ccc(Cl)cc1
InChIKey: KIRKSXHWZHQUBF-PGJPKGLCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]R-(+)-7-OHDPAT from dopamine D3 receptor in Sprague-Dawley rat ventral striatum after 90 mins
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 477.05, ALogP 5.77, HBA 3, HBD 2, PSA 52.57, QED 0.41