lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1Br)[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: QQAPEFXFULIMKP-JCJMYGHPSA-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 641.67, ALogP 4.41, HBA 6, HBD 5, PSA 149.95, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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: JLMFYESRTXBZGF-QGSVLFEJSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 641.86, ALogP 2.01, HBA 10, HBD 6, PSA 204.83, QED 0.22
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-IAUMGMEGSA-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 581.22, ALogP 5.33, HBA 5, HBD 4, PSA 129.72, QED 0.36
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[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: BGGCJXONCFQTCU-MKCNSLKESA-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 660.3, ALogP 3.98, HBA 7, HBD 5, PSA 189.88, 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]3CC[C@]12C
InChIKey: KZVZAOLPWAFGER-PGURVSJESA-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 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 545.79, ALogP 5.21, HBA 5, HBD 4, PSA 121.52, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(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: BVKMOXMXLXGUAZ-PFPBVKKHSA-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 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 670.25, ALogP 3.58, HBA 8, HBD 3, PSA 200.63, QED 0.39
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]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIKey: QTJYXTMRRWYWRY-LJDRUTBKSA-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 704.7, ALogP 4.23, HBA 8, HBD 3, PSA 200.63, QED 0.37
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(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: GJWJIBVQYFWZFS-BOBBHHAUSA-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 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)OCCOc1ccc2nc(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: GJWJIBVQYFWZFS-FTZGHWQXSA-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 648.89, ALogP 5.27, HBA 9, HBD 3, PSA 149.04, QED 0.25
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]3CC[C@]12C
InChIKey: GBJCIJUTNUNDKH-NNKHIXLFSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 632.89, ALogP 6.3, HBA 8, HBD 2, PSA 128.81, QED 0.25
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](OC(=O)CCNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC65)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OJMWVAOJJCLVOH-ZPSVLFRYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06766
Assay: Inhibitory effect on the activity of mammalian DNA polymerase beta was determined by inhibitory dose curves
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 900.28, ALogP 7.64, HBA 8, HBD 6, PSA 192.03, QED 0.03
Compound (SMILES): CC[C@H](C[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIKey: SENGWVUFOJLNFP-VYTCEXIHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibitory activity against BuChE from horse serum
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 480.73, ALogP 4.13, HBA 5, HBD 5, PSA 101.15, QED 0.39
Compound (SMILES): C[C@H](CCNC(=O)OC/C=C/c1ccccc1)C1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CSHFDEXMEUXQFY-JZRDJVCKSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Binding affinity to FXR assessed as ligand-dependent SRC1 recruitment by FRET based co-activator assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 523.76, ALogP 6.44, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2ccc(CCC(=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)cc2)cc1
InChIKey: WJKLTGBFLMIJSC-LDIWEJIDSA-N
Target: Hepatic sodium/bile acid cotransporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26435
Assay: Inhibition of [3H]taurocholate uptake in rat hepatocytes
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 978.31, ALogP 9.9, HBA 9, HBD 5, PSA 174.73, QED 0.05
Compound (SMILES): C[C@H](CCC(=O)NCc1ccc(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: HSWRNLCTFNKSIN-MKGGDIRTSA-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 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(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: SKGKVNBMQTVPRR-SNYZENPMSA-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
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-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 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 560.8, ALogP 4.36, HBA 5, HBD 4, PSA 129.72, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cccc(S(N)(=O)=O)c1)[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: SCAMKCGOYUREEE-SNYZENPMSA-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 556.73, ALogP 4.27, HBA 6, HBD 2, PSA 140.47, QED 0.54
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[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: ICCSXPQIDFYRQD-UOULVGPNSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 574.72, ALogP 4.41, HBA 6, HBD 2, PSA 140.47, QED 0.52
Compound (SMILES): C[C@H](CCC(=O)NNc1ccc(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: ZCYBWZAIUCRJIA-SPAMUSSJSA-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 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 577.79, ALogP 3.15, HBA 7, HBD 6, PSA 161.98, QED 0.27
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]3CC[C@]12C
InChIKey: YHEBGPVCYZMBAS-PQIUTLKCSA-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 603.85, ALogP 5.29, HBA 7, HBD 4, PSA 142.61, QED 0.35
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1F)[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: VOXZUHYGWFXJRX-JCJMYGHPSA-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 580.76, ALogP 3.79, HBA 6, HBD 5, PSA 149.95, QED 0.35
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]3C[C@H](O)[C@]12C
InChIKey: RDEPUVMOOKYTLZ-FPOHXYMQSA-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 604.84, ALogP 5.26, HBA 8, HBD 3, PSA 139.81, QED 0.3
Compound (SMILES): C[C@H](CCC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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: GEIQHELMJSOSMY-ADSJLHQOSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 625.86, ALogP 3.04, HBA 9, HBD 5, PSA 184.6, QED 0.26
Compound (SMILES): C[C@H](CCC(=O)Nc1ccc(S(N)(=O)=O)cc1I)[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: YGQVZSVPUMYUGY-ARFZLCBFSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 672.67, ALogP 5.28, HBA 5, HBD 4, PSA 129.72, QED 0.31
Compound (SMILES): C[C@H](CCC(=O)Nc1nnc(S(N)(=O)=O)s1)[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: PPVXMKZCXKRWAJ-JCWHBUNMSA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 554.78, ALogP 3.53, HBA 8, HBD 4, PSA 155.5, QED 0.39
Compound (SMILES): C[C@H](CCC(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O)[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: IISINWMMBZHKOW-SZDXRTLESA-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 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 644.3, ALogP 5.01, HBA 6, HBD 4, PSA 169.65, QED 0.33
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]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
InChIKey: AHJLRPFWRPAGDQ-FNWRCIDUSA-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 710.74, ALogP 3.6, HBA 8, HBD 6, PSA 210.11, QED 0.25
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]3C[C@H](O)[C@]12C
InChIKey: UTRSAQJCWFLPBG-ZGNAOJIBSA-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 576.8, ALogP 3.33, HBA 6, HBD 5, PSA 149.95, QED 0.34
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
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 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 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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 313 nM (pChEMBL 6.5)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 10 nM (pChEMBL 8)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human recombinant carbonic anhydrase I (CA1)
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: In vitro inhibition of cytopathic effect was determined against HIV-2 ROD in MT-4 cells using MTS cytoprotection assay
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Inhibitory effect on the activity of rat DNA polymerase beta was determined by inhibitory dose curves
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.58, ALogP 5.51, HBA 2, HBD 2, PSA 57.53, QED 0.68
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 546.77, ALogP 4.68, HBA 5, HBD 4, PSA 129.72, QED 0.41
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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 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 = 1000 nM (pChEMBL 6)
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; 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 = 24900 nM (pChEMBL 4.599999904632568)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) after 1 hr by LanthaScreen assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 553.04, ALogP 5.89, HBA 7, HBD 4, PSA 111.64, QED 0.16
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(OCCF)ccc3[nH]2)CC1.O=C(O)C(=O)O
InChIKey: ZBDJVAWCXMWMPS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 23.9 nM (pChEMBL 7.619999885559082)
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: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to recombinant human His-tagged BRD9 (134 to 239 residues) expressed in Escherichia coli BL21 DE3 assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 114 nM (pChEMBL 6.940000057220459)
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: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin) using tetra(LRRWSLG) as substrate after 60 mins by scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 42.4 nM (pChEMBL 7.369999885559082)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
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(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]ABN from human D2 receptor transfected in HEK-293 cell membrane after 60 mins by filtration binding assay
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 422.53, ALogP 3.21, HBA 5, HBD 3, PSA 80.83, QED 0.49
Compound (SMILES): CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O
InChIKey: FKMUEAUWXYPTIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: 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(N2CCC(N3CCCCC3)CC2)ccc1CCN1CCCC1
InChIKey: HSDYLYWXILVWLP-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)ccc1CN1CCCC1
InChIKey: MRGOJZLGSVQQIT-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(N2CCC(N3CCCC3)CC2)ccc1CCCN1CCCC1
InChIKey: FWDODVLDFMFFSW-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 0.78
Compound (SMILES): c1cc(CCN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
InChIKey: XXCKYCGUYJJDNV-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 327.52, 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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Binding affinity to L3MBTL3 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Binding affinity to L3MBTL1 (unknown origin) by isothermal titration calorimetric analysis
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Inhibition of CBX7 (8 to 62) (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