lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CC1CCNCC1)C(=O)c1ccc(C)cc1
InChIKey: GAXACNNUIGDQNV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 514.7, ALogP 5.41, HBA 6, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCNC(C)=O)C(=O)c1ccc(C)cc1
InChIKey: DAUZHEADUMNYDL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 516.67, ALogP 4.93, HBA 6, HBD 1, PSA 84.3, QED 0.3
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCNS(C)(=O)=O)C(=O)c1ccc(C)cc1
InChIKey: WWYKSYWAOBBUPK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 552.72, ALogP 4.35, HBA 7, HBD 1, PSA 101.37, QED 0.28
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCNC(=O)OC(C)(C)C)C(=O)c1ccc(C)cc1
InChIKey: DGOXRRVFRMVFOI-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 574.75, ALogP 6.32, HBA 7, HBD 1, PSA 93.53, QED 0.22
Compound (SMILES): CCCCC(=O)N(CCCN)C(CC)c1nc2ccsc2c(=O)n1Cc1ccccc1
InChIKey: NDMQEWRLRDQSCX-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 5520 nM (pChEMBL 5.260000228881836)
Descriptors: MW 440.61, ALogP 4.33, HBA 6, HBD 1, PSA 81.22, QED 0.48
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)CC(C)C
InChIKey: USPSQBPAWTZMHP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.61, ALogP 4.18, HBA 6, HBD 1, PSA 81.22, QED 0.51
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CC1
InChIKey: FFYZEFRJDFEGSK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 424.57, ALogP 3.54, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCCC1
InChIKey: WATQTFPDSMIPCW-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 452.62, ALogP 4.33, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)C1CCC(OC)CC1
InChIKey: GWUKPBSUFAMODR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 496.68, ALogP 4.34, HBA 7, HBD 1, PSA 90.45, QED 0.45
Compound (SMILES): CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccccc1
InChIKey: FKMNVNLDVKVREQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 460.6, ALogP 4.45, HBA 6, HBD 1, PSA 81.22, QED 0.4
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccccc1
InChIKey: OSNQWNBNNAMETH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 24680 nM (pChEMBL 4.610000133514404)
Descriptors: MW 354.23, ALogP 2.5, HBA 3, HBD 1, PSA 63.24, QED 0.92
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)Cc2cccc(Br)c2)cc1
InChIKey: DXXKYWAAEKIENQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 26170 nM (pChEMBL 4.579999923706055)
Descriptors: MW 368.25, ALogP 2.81, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(F)cc1
InChIKey: LBCJLJLRXUEGLC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 18720 nM (pChEMBL 4.730000019073486)
Descriptors: MW 372.21, ALogP 2.64, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: FQYOEBSXPQCDHZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 21280 nM (pChEMBL 4.670000076293945)
Descriptors: MW 388.67, ALogP 3.15, HBA 3, HBD 1, PSA 63.24, QED 0.87
Compound (SMILES): O=C(Cc1cccc(Br)c1)NS(=O)(=O)c1ccc(Br)cc1
InChIKey: FXAUAGVDMBJSQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant (His)6-tagged EGFR autophosphorylation pre-incubated for 10 mins by DELFIA/Time-resolved fluorimetry
Measurement: IC50 = 24330 nM (pChEMBL 4.610000133514404)
Descriptors: MW 433.12, ALogP 3.26, HBA 3, HBD 1, PSA 63.24, QED 0.81
Compound (SMILES): c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIKey: BOZVLTXDFQQDRD-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.49, ALogP 5, HBA 6, HBD 0, PSA 49.17, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: ZWHHAVQVSUOQSM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 446.49, ALogP 4.91, HBA 8, HBD 0, PSA 92.31, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIKey: MRXIRFKPPFXLDG-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 12390 nM (pChEMBL 4.909999847412109)
Descriptors: MW 446.49, ALogP 4.91, HBA 8, HBD 0, PSA 92.31, QED 0.24
Compound (SMILES): Clc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: FUEYSTUBJFCYRL-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 435.94, ALogP 5.65, HBA 6, HBD 0, PSA 49.17, QED 0.38
Compound (SMILES): Clc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c1
InChIKey: FAYUVDYVWWASHQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 435.94, ALogP 5.65, HBA 6, HBD 0, PSA 49.17, QED 0.38
Compound (SMILES): Clc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIKey: LRSQYJAVNJLVMF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 435.94, ALogP 5.65, HBA 6, HBD 0, PSA 49.17, QED 0.38
Compound (SMILES): COc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c1
InChIKey: LHBQEFGZMDLTAM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 431.52, ALogP 5.01, HBA 7, HBD 0, PSA 58.4, QED 0.4
Compound (SMILES): Cc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: KVPHVIQRWBEKNI-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 17660 nM (pChEMBL 4.75)
Descriptors: MW 415.52, ALogP 5.31, HBA 6, HBD 0, PSA 49.17, QED 0.41
Compound (SMILES): Fc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: ORQGOQOBGREYTA-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 419.48, ALogP 5.14, HBA 6, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)cc1
InChIKey: FCISWJUZMIZCQM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 419.48, ALogP 5.14, HBA 6, HBD 0, PSA 49.17, QED 0.42
Compound (SMILES): Fc1ccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c(F)c1
InChIKey: PBRAZMLCCFWHGF-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 437.47, ALogP 5.28, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Fc1cccc(F)c1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: YTBDEZABIORZKS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.47, ALogP 5.28, HBA 6, HBD 0, PSA 49.17, QED 0.4
Compound (SMILES): Brc1ccccc1CSc1nnc(-c2ccc3c(c2)OCCO3)n1-c1ccccc1
InChIKey: VSZRRTOZJSBIAS-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 5370 nM (pChEMBL 5.269999980926514)
Descriptors: MW 480.39, ALogP 5.76, HBA 6, HBD 0, PSA 49.17, QED 0.34
Compound (SMILES): Brc1cccc(CSc2nnc(-c3ccc4c(c3)OCCO4)n2-c2ccccc2)c1
InChIKey: ZSDGXOSOTXYGNP-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of MetAP2 after 4 hrs
Measurement: IC50 = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.39, ALogP 5.76, HBA 6, HBD 0, PSA 49.17, QED 0.34
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: OGVKUDUEUSWORS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 539.77, ALogP 3.93, HBA 9, HBD 1, PSA 69.23, QED 0.45
Compound (SMILES): CCN1CCCN(c2nc(NC3CCN(C(C)C)CC3)c3cc(OC)c(OCCCN4CCCC4)cc3n2)CC1
InChIKey: IYHZRYFGYDCPKH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 553.8, ALogP 4.32, HBA 9, HBD 1, PSA 69.23, QED 0.41
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCC1
InChIKey: FAZCSGKZKWJHTF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 567.82, ALogP 4.71, HBA 9, HBD 1, PSA 69.23, QED 0.39
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: DVCHKKPWEQUYSV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 607.89, ALogP 5.63, HBA 9, HBD 1, PSA 69.23, QED 0.33
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(CC4CCCCC4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: VBRFDVRFFMPWPY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 621.92, ALogP 5.88, HBA 9, HBD 1, PSA 69.23, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(c4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: OGFPSLBZTDPHOJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 601.84, ALogP 5.5, HBA 9, HBD 1, PSA 69.23, QED 0.29
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(Cc4ccccc4)CC3)nc2cc1OCCCN1CCCC1
InChIKey: XUZDGFZXJNROCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 615.87, ALogP 5.5, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: LNNUARHMSLSGCH-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 510.73, ALogP 4.78, HBA 8, HBD 1, PSA 65.99, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCC1
InChIKey: VJMBYBQPXIEJEM-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 524.75, ALogP 5.17, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: BEVLYTXQQMBLNS-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 523.77, ALogP 6.23, HBA 7, HBD 1, PSA 62.75, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCOCCN(C)C
InChIKey: AOUKSAFLYFTXJC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 513.73, ALogP 4.93, HBA 8, HBD 1, PSA 71.98, QED 0.4
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: OUKWLRHRXOPODD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 621.91, ALogP 6.02, HBA 9, HBD 1, PSA 69.23, QED 0.3
Compound (SMILES): COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: XFAXSWXKPQWHDW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 635.94, ALogP 6.27, HBA 9, HBD 1, PSA 69.23, QED 0.27
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: PMHNIDJCQQOZAE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 581.85, ALogP 5.1, HBA 9, HBD 1, PSA 69.23, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: IIMUZXZNXNSSBG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.86, ALogP 5.24, HBA 9, HBD 1, PSA 69.23, QED 0.37
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: JCPFHRAFMALJIB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a assessed as hydrolysis of S-adenosyl-L-homocysteine after 2 mins by SAHH-coupled fluorescence assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 538.78, ALogP 5.56, HBA 8, HBD 1, PSA 65.99, QED 0.39
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H]1[C@@H](Cc3cccc(C(N)=O)c3)C(=O)O[C@@H]12
InChIKey: GENBRBKZOQFUMC-IKPVHBHQSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells expressing estrogen receptor assessed as conversion of [14C]-E1 to [14C]-E2 after 24 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 445.56, ALogP 4.36, HBA 4, HBD 2, PSA 89.62, QED 0.69
Compound (SMILES): CN(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIKey: GSFOOWWDFGIYCT-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 482.67, ALogP 2.37, HBA 5, HBD 2, PSA 98.82, QED 0.62
Compound (SMILES): CN(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CCSc3ccccc32)CC1
InChIKey: TVNDPOXRRPSCJC-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 454.62, ALogP 1.59, HBA 5, HBD 2, PSA 98.82, QED 0.65
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N[C@H]2CC[C@H](CNS(C)(=O)=O)CC2)c2ccccc2S1
InChIKey: NPIAXIMPEGZVCZ-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 453.63, ALogP 2.52, HBA 5, HBD 2, PSA 95.58, QED 0.69
Compound (SMILES): CCS(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIKey: FAZKURPVTQDPIS-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.66, ALogP 2.91, HBA 5, HBD 2, PSA 95.58, QED 0.64
Compound (SMILES): CC1(C)CC(=O)N(CC(=O)N[C@H]2CC[C@H](CNS(=O)(=O)C3CC3)CC2)c2ccccc2S1
InChIKey: CAFNXYFWAJEYHZ-QAQDUYKDSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 479.67, ALogP 3.05, HBA 5, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CC(C)(C)Sc3ccccc32)CC1
InChIKey: MLXKOSFMKYSMMZ-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.68, ALogP 3.3, HBA 5, HBD 2, PSA 95.58, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCC(C)(C)Sc3ccccc32)CC1
InChIKey: LBCGOKCFNVYPDW-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 467.7, ALogP 3.77, HBA 5, HBD 2, PSA 78.51, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCC(C)(C)S(=O)(=O)c3ccccc32)CC1
InChIKey: BSFKMNYIGCPONO-WGSAOQKQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.7, ALogP 2.45, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3ccccc32)CC1
InChIKey: RYJWEUZMTQFXTK-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 423.54, ALogP 1.41, HBA 5, HBD 2, PSA 104.81, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3ccc(F)cc32)CC1
InChIKey: SJSFQILVEIYOOO-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 441.53, ALogP 1.55, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3cc(F)ccc32)CC1
InChIKey: LKOPMAVUUTXEIC-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 441.53, ALogP 1.55, HBA 5, HBD 2, PSA 104.81, QED 0.67
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)COc3cc(Cl)ccc32)CC1
InChIKey: DGSHPJLBUMARIJ-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 457.98, ALogP 2.07, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCOc3cc(Cl)ccc32)CC1
InChIKey: ZGJAARUZRWEZBP-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 444, ALogP 2.54, HBA 5, HBD 2, PSA 87.74, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CSc3cc(Cl)ccc32)CC1
InChIKey: CUOJIYNDLPFWMR-KOMQPUFPSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 474.05, ALogP 2.78, HBA 5, HBD 2, PSA 95.58, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCSc3cc(Cl)ccc32)CC1
InChIKey: DNSYECMOBLFTEO-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.07, ALogP 3.25, HBA 5, HBD 2, PSA 78.51, QED 0.65
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCS(=O)(=O)c3cc(Cl)ccc32)CC1
InChIKey: ZYTJLPCJUVGACS-JCNLHEQBSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 492.06, ALogP 1.94, HBA 6, HBD 2, PSA 112.65, QED 0.6
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2C(=O)CCc3cc(Cl)ccc32)CC1
InChIKey: FOTKDIPZHXYRCS-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]peptide YY from human NPY5 receptor
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 456.01, ALogP 2.62, HBA 4, HBD 2, PSA 95.58, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCCc3cc(Cl)ccc32)CC1
InChIKey: TXZMCETXZQEIQB-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 442.03, ALogP 3.1, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3ccc(F)cc32)CC1
InChIKey: SKBGYYCKJZNLPJ-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.56, ALogP 2.5, HBA 5, HBD 2, PSA 70.67, QED 0.69
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(F)c(F)cc32)CC1
InChIKey: LQJDCNJOZWJUNO-WKILWMFISA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 431.55, ALogP 2.64, HBA 5, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): COc1ccc2c(c1)OCCN2CCN[C@H]1CC[C@H](CNS(=O)(=O)C(C)C)CC1
InChIKey: ZNJMSPBOTLSQBR-IYARVYRRSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 425.6, ALogP 2.37, HBA 6, HBD 2, PSA 79.9, QED 0.63
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3ccc(Cl)cc32)CC1
InChIKey: CJYARFQIYSIBMK-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.01, ALogP 3.02, HBA 5, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(Cl)ccc32)CC1
InChIKey: QJNWRJUSZWSUDA-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 430.01, ALogP 3.02, HBA 5, HBD 2, PSA 70.67, QED 0.66
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(C(F)(F)F)ccc32)CC1
InChIKey: XZIHNWSYTJUDAI-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 463.57, ALogP 3.38, HBA 5, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCSc3cc(Cl)ccc32)CC1
InChIKey: UWXRLNVKNZEBFP-SAABIXHNSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.08, ALogP 3.73, HBA 5, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCCc3cc(Cl)ccc32)CC1
InChIKey: OVIBOTHGBXEHIG-IRJFHVNHSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human NPY5 receptor expressed in thymidine kinase deficient mouse LM cells after 120 mins by scintillation counting
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 428.04, ALogP 3.57, HBA 4, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1
InChIKey: XUKROCVZGZNGSI-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human histamine H3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.4, ALogP 2.69, HBA 4, HBD 1, PSA 58.22, QED 0.83
Compound (SMILES): C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(=O)n(CCF)n2)cc1
InChIKey: LBRODLJSFLEILM-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]NAMH from human cloned histamine 3 receptor expressed in CHO cells
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 359.45, ALogP 3.13, HBA 5, HBD 0, PSA 47.36, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-ZPHDWPCDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of 125I-[LTT]-SRIF-28 from human sst2 receptor in CCL39 cells after 2 hrs by autoradiography
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1637.91
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: QQURIRADMQBJKA-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 387.57, ALogP 3.54, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: ICQOHPXXADVTOI-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 373.54, ALogP 3.15, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CC(C)Oc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCCCC1
InChIKey: UZNIOGPVPVRLBZ-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.6, ALogP 3.93, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(CC)CC2)CCCCC1
InChIKey: YGTKBUSFMKESCS-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 373.54, ALogP 3.16, HBA 4, HBD 1, PSA 44.81, QED 0.8
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CC3)CC2)CCCCC1
InChIKey: NZCJBWNCSCYPKE-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 385.55, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCC3)CC2)CCCCC1
InChIKey: GKHQMAHQZSEGLJ-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 399.58, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C3CCCC3)CC2)CCCCC1
InChIKey: JHYUXYFUZXQBNW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 413.61, ALogP 4.08, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCNCC2)CCCCC1
InChIKey: YFQFHHCYQKYDBC-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 345.49, ALogP 2.42, HBA 4, HBD 2, PSA 53.6, QED 0.83
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCCCC2)CCCCC1
InChIKey: XYIZKSAJWLDDOW-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 344.5, ALogP 4, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCc2ccccc2C1
InChIKey: DXJDRYFGOJIXGT-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.53, ALogP 2.6, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C)CC2)CCCC1
InChIKey: ONPQCEXLFJTISF-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.49, ALogP 2.38, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CCOc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCOCC1
InChIKey: QSDOZSRIMYNGLX-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 389.54, ALogP 2.39, HBA 5, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): COc1ccccc1C(=O)NCC1(N2CCN(C(C)C)CC2)CCN(c2ccccc2)CC1
InChIKey: QQYVQGUQVYVEFA-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.63, ALogP 3.49, HBA 5, HBD 1, PSA 48.05, QED 0.7
Compound (SMILES): COc1ccccc1C(=O)NCC(c1ccc(C)cc1)N1CCN(C)CC1
InChIKey: DCDYUJVUWIMBKK-UHFFFAOYSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of human HCN4 heterologously expressed in HEK-293 cells after 30 mins by VIPR assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)C=CC(C)(C)O3)c2ccccc2)cc1OC
InChIKey: IPZJNJPAVPZHJM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300/Hypoxia-inducible factor 1-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF-1alpha (unknown origin)/p300 (unknown origin) protein-protein interaction
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.57, ALogP 5.28, HBA 5, HBD 0, PSA 65.07, QED 0.47
Compound (SMILES): CCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: CBTLHSMHNIHVBP-QMMMGPOBSA-N
Target: Transcriptional activator protein TraR (SINGLE PROTEIN), Agrobacterium tumefaciens
UniProt: P33905
Assay: Antagonist activity at Agrobacterium tumefaciens WCF (pCF372) TraR assessed as inhibition of OdDHL-induced quorum sensing activation after 8 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 229.3, ALogP 0.89, HBA 4, HBD 1, PSA 63.24, QED 0.71
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)N[C@H]1CCSC1=O
InChIKey: DTKPMZLHSRTKNJ-AWEZNQCLSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR cognate receptor expressed in Escherichia coli harboring pKDT17 assessed as activation of lasB expression by LacZ reporter gene assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 313.46, ALogP 3.23, HBA 4, HBD 1, PSA 63.24, QED 0.47
Compound (SMILES): O=C(Nc1ccccc1NC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1
InChIKey: GSSGCGPLOMFZQE-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR in Pseudomonas aeruginosa PAO-JP2 harboring plasI-LVAgfp incubated for 6 hrs by fluorescence method
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 385.25, ALogP 5.5, HBA 2, HBD 2, PSA 58.2, QED 0.62
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YVEPCRMWSAAWMS-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 503.96, ALogP 6.04, HBA 3, HBD 2, PSA 75.63, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccccc1Br)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: ZUMLKTASSKFUKL-WYMLVPIESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: YXNNODYJPHMGGQ-RIYZIHGNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 548.41, ALogP 6.15, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: LOKQCBKLWIHJHQ-FMIVXFBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 6110 nM (pChEMBL 5.210000038146973)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NC(Cc1ccc2cc(OCc3ccccc3F)ccc2c1)C(=O)O
InChIKey: HWBMJMGWPHJILX-KPKJPENVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 15260 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538.4, ALogP 6.69, HBA 3, HBD 2, PSA 75.63, QED 0.23
Compound (SMILES): COc1cccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)c1
InChIKey: WXJTUZBQJKNORV-GXDHUFHOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: JKIIACFVWBANDY-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 499.54, ALogP 5.39, HBA 4, HBD 2, PSA 84.86, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1OC
InChIKey: GOFVWKFVLNCYPN-NTEUORMPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 9490 nM (pChEMBL 5.019999980926514)
Descriptors: MW 529.56, ALogP 5.4, HBA 5, HBD 2, PSA 94.09, QED 0.25
Compound (SMILES): Cc1ccc(/C=C/C(=O)NC(Cc2ccc3cc(OCc4ccccc4F)ccc3c2)C(=O)O)cc1
InChIKey: CTHXWTWENWSISP-RVDMUPIBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 18210 nM (pChEMBL 4.739999771118164)
Descriptors: MW 483.54, ALogP 5.69, HBA 3, HBD 2, PSA 75.63, QED 0.3
Compound (SMILES): Cc1nc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)cs1
InChIKey: ZHZBXFUVSNJEQL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.93, ALogP 4.59, HBA 4, HBD 2, PSA 62.22, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1
InChIKey: AEMWRIGKOGGMDH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 389.88, ALogP 3.62, HBA 5, HBD 2, PSA 84.34, QED 0.76
Compound (SMILES): O=C(NCC1(O)CCCCCC1)c1cc(-c2ccc(=O)[nH]n2)ccc1Cl
InChIKey: VWEPNTVYMUTNBW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 375.86, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.72
Compound (SMILES): Cn1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n1
InChIKey: YDEJGKAAZCMVHH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in LPS-stimulated human whole blood assessed as inhibition of ATP-induced IL1-beta release
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.87, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): Cn1nccc1-c1ccc(Cl)c(C(=O)NCC2(O)CCCCCC2)c1
InChIKey: BZNYFRDRHORFCT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 361.87, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-LMOVPXPDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN.Cl
InChIKey: WABOPISTAPYJDC-UNTBIKODSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R expressed in HEK293 cells assessed as inhibition of ATP-induced YO-PRO-1 uptake
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 434.97, ALogP 2.65, HBA 6, HBD 4, PSA 113.4, QED 0.5
Compound (SMILES): N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2
InChIKey: ILRMRAZASPTXGW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by ionworks HT assay
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 462.51, ALogP 1.26, HBA 8, HBD 2, PSA 119.82, QED 0.66
Compound (SMILES): O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1
InChIKey: YENDMGDQIBLVIY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological assay
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 455.49, ALogP 1.53, HBA 7, HBD 2, PSA 96.03, QED 0.68