lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: GMSYVNJCZMFDCG-UOULVGPNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 591.17, ALogP 4.93, HBA 6, HBD 2, PSA 140.47, QED 0.48
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ZRAYFFMOLGNCOX-RAFSUCORSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 559.81, ALogP 5.86, HBA 5, HBD 2, PSA 106.69, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: JLHICVXBVVRYCH-IWNOPQGDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)Nc1c(S(N)(=O)=O)cc(S(N)(=O)=O)c(Cl)c1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LRINLHISUOQCKL-YPKOAUSXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 678.75, ALogP 5.66, HBA 6, HBD 4, PSA 169.65, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: UBGKIXLQTBMRBB-XNVNKXCGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 561.79, ALogP 4.18, HBA 6, HBD 5, PSA 141.75, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IFNNCCDLCZFFRL-QYEPSKGNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 587.85, ALogP 6.32, HBA 6, HBD 3, PSA 122.38, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: VBZRHKGNSMUEAI-SNYZENPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 571.74, ALogP 3.78, HBA 7, HBD 3, PSA 152.5, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DHCNMSDZJVQRQJ-QRDBFFHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 609.67, ALogP 6.47, HBA 4, HBD 3, PSA 109.49, QED 0.34
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: IRHFBEOUTBWGOM-MOMDXBLESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 545.79, ALogP 5.81, HBA 5, HBD 2, PSA 106.69, QED 0.42
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ZXJCMJSHWWQBDX-UOULVGPNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 682.62, ALogP 4.88, HBA 6, HBD 2, PSA 140.47, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: MCUYZUCFCVYEEM-JCJMYGHPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 597.22, ALogP 4.3, HBA 6, HBD 5, PSA 149.95, QED 0.33
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: GUJDPBUXEGKHBH-HCGNZRQYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 619.85, ALogP 4.26, HBA 8, HBD 5, PSA 162.84, QED 0.32
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UOLAQWPFWXGINY-CBMBKBDFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JCGNFNYDPMGHIG-QRDBFFHJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 565.22, ALogP 6.36, HBA 4, HBD 3, PSA 109.49, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: DFDSPNHUHSBYLS-VKGVBIQNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 585.76, ALogP 4.42, HBA 7, HBD 1, PSA 137.67, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)OCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DTZFZFKFFYBRDA-DLYMLRSUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.81, ALogP 4.83, HBA 6, HBD 3, PSA 126.92, QED 0.38
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MNGFBHCFZCPARZ-VQRJQWSISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 588.84, ALogP 6.29, HBA 7, HBD 2, PSA 119.58, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: CQXRTKBYRVZTBV-ARFZLCBFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 564.76, ALogP 4.82, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WIANOJVADOLZRK-JVDWIWGTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: ABBCMBBANAHHAL-SMTBRVHZSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 658.84, ALogP 4.87, HBA 10, HBD 1, PSA 159.79, QED 0.29
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QHBHZWRZXZZJCT-YEKNAYPMSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: KDXMUMLDJCGNGB-SPAMUSSJSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 562.77, ALogP 3.65, HBA 6, HBD 5, PSA 149.95, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WIANOJVADOLZRK-ILJBZDTOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)OCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VBIBKJSPRVWRRO-DRYHQTNHSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 561.79, ALogP 4.78, HBA 6, HBD 3, PSA 126.92, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: DRVXAGNIOSMQGU-UOULVGPNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 635.62, ALogP 5.04, HBA 6, HBD 2, PSA 140.47, QED 0.45
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: QCIIIFHWHZDXDJ-ATYPZEKHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: LKSXHMUNXAGAJV-KLCXKRNQSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 584.81, ALogP 1.93, HBA 9, HBD 4, PSA 168.1, QED 0.41
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VRVCVXOXTSOROA-IAUMGMEGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](CCC=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: VOJOOGPALCATLT-VLFRDNTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 767.88, ALogP 12.75, HBA 4, HBD 4, PSA 115.06, QED 0.17
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SMEROWZSTRWXGI-JRPABRAKSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibition constant at a concentration of 5 uM on rat DNA polymerase beta as a function of nucleotide substrate concentration
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@@H]3CCC4CC(=C(c5cc(Cl)c(O)c(C(=O)O)c5)c5cc(Cl)c(O)c(C(=O)O)c5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QMQKZUNDPJSAQO-FDKCXYOGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 725.79, ALogP 11.72, HBA 4, HBD 4, PSA 115.06, QED 0.2
Compound (SMILES): CC(CCC=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DZYBUBMYCKMAMW-RGGZHTDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV -1 protease
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 719.69, ALogP 10.94, HBA 4, HBD 4, PSA 115.06, QED 0.22
Compound (SMILES): CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1
InChIKey: FMLAZXDKWZPGBA-XGRJEXFOSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Concentration to inhibit 50% activity of the Type-3 17-beta- hydroxysteroid dehydrogenase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 537.83, ALogP 7.03, HBA 3, HBD 1, PSA 57.61, QED 0.4
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C#Cc5ccc(C=O)cc5)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ABXCABAFMUGXHR-YAVATZFESA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Steroid potentiation of 5% GABA responses in Xenopus oocytes expressing human alpha-1-beta-2-gamma-2L subunits of GABA-A receptor
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 446.63, ALogP 5.83, HBA 3, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): C[C@@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C)CC(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: AVXKGWPADKOCLK-BPBIIOAFSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibitory concentration against rat DNA polymerase beta incubated with 0.05 units
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 390.61, ALogP 5.9, HBA 2, HBD 2, PSA 57.53, QED 0.63
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPQLORDMWHZSNC-SMTMMLMYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccccc1S(N)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: NZMORNOGUGPPNU-LVKUUBCUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(CCCC(=O)NCCO[C@@H]3CC[C@]4(C)[C@H](C3)C[C@H](O)[C@@H]3[C@@H]4C[C@@H](O)[C@]4(C)[C@H]3CC[C@H]4[C@@H](C)CCC(=O)O)c2)cc1
InChIKey: WQFJFEFJPBFCGP-ZMMBEUISSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of glucocorticoid receptor Dexamethasone response in reporter gene assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 992.33, ALogP 10.29, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OISORDIFGRDRHB-RAFSUCORSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 558.83, ALogP 5.43, HBA 4, HBD 3, PSA 109.49, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)NCCc1ccc(S(N)(=O)=O)cc1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AVMAMTQTPKEFMV-FMDQHECTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human recombinant carbonic anhydrase II (CA2)
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 590.83, ALogP 3.37, HBA 6, HBD 5, PSA 149.95, QED 0.31
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2cccc(O)c2)c2ccccc12.[I-]
InChIKey: YZLLFCNDIDNYIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): C[N+](C)(C)Cc1cn(Cc2ccc(O)cc2)c2ccccc12.[I-]
InChIKey: ZHNGKJKONMFCDY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in rat GH3 cells assessed as (+/-)-epibatidine-induced Ca2+ influx
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 295.41, ALogP 3.6, HBA 2, HBD 1, PSA 25.16, QED 0.73
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OCCCN1CCOCC1
InChIKey: MHZQGPLDTLQICR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: QJVCNHYCOKNFLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 631.06, ALogP 6.8, HBA 8, HBD 3, PSA 109.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: FOUAIICDWNVJON-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.05, ALogP 5.92, HBA 8, HBD 3, PSA 109.87, QED 0.2
Compound (SMILES): COc1cc2ncnc(Nc3cccc(NC(=O)Nc4cccc(C)c4)c3)c2cc1OCCCN1CCOCC1
InChIKey: IYMACANHMZIKLK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 8568 nM (pChEMBL 5.070000171661377)
Descriptors: MW 542.64, ALogP 5.44, HBA 8, HBD 3, PSA 109.87, QED 0.23
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCOCC4)ccc23)c1)Nc1ccc(F)c(Cl)c1
InChIKey: GETNIGWOTOBHPR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 551.02, ALogP 5.91, HBA 7, HBD 3, PSA 100.64, QED 0.22
Compound (SMILES): O=C(Nc1cccc(Nc2ncnc3cc(OCCCN4CCN(CCO)CC4)ccc23)c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PJJYEJOYFHFLRW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 644.1, ALogP 6.07, HBA 8, HBD 4, PSA 114.88, QED 0.15
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc2c1
InChIKey: YLTIESVKMHXFAD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 603.04, ALogP 6.77, HBA 7, HBD 4, PSA 111.64, QED 0.13
Compound (SMILES): CCN(CCO)CCCOc1ccc2c(Nc3cccc(NC(=O)Nc4ccc(F)c(Cl)c4)c3)ncnc2c1
InChIKey: ZBXDUDJPTQSVHR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 1 hr by Caliper mobility shift assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 553.04, ALogP 5.89, HBA 7, HBD 4, PSA 111.64, QED 0.16
Compound (SMILES): Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccc(Br)cc23)n1
InChIKey: PTQHCVXFSMUUIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of Dyrk3 (unknown origin) using Woodtide as substrate after 30 mins by P81 membrane assay in presence of [33P]-g-ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.25, ALogP 2.74, HBA 6, HBD 1, PSA 86.27, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: ZBDJVAWCXMWMPS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 468.57, ALogP 3.86, HBA 5, HBD 2, PSA 69.83, QED 0.42
Compound (SMILES): CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12
InChIKey: UYBRROMMFMPJAN-UHFFFAOYSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to human partial length ATAD2A (Q981 to R1108 residues) expressed in Escherichia coli BL21(DE3) cells after 1 hr by competitive binding assay
Measurement: Kd = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 404.45, ALogP 2.35, HBA 8, HBD 2, PSA 127.58, QED 0.67
Compound (SMILES): Oc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1
InChIKey: RXPZOSHFGJWSLQ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ALK2 (unknown origin) using poly(Glu,Tyr) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 275.31, ALogP 4.17, HBA 3, HBD 3, PSA 60.94, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCOCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: KQJLXUWVXSPWBV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 556.68, ALogP 3.89, HBA 7, HBD 2, PSA 88.29, QED 0.24
Compound (SMILES): COc1ccc2[nH]c(C(=O)NC/C=C/CN3CCN(c4ccccc4OC)CC3)cc2c1.O=C(O)C(=O)O
InChIKey: SUCWLBCHGIDFRN-IPZCTEOASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 434.54, ALogP 3.29, HBA 5, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3cc(OCCOCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: GCQAMKSJZMJKLE-FXRZFVDSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 510.61, ALogP 3.65, HBA 6, HBD 2, PSA 79.06, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(O)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: VZZDCPROLPTMFZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human D3 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 422.53, ALogP 3.21, HBA 5, HBD 3, PSA 80.83, QED 0.49
Compound (SMILES): O=C(O)CCn1cnc2ccccc21
InChIKey: XKGRXBQGCQJOHQ-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human PHD3 expressed in Escherichia coli using HIF19 peptide as substrate by fluorescence emission spectroscopy
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 190.2, ALogP 1.51, HBA 3, HBD 1, PSA 55.12, QED 0.8
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
InChIKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N
Target: 2-acylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q3SYC2
Assay: Inhibition of human MGAT2 by Rapidfire LCMS assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 443.86, ALogP 3.27, HBA 4, HBD 3, PSA 104.37, QED 0.67
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCCC1
InChIKey: SYGXBYXYFFPDTG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.57, ALogP 4.17, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCC1
InChIKey: SFVHTVVEESARSS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCOCC1
InChIKey: UDBKPWFRPQXNGS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.52, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC2(C1)OCCO2
InChIKey: JCEJVDIGZOTIPS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.55, ALogP 2.74, HBA 5, HBD 0, PSA 28.18, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CC2(COC2)C1
InChIKey: QWIOJEBVRFCITB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.53, ALogP 2.63, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): Clc1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: AGBQCCLLKQVTAO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 361.96, ALogP 4.04, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCC1
InChIKey: JPTZZWFKOIEDMU-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCCC3)CC2)ccc1CCN1CCCC1
InChIKey: HSDYLYWXILVWLP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CN1CCCC1
InChIKey: MRGOJZLGSVQQIT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1
InChIKey: FWDODVLDFMFFSW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.54, ALogP 3.78, HBA 3, HBD 0, PSA 9.72, QED 0.78
Compound (SMILES): c1cc(CCN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: XXCKYCGUYJJDNV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of GST-tagged Jarid1A (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.52, ALogP 3.39, HBA 3, HBD 0, PSA 9.72, QED 0.82
Compound (SMILES): c1cc(CN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: ALCYGWOERAZZMT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3.35, HBA 3, HBD 0, PSA 9.72, QED 0.84
Compound (SMILES): c1cc(CN2CCCC2)ccc1CCN1CCCC1
InChIKey: MTKDNSQQIKTFKL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 258.41, ALogP 2.92, HBA 2, HBD 0, PSA 6.48, QED 0.8
Compound (SMILES): O=C(CCc1ccc(N2CCC(N3CCCC3)CC2)cc1)N1CCCC1
InChIKey: WFWJFGLKDLIHNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 355.53, ALogP 3.31, HBA 3, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): O=C(c1cccc(N2CCC(N3CCCC3)CC2)c1)N1CCCC1
InChIKey: GLVDSONNKQDAAG-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 0, PSA 26.79, QED 0.85
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1N1CCC(N2CCCC2)CC1
InChIKey: REPIJHKQOSLTCT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 382.6, ALogP 3.82, HBA 4, HBD 0, PSA 12.96, QED 0.78
Compound (SMILES): c1ccc(N2CCC(N3CCCC3)CC2)cc1
InChIKey: LCAKFHXFWLOMOH-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of His-tagged L3MBTL3 (unknown origin) using H4K20Me2 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 230.35, ALogP 2.75, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): N#CC1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: LKEALVSMXXPYRO-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 352.53, ALogP 3.14, HBA 4, HBD 0, PSA 33.51, QED 0.82
Compound (SMILES): O=C1CCN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: XPRMMXSSYNEQNJ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.5, ALogP 2.57, HBA 4, HBD 0, PSA 26.79, QED 0.82
Compound (SMILES): c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCC1
InChIKey: FFZGWBSRYWDJRA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 313.49, ALogP 3, HBA 3, HBD 0, PSA 9.72, QED 0.83
Compound (SMILES): FC1(F)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: AEYVAJNKQKQKNS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase UHRF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T88
Assay: Inhibition of UHRF1 tandem tudor domain (121 to 286) (unknown origin) expressed in Escherichia coli BL21 Rosetta DE3 using H3K9Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 349.47, ALogP 3.24, HBA 3, HBD 0, PSA 9.72, QED 0.81
Compound (SMILES): OCC1(CO)CN(CCc2ccc(N3CCC(N4CCCC4)CC3)cc2)C1
InChIKey: UQWZXIGMFNPJOM-UHFFFAOYSA-N
Target: PHD finger protein 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUL5
Assay: Inhibition of GST-tagged PHF23 (unknown origin) using H3K4Me3 as substrate incubated for 30 mins at room temperature followed by incubation under dark condition for 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.54, ALogP 1.58, HBA 5, HBD 2, PSA 50.18, QED 0.76
Compound (SMILES): Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: NPUXORBZRBIOMQ-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CI15
Assay: Inhibition of SphK1 in mouse erythrocytes using sphingosine as substrate by luminescence assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 465.62, ALogP 4.5, HBA 5, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1NCCN1CCOCC1
InChIKey: DGTHDIWCIRLHKY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 573.5, ALogP 3.67, HBA 10, HBD 1, PSA 112.62, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CSc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: PPSPPIRHPDOJQW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.37, ALogP 5.73, HBA 7, HBD 0, PSA 73.33, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: SDWPGKZBVXCVMB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 494.35, ALogP 4.24, HBA 8, HBD 1, PSA 119.5, QED 0.33
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Cc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: UMRJPGNJODYIJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: LYAYBCCELIWBAK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.29, ALogP 5.18, HBA 7, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1CS(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: JRYMYMCSCRHQMP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 493.36, ALogP 4.41, HBA 8, HBD 0, PSA 107.47, QED 0.3
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: NMWILMJPOZSGLP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.38, ALogP 4.26, HBA 8, HBD 0, PSA 110.71, QED 0.29
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=c1/scc(-c2cnn3ccc(Br)cc23)n1C
InChIKey: XGBTUBXCSIMWQZ-DYTRJAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.38, ALogP 3.67, HBA 8, HBD 0, PSA 111.87, QED 0.31
Compound (SMILES): O=[N+]([O-])c1cccc(Sc2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: SZWFCWXRNYXABD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.31, ALogP 5.28, HBA 7, HBD 0, PSA 73.33, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: OMVNUIYYQUVZGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 449.31, ALogP 4.3, HBA 7, HBD 0, PSA 96.39, QED 0.26
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: FHINVQUPZWBTCV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.31, ALogP 3.96, HBA 8, HBD 0, PSA 107.47, QED 0.33
Compound (SMILES): Cc1ccccc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: WEDZUJXFVYHEDW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.34, ALogP 4.7, HBA 5, HBD 0, PSA 53.25, QED 0.45
Compound (SMILES): N#Cc1ccc(F)c([S+]([O-])c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: UNTDJUFUITUYFH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 447.31, ALogP 4.4, HBA 6, HBD 0, PSA 77.04, QED 0.44
Compound (SMILES): N#Cc1ccc(F)c(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1
InChIKey: KBOVYMDGZOKMKJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.46
Compound (SMILES): N#Cc1cc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)ccc1F
InChIKey: IRTROSUCMWUDCQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 463.31, ALogP 4.06, HBA 7, HBD 0, PSA 88.12, QED 0.43
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1[S+]([O-])c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: POWYBYXCXUFOQU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 529.49, ALogP 4.26, HBA 8, HBD 0, PSA 83.52, QED 0.33
Compound (SMILES): CN(C)CCN(C)c1ccc(C#N)cc1S(=O)(=O)c1nc(-c2cnn3ccc(Br)cc23)cs1
InChIKey: URLXQHYARSRZNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): CN(C)CCN(C)c1ccc(S(=O)(=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)cc1C#N
InChIKey: OIRVPQXQDVDBSE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 545.49, ALogP 3.92, HBA 9, HBD 0, PSA 94.6, QED 0.35
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: ZQFBYVCYUBGNOI-QGZVFWFLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.49, ALogP 1.98, HBA 8, HBD 1, PSA 133.64, QED 0.46
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N[C@@H]1CCCN(Cc2cnn3ccc(C#N)cc23)C1
InChIKey: AJBRRCISJUTULW-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC1CCN(Cc2cnn3ccc(C#N)cc23)CC1
InChIKey: ORZNCWRPTYGJAV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.51, ALogP 2.37, HBA 8, HBD 1, PSA 133.64, QED 0.45