lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 799.1 nM (pChEMBL 6.099999904632568)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by automated Q-patch assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required to inhibit thrombin was determined
Measurement: IC50 = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HADC6 (unknown origin)
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12
InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 608.24 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.48, ALogP 4.11, HBA 7, HBD 1, PSA 78.43, QED 0.55
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in Sf9 cells incubated for 2 hrs using RHKK-Ac fluorogenic substrate
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant of thrombin catalytic activity was determined
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1.376 nM (pChEMBL 8.859999656677246)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K4
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli BL21 using MAL as substrate incubated for 15 mins prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Concentration required to inhibit Coagulation factor X was determined
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 6432 nM (pChEMBL 5.190000057220459)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant His-tagged HDAC2 (1 to 488) (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Concentration required to inhibit Plasmin was determined
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 39.78 nM (pChEMBL 7.400000095367432)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/NCoR1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O75376
Assay: Inhibition of recombinant HDAC3-NCoR1 (unknown origin) using MAL as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Concentration required to inhibit Tissue-type plasminogen activator (t-PA) was determined
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant His-tagged HDAC6 (unknown origin) using Fluor-de-Lys SIRT1 as substrate incubated for 3 hrs prior to substrate addition measured after 60 mins by fluorescence plate reader analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Concentration required to inhibit Trypsin was determined
Measurement: IC50 = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCD
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human cloned mu-opioid receptor by radioligand binding assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding inhibition against thrombin was measured by nonlinear regression analysis using Morrison's equation for tight-binding inhibition
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1165 nM (pChEMBL 5.929999828338623)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory activity against hydrolysis of human alpha thrombin
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: KAGLWQUWUNBAOO-KSZLIROESA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was tested for inhibition of gel-filtered platelet (GFP) aggregation induced by alpha-thrombin
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 416.53, ALogP -0.24, HBA 5, HBD 5, PSA 140.41, QED 0.15
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using trypsin and LGK(Ac)-AMC as substrates incubated for 1 hr and measured by fluorescence assay
Measurement: IC50 = 86.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of recombinant human HDAC7 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of recombinant human HDAC9 expressed in baculovirus expression system using KI-104 as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 expressed in baculovirus expression system using FDL as substrate incubated for 3 hrs by by fluorescence-based assay
Measurement: EC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) assessed as release of fluorogenic AMC preincubated for 15 mins followed by addition of trypsin and substrate measured after 60 mins Spectra max microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Activity: The following non-trypsin coupled in-vitro HDAC enzymatic endpoint assay was used to assay the compounds of the invention. Below is a standardized protocol for running HDAC selectivity panel on Caliper LabChip EZ-Reader Instrument.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA5
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC2 expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Rod cGMP-specific 3',5'-cyclic phosphodiesterase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16499
Assay: Compound was evaluated for inhibition of human PDE6A in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC1 expressed in baculovirus after 10 mins by fluorimetric analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for inhibition of human CNR1 in an in vitro assay with cellular components measured by membrane filtration, radioligand displacement assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human HTR6 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2473.2 nM (pChEMBL 5.610000133514404)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus infected insect high5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 to 24 hrs by fluorescence assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human HTR7 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 expressed in baculovirus infected insect High5 cells using Ac-Lys-Tyr-Lys (epsilon-acetyl)-AMC as substrate after 3 hrs by fluorescence assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ZAK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIKey: HRNLUBSXIHFDHP-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant HDAC3/NCOR2 (unknown origin) pre-incubated for 3 hrs before substrate addition by homogeneous fluorogenic HDAC assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 396.45, ALogP 3.99, HBA 6, HBD 3, PSA 105.82, QED 0.43
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO
InChIKey: NCNRHFGMJRPRSK-MDZDMXLPSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.35, ALogP 2.01, HBA 4, HBD 3, PSA 95.5, QED 0.45
Compound (SMILES): COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1
InChIKey: ZQUSFAUAYSEREK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Srms (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3Y6
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRMS
Measurement: Ki > 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPNUIXSCZBYVBB-JVFUWBCBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 424.54, ALogP 3.05, HBA 4, HBD 3, PSA 89.87, QED 0.61