lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: VBMFXGFCLWKXEL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: RBGDHOWBGHJPIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)cc2Cl)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: ZZGGDCGLTJQHTA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. The final assay volume was 30 ul prepared from 15 ul additions of enzyme and substrates (fluoresceinated peptide and ATP) and test compounds in assay buffer (100 mM HEPES pH 7.4, 10 mM MgCl2, 25 mM Beta-Glycerolphosphate, 0.015% Brij35 and 4 mM DTT). The reaction was initiated by the combination of JAK2 with substrates and test compounds. The reaction was incubated at room temperature for 60 min. and terminated by adding 45 ul of 35 mM EDTA to each sample. The reaction mixture was analyzed on the Caliper LABCHIP 3000 by electrophoretic separation of the fluorescent substrate and phosphorylated product. Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of reagents in the assays is ATP, 30 uM; JAK2 fluorescent peptide, 1.5 uM; JAK2, 1 nM; and DMSO, 1.6%.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 468.34, ALogP 4.87, HBA 3, HBD 2, PSA 88.42, QED 0.45
Compound (SMILES): CCCOc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCOCC5)cc4c3c2)c1
InChIKey: UEKYUVIQMYQIRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.53, ALogP 4.35, HBA 4, HBD 2, PSA 97.65, QED 0.45
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)cc5)cc4c3c2)CC1
InChIKey: DZUSPKFBRQRYNR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN(C)[C@H]1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)cc(-c5ccc(Cl)c(Cl)c5)cc4c3c2)C1
InChIKey: DGRFIHYNHHVHTN-KRWDZBQOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 495.41, ALogP 5.17, HBA 3, HBD 2, PSA 82.43, QED 0.41
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c3c2)c1
InChIKey: YVYPLXQTNBRTDY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): NC(=O)c1cc(Cc2ccccc2)cc2c1[nH]c1ccc(C(=O)N3CCOCC3)cc12
InChIKey: UYZNAHKDOOCZJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 413.48, ALogP 3.48, HBA 3, HBD 2, PSA 88.42, QED 0.54
Compound (SMILES): NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)cc2c3c([nH]c12)CCC(C(=O)N1CCOCC1)C3
InChIKey: ZWTBOIGTWGVRRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 1899 nM (pChEMBL 5.71999979019165)
Descriptors: MW 472.37, ALogP 4.2, HBA 3, HBD 2, PSA 88.42, QED 0.6
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(C(=O)N3CCOCC3)ccc12
InChIKey: SPGRUCFUUOACKT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.45, ALogP 3.56, HBA 3, HBD 2, PSA 88.42, QED 0.55
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)c1
InChIKey: ADZCTJDBATVUAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 429.48, ALogP 3.57, HBA 4, HBD 2, PSA 97.65, QED 0.52
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CCOCC5)ccc4c3c2)cc1F
InChIKey: ZVDHBUJUOUONPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 447.47, ALogP 3.71, HBA 4, HBD 2, PSA 97.65, QED 0.5
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(C(=O)N5CC[C@H](N(C)C)C5)ccc4c3c2)c1
InChIKey: OMYRREZWXIXXHW-IBGZPJMESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 456.55, ALogP 3.87, HBA 4, HBD 2, PSA 91.66, QED 0.48
Compound (SMILES): COc1cccc(-c2cc(C(N)=O)c3[nH]c4cc(NC(=O)C5CCOCC5)ccc4c3c2)c1
InChIKey: PWEPWMLHOYLQNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.5, ALogP 4.46, HBA 4, HBD 3, PSA 106.44, QED 0.42
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c1[nH]c1cc(N3CCOCC3)ccc12
InChIKey: BYVPYKQVELSVBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 371.44, ALogP 3.92, HBA 3, HBD 2, PSA 71.35, QED 0.57
Compound (SMILES): COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIKey: JXASPPWQHFOWPL-LFXZADKFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human full length MMP9 preincubated for 1 hr followed by gelatin addition measured after 18 hrs by SDS-PAGE analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 478.41, ALogP -0.24, HBA 12, HBD 7, PSA 199.51, QED 0.25
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KNXOUOJRHUQSKV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.91, ALogP 3.7, HBA 5, HBD 4, PSA 142.75, QED 0.46
Compound (SMILES): CC1=NOC(=O)/C1=C/c1c(COCc2ccc(C(F)(F)F)cc2)n(C)c2ccc(F)cc12
InChIKey: ALOGWPHOGSUICJ-LICLKQGHSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin) using AMC-Arg-His-Lys-Lys(Ac) substrate assessed as deacetylation of substrate by fluorimetric enzyme assay
Measurement: IC50 = 35250 nM (pChEMBL 4.449999809265137)
Descriptors: MW 446.4, ALogP 5.37, HBA 5, HBD 0, PSA 52.82, QED 0.3
Compound (SMILES): Cn1c(COCc2ccc(C(F)(F)F)cc2)c(/C=C2/C(=O)ON=C2C(F)(F)F)c2cc(F)ccc21
InChIKey: BPDRHZXRBGYLRQ-RQZCQDPDSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of SIRT1 (unknown origin) using AMC-Arg-His-Lys-Lys(Ac) substrate assessed as deacetylation of substrate by fluorimetric enzyme assay
Measurement: IC50 = 37360 nM (pChEMBL 4.429999828338623)
Descriptors: MW 500.37, ALogP 5.91, HBA 5, HBD 0, PSA 52.82, QED 0.25
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2ncccc12
InChIKey: QMFVMTQQOFNDGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 222.25, ALogP 2.59, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cc2ccncc12
InChIKey: MHEBYJLLLNVBQJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 222.25, ALogP 2.59, HBA 2, HBD 1, PSA 45.75, QED 0.69
Compound (SMILES): Cc1ccc(-c2cc3cnccc3c(=O)[nH]2)cc1
InChIKey: FBNVJEHMMMVPBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 236.27, ALogP 2.9, HBA 2, HBD 1, PSA 45.75, QED 0.71
Compound (SMILES): O=c1[nH]c(-c2ccccc2)nc2cnccc12
InChIKey: YOTOWNNLFIPSAU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 223.24, ALogP 1.99, HBA 3, HBD 1, PSA 58.64, QED 0.69
Compound (SMILES): CN1CCCc2c1cc(-c1ccccc1)[nH]c2=O
InChIKey: DTMHAFMUJHYVGK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 240.31, ALogP 2.42, HBA 2, HBD 1, PSA 36.1, QED 0.83
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)[nH]2)CCCN3C)cc1
InChIKey: ZDXHDNKNNXPLHR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 270.33, ALogP 2.43, HBA 3, HBD 1, PSA 45.33, QED 0.91
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(C(F)(F)F)cc1)[nH]c2=O
InChIKey: QDFBKHZKWYRNJE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 308.3, ALogP 3.44, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Cl)cc1)[nH]c2=O
InChIKey: XHBUHAYJGXCPDR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 274.75, ALogP 3.08, HBA 2, HBD 1, PSA 36.1, QED 0.87
Compound (SMILES): CN1CCCc2c1cc(-c1ccc(Br)cc1)[nH]c2=O
InChIKey: FASROOIKQQJQSJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 catalytic activity
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 319.2, ALogP 3.19, HBA 2, HBD 1, PSA 36.1, QED 0.88
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3cccc(OC)c3)nc21
InChIKey: MWZSOMRZIRETSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): CCN1C(=S)N2CCCC2c2c(N3CCOCC3)nc(-c3ccc(OC)cc3)nc21
InChIKey: MLUMXMVEGLESPK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 425.56, ALogP 3.25, HBA 6, HBD 0, PSA 53.96, QED 0.69
Compound (SMILES): COc1cccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)c1
InChIKey: UUBFQGVOWRHYTF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
InChIKey: CLNISIBMROADFZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.6, ALogP 4.56, HBA 6, HBD 0, PSA 53.96, QED 0.51
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(CN1CCOCC1)[nH]c2=O
InChIKey: VBGRSGBHLIIGJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 349.46, ALogP 0.86, HBA 5, HBD 1, PSA 64.7, QED 0.81
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccccc4)cc23)CC1
InChIKey: RBQVUJZJHQEQMT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 384.48, ALogP 3.84, HBA 3, HBD 2, PSA 65.36, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4cccc(Cl)c4)cc23)CC1
InChIKey: SIAGQGTWMHKSDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.93, ALogP 4.49, HBA 3, HBD 2, PSA 65.36, QED 0.51
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc(CN5CCOCC5)c(Cl)c4)cc23)CC1
InChIKey: OCVCOYUHNZIGBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 518.06, ALogP 4.32, HBA 5, HBD 2, PSA 77.83, QED 0.41
Compound (SMILES): Cc1ccc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3c2)cn1
InChIKey: YMYWXSBNLNQOAB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 386.46, ALogP 3.63, HBA 4, HBD 2, PSA 84.24, QED 0.56
Compound (SMILES): CN1CCN(c2ccc3c(c2)[nH]c2c(C(N)=O)cc(-c4ccc5c(cnn5C)c4)cc23)CC1
InChIKey: CVXWIJMWDFWQAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 438.54, ALogP 3.73, HBA 5, HBD 2, PSA 83.18, QED 0.45
Compound (SMILES): c1ccc2nc(CC[C@H]3CCC[C@@H](CCc4ccc5ccccc5n4)N3)ccc2c1
InChIKey: FPLLJKIKTBZION-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat brain synaptic vesicles by liquid scintillation spectrometry
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1ccc2c(CC[C@H]3CCC[C@@H](CCc4ccnc5ccccc45)N3)ccnc2c1
InChIKey: FLVXXPQHUPSFBW-ZRZAMGCNSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat brain synaptic vesicles by liquid scintillation spectrometry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): c1cnc2ccc(CC[C@H]3CCC[C@@H](CCc4ccc5ncccc5c4)N3)cc2c1
InChIKey: XSYQEDYFLKAECZ-PLQXJYEYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Inhibition of VMAT2-mediated [3H]DA uptake in rat brain synaptic vesicles by liquid scintillation spectrometry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.55, ALogP 5.86, HBA 3, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): OC[C@H](O)CN1[C@@H](CCc2ccc3ccccc3n2)CCC[C@H]1CCc1ccc2ccccc2n1
InChIKey: SAKFXGOZXVVDHU-OZNIXHKMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01827
Assay: Displacement of [3H]DTBZ from VMAT2 in rat whole brain by liquid scintillation spectrometry
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 469.63, ALogP 4.92, HBA 5, HBD 2, PSA 69.48, QED 0.36
Compound (SMILES): O=S(=O)(Oc1ccccc1)[C@H]1C[C@H]2O[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: KRJVPVGVFUQQGQ-DPLHUUCSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 21.53 nM (pChEMBL 7.670000076293945)
Descriptors: MW 436.49, ALogP 3.96, HBA 6, HBD 2, PSA 93.06, QED 0.59
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: JUOYMLJPOYQJRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 59.86 nM (pChEMBL 7.21999979019165)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: HZASXLCDJJRHEQ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 71.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 621.71, ALogP 5.41, HBA 9, HBD 3, PSA 148.46, QED 0.13
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: FXPOLRJHQPCNRW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: MTQYUUNWBJBAPY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 56.57 nM (pChEMBL 7.25)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1)NO
InChIKey: VYEUJBMCAYATKP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 147.62 nM (pChEMBL 6.829999923706055)
Descriptors: MW 622.7, ALogP 4.74, HBA 9, HBD 5, PSA 171.49, QED 0.08
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1
InChIKey: NIZURGMPPMFBPX-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 111.91 nM (pChEMBL 6.949999809265137)
Descriptors: MW 591.68, ALogP 5.62, HBA 7, HBD 3, PSA 139.23, QED 0.17
Compound (SMILES): Cc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: KIGLGVWDAXXJSO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 182.35 nM (pChEMBL 6.739999771118164)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: FXJNNSZVYDFUMS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 80.52 nM (pChEMBL 7.090000152587891)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): COc1ccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: WLPKMPUHAYCXFK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 2384.62 nM (pChEMBL 5.619999885559082)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): COc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
InChIKey: SVZNIXQZMYGZBZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 4428.57 nM (pChEMBL 5.349999904632568)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: NIQGUVXUIJDHKR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 104.02 nM (pChEMBL 6.980000019073486)
Descriptors: MW 605.71, ALogP 5.92, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc(O)c4)C2O3)cc1
InChIKey: HNLHZLHXGMYVNW-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 81.36 nM (pChEMBL 7.090000152587891)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(O)cc4)C2O3)cc1
InChIKey: BYAISUIIXQLIPD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 133.05 nM (pChEMBL 6.880000114440918)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): COc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: RAAODQPWDYDUST-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 158.97 nM (pChEMBL 6.800000190734863)
Descriptors: MW 621.71, ALogP 5.62, HBA 8, HBD 3, PSA 148.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(F)cc4)C2O3)cc1
InChIKey: CRXGYCXYGGMFRY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 92.26 nM (pChEMBL 7.039999961853027)
Descriptors: MW 609.67, ALogP 5.75, HBA 7, HBD 3, PSA 139.23, QED 0.16
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4O)C2O3)cc1
InChIKey: DLWHGJVATWWUTK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1192.3 nM (pChEMBL 5.920000076293945)
Descriptors: MW 607.68, ALogP 5.32, HBA 8, HBD 4, PSA 159.46, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Cl)cc4)C2O3)cc1
InChIKey: XNZJJMPHCJPWJK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 126.02 nM (pChEMBL 6.900000095367432)
Descriptors: MW 626.13, ALogP 6.27, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1
InChIKey: RIQVNCYKOBMWQO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 125.51 nM (pChEMBL 6.900000095367432)
Descriptors: MW 670.58, ALogP 6.38, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(C(F)(F)F)cc4)C2O3)cc1
InChIKey: JMQRCCQUKFLXLF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 1722.22 nM (pChEMBL 5.760000228881836)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4C(F)(F)F)C2O3)cc1
InChIKey: URRAWXNQIBNYAU-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 3875 nM (pChEMBL 5.409999847412109)
Descriptors: MW 659.68, ALogP 6.63, HBA 7, HBD 3, PSA 139.23, QED 0.14
Compound (SMILES): Cc1cccc(C)c1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)O)cc1)=C2c1ccc(O)cc1
InChIKey: VRDKKNOCGKKFOO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 619.74, ALogP 6.23, HBA 7, HBD 3, PSA 139.23, QED 0.15
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4cccc5ccccc45)C2O3)cc1
InChIKey: WZDSCUUKIXBPTE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 121.57 nM (pChEMBL 6.920000076293945)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(O)CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1
InChIKey: VUMXOSQTUDDRDH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 169.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 641.74, ALogP 6.77, HBA 7, HBD 3, PSA 139.23, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccccc4)C2O3)cc1)NO
InChIKey: AXXFKZYVSPVGPE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ER-alpha ligand binding domain after 2 hrs by competitive fluorometric binding assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 606.7, ALogP 5.04, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(C(C)N1CCOCC1)[nH]c2=O
InChIKey: IUTQDKYXIZNJBY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 363.49, ALogP 1.42, HBA 5, HBD 1, PSA 64.7, QED 0.82
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
InChIKey: UXCSLVXDPUPKOX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 397.5, ALogP 2.18, HBA 5, HBD 1, PSA 64.7, QED 0.8
Compound (SMILES): CC(c1nc2c(c(=O)[nH]1)C1CCCN1C(=S)N2c1ccccc1)N1CCOCC1
InChIKey: VGCHBALGMBKBRR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 411.53, ALogP 2.74, HBA 5, HBD 1, PSA 64.7, QED 0.78
Compound (SMILES): S=C1N(c2ccccc2)c2nc(CN3CCOCC3)nc(N3CCOCC3)c2C2CCCN12
InChIKey: WOSHVMJATUJPDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 466.61, ALogP 2.72, HBA 7, HBD 0, PSA 57.2, QED 0.63
Compound (SMILES): CC(c1nc(N2CCOCC2)c2c(n1)N(c1ccccc1)C(=S)N1CCCC21)N1CCOCC1
InChIKey: URIHSPIQMWIPON-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 480.64, ALogP 3.28, HBA 7, HBD 0, PSA 57.2, QED 0.61
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(O)c1)c(C#N)c2N1CCOCC1
InChIKey: YYAJASOJPAGEQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 435.55, ALogP 3.42, HBA 6, HBD 1, PSA 75.86, QED 0.74
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: DPGTVVMMQHTXDT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)cc1)c(C#N)c2N1CCOCC1
InChIKey: CHICMFYIXIIXQP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.58, ALogP 3.73, HBA 6, HBD 0, PSA 64.86, QED 0.65
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(O)c1)c(C#N)c2N1CCOCC1
InChIKey: AWYJUKXNMJGCKH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 465.58, ALogP 3.43, HBA 7, HBD 1, PSA 85.09, QED 0.68
Compound (SMILES): CCN1C(=S)N2CCCC2c2c1nc(-c1ccc(OC)c(OC)c1)c(C#N)c2N1CCOCC1
InChIKey: LDIUASMGLBAAFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Bos taurus
UniProt: P32871
Assay: Inhibition of GST-tagged bovine p110alpha expressed in Sf9/Baculovirus system using [gamma-33P]ATP by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 479.61, ALogP 3.74, HBA 7, HBD 0, PSA 74.09, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCOC3)cc1F
InChIKey: QKKPJFTYJCXESR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 492.45, ALogP 3.37, HBA 5, HBD 1, PSA 85.67, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
InChIKey: QKKPJFTYJCXESR-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 492.45, ALogP 3.37, HBA 5, HBD 1, PSA 85.67, QED 0.52
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@]23CCOC3)cc1F
InChIKey: QKKPJFTYJCXESR-NRFANRHFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 215.4 nM (pChEMBL 6.670000076293945)
Descriptors: MW 492.45, ALogP 3.37, HBA 5, HBD 1, PSA 85.67, QED 0.52
Compound (SMILES): COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@]23CCOC3)cc1F
InChIKey: BYKKMBQESVGMNS-OAQYLSRUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 493.44, ALogP 3.8, HBA 6, HBD 0, PSA 82.87, QED 0.37
Compound (SMILES): N#Cc1ccc(N2C(=O)[C@]3(CCOC3)N(c3ccc(C(N)=O)c(F)c3)C2=S)cc1C(F)(F)F
InChIKey: ZSTVUMIKBHPBEO-HXUWFJFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 478.43, ALogP 3.11, HBA 5, HBD 1, PSA 99.66, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C23CCOCC3)cc1F
InChIKey: LQOQFLWSRVCQAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin)
Measurement: Ki = 126.1 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.48, ALogP 3.76, HBA 5, HBD 1, PSA 85.67, QED 0.5
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2C)cc1F
InChIKey: SBAJQPWGSQXOSA-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at androgen receptor (unknown origin)
Measurement: Ki = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 450.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.44, QED 0.57
Compound (SMILES): CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]2C)cc1F
InChIKey: SBAJQPWGSQXOSA-SNVBAGLBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Partial agonist activity at androgen receptor (unknown origin)
Measurement: Ki = 481.8 nM (pChEMBL 6.320000171661377)
Descriptors: MW 450.42, ALogP 3.6, HBA 4, HBD 1, PSA 76.44, QED 0.57
Compound (SMILES): COc1ccc(OC/C=N/NC(N)=S)cc1
InChIKey: DQQAZNBREIZBNP-WUXMJOGZSA-N
Target: Sterol carrier protein 2 (SINGLE PROTEIN), Aedes aegypti
UniProt: Q86PR3
Assay: Inhibition of NBD-cholesterol binding to recombinant Aedes aegypti SCP-2 protein by fluorescence based assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 239.3, ALogP 0.89, HBA 4, HBD 2, PSA 68.87, QED 0.45
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: WQITZMVRSQPEBE-HMMYKYKNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 384.44, ALogP 4.22, HBA 3, HBD 1, PSA 58.64, QED 0.54
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2cccs2)cc1
InChIKey: JHFPACFPNZKVTK-GHRIWEEISA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 390.46, ALogP 4.28, HBA 4, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
InChIKey: GZULPUBRGYKVQJ-PXLXIMEGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 441.49, ALogP 4.18, HBA 4, HBD 2, PSA 87.74, QED 0.46
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3cc(OC)ccc32)c2ccc(OC)cc2)cc1
InChIKey: QZQKXQLYDKXQEB-HYARGMPZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(C)c(C)c2)cc1
InChIKey: NNCNRMGONNSWOX-PXLXIMEGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.49, ALogP 4.84, HBA 3, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1
InChIKey: LKIFHIDVFOTVJU-RCCKNPSSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.46, ALogP 4.23, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)c(OC)c2)cc1
InChIKey: DPXPLBQYSMNEAP-XSFVSMFZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): COc1ccc(/C(=C\c2ccncc2)C(=O)N2CC(=O)Nc3ccccc32)cc1
InChIKey: ZXSFYKFVSYYYQZ-XMHGGMMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.42, ALogP 3.62, HBA 4, HBD 1, PSA 71.53, QED 0.7
Compound (SMILES): COC(=O)c1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: HWVSKAVQACAYSW-HMMYKYKNSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 412.45, ALogP 4, HBA 4, HBD 1, PSA 75.71, QED 0.4
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3cc(OC)ccc32)c2ccccc2)cc1
InChIKey: CNWFMNWIZDOYAD-KGENOOAVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 414.46, ALogP 4.23, HBA 4, HBD 1, PSA 67.87, QED 0.5
Compound (SMILES): CC(=O)Nc1cccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)c1
InChIKey: MWKWKOGMYMXWOO-RCCKNPSSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 411.46, ALogP 4.17, HBA 3, HBD 2, PSA 78.51, QED 0.5
Compound (SMILES): COc1ccc(/C=C(/C(=O)Nc2c(C)noc2C)c2ccc(OC)cc2)cc1
InChIKey: VKZAULDFWSZIHD-DEDYPNTBSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 378.43, ALogP 4.49, HBA 5, HBD 1, PSA 73.59, QED 0.51
Compound (SMILES): NC(=O)c1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccccc2)cc1
InChIKey: QZCMGVPFEFHFHT-XMHGGMMESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 397.43, ALogP 3.31, HBA 3, HBD 2, PSA 92.5, QED 0.52
Compound (SMILES): COc1ccc(/C=C(/C(=O)N2CC(=O)Nc3ccccc32)c2ccc(OC)cc2OC)cc1
InChIKey: XAWQSFRCNLGYJZ-KGENOOAVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 444.49, ALogP 4.24, HBA 5, HBD 1, PSA 77.1, QED 0.45
Compound (SMILES): O=C1CN(C(=O)c2cc(O)cc(-c3ccccc3)c2)c2ccccc2N1
InChIKey: PPMZHVRFVHCDAF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 344.37, ALogP 3.66, HBA 3, HBD 2, PSA 69.64, QED 0.75
Compound (SMILES): COc1cc(C(=O)N2CC(=O)Nc3ccccc32)cc(-c2ccccc2)c1
InChIKey: WEYWOGXYWQBVCO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 358.4, ALogP 3.96, HBA 3, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): COc1cccc(-c2cncc(C(=O)N3CC(=O)Nc4ccccc43)c2)c1
InChIKey: CRJPQOWRLWVCQA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 359.39, ALogP 3.36, HBA 4, HBD 1, PSA 71.53, QED 0.78
Compound (SMILES): O=C1CN(C(=O)c2cncc(-c3ccccc3)c2)c2ccccc2N1
InChIKey: JAGBWIHWQBQGAX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 329.36, ALogP 3.35, HBA 3, HBD 1, PSA 62.3, QED 0.78
Compound (SMILES): O=C1CN(C(=O)c2cncc(-c3cccc(O)c3)c2)c2ccccc2N1
InChIKey: LLXLVNCUSHNQDW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 345.36, ALogP 3.05, HBA 4, HBD 2, PSA 82.53, QED 0.75
Compound (SMILES): N#Cc1cccc(-c2cncc(C(=O)N3CC(=O)Nc4ccccc43)c2)c1
InChIKey: CBSAWQRMJJJCKR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 354.37, ALogP 3.22, HBA 4, HBD 1, PSA 86.09, QED 0.77
Compound (SMILES): O=C1CN(C(=O)c2cncc(-c3ccc(F)cc3)c2)c2ccccc2N1
InChIKey: RKMXYXSNRRDZJN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HTRF binding to N-terminal His-tagged BRD4(1) (unknown origin) using biotinylated tetra-acetylated histone H4 peptide and Cryptate-labeled streptavidin incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 347.35, ALogP 3.49, HBA 3, HBD 1, PSA 62.3, QED 0.77