lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)NCCOCCOCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: LYELQEMRAKINTH-XXIQNXCHSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Binding affinity to human neuropeptide Y receptor type 4 receptor expressed in CHO cells using Cy5-[K4]-hPP by flow cytometric analysis
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 689.82, ALogP 1.24, HBA 7, HBD 9, PSA 238.3, QED 0.05
Compound (SMILES): O=C(Nc1ccc(OCc2cccc(F)c2)cc1)C1CCN(c2ccncc2)CC1
InChIKey: LOTZYKMVNTUWFD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(CCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: MQSGAZCGEVTYKG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 44100 nM (pChEMBL 4.360000133514404)
Descriptors: MW 403.5, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccc(CCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: YIIBCJXNBCMGHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 403.5, ALogP 4.86, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): O=C(Nc1cccc(COc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: FWDYYWAFAQMPGZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: BRPVJMOWTZRDEM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using Z-D-Arg-Gly-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: LLSMCIOXFIWMPV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 4460 nM (pChEMBL 5.349999904632568)
Descriptors: MW 419.5, ALogP 4.7, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1
InChIKey: QWOUBGQERORJOW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 431.49, ALogP 4.24, HBA 6, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): COc1cc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc(OC)c1
InChIKey: KOBZCTBBLICOOC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 447.54, ALogP 4.53, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): COc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1OC
InChIKey: REJHNYWZKUTBBF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 447.54, ALogP 4.53, HBA 6, HBD 1, PSA 72.92, QED 0.55
Compound (SMILES): COc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1
InChIKey: WQCBDQKMHHQCAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 417.51, ALogP 4.52, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1cccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)c1
InChIKey: ALIDSDBNLAFHMA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 417.51, ALogP 4.52, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): COc1ccccc1COc1cccc(NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: RJLXCRJXQSYWQK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 417.51, ALogP 4.52, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): CN(C)Cc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1
InChIKey: CSRIHFUJUTXLPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 444.58, ALogP 4.58, HBA 5, HBD 1, PSA 57.7, QED 0.55
Compound (SMILES): Nc1cccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)c1
InChIKey: RTIBYMORVMLWKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 402.5, ALogP 4.1, HBA 5, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): Nc1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1
InChIKey: IQOOQKIXMFOBLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 4.1, HBA 5, HBD 2, PSA 80.48, QED 0.61
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: LRGWZQYZYLTLML-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 455.48, ALogP 5.53, HBA 4, HBD 1, PSA 54.46, QED 0.53
Compound (SMILES): CS(=O)(=O)c1cccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)c1
InChIKey: QKFVJXOLYVTKAK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccccc1COc1cccc(NC(=O)C2CCN(c3ccncc3)CC2)c1
InChIKey: UAUDSUZTSCORBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): CS(=O)(=O)c1ccc(COc2cccc(NC(=O)C3CCN(c4ccncc4)CC3)c2)cc1
InChIKey: BPDDZCPQEDDEQM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 465.58, ALogP 3.92, HBA 6, HBD 1, PSA 88.6, QED 0.57
Compound (SMILES): O=C(Nc1cccc(OCc2cccc([N+](=O)[O-])c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: KQNHXZBCKVNFSL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 432.48, ALogP 4.42, HBA 6, HBD 1, PSA 97.6, QED 0.44
Compound (SMILES): O=C(Nc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: MYDSQYUOGXJDOZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 432.48, ALogP 4.42, HBA 6, HBD 1, PSA 97.6, QED 0.44
Compound (SMILES): O=C(Nc1cccc(OCc2cccc(Br)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: INMYCPDQJQORJP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 466.38, ALogP 5.28, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(Br)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: POWIUBUHQFKPLJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 466.38, ALogP 5.28, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(Cl)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: YGDGGVQHWDANCW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 421.93, ALogP 5.17, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCc2cc(F)cc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: ZORXTJQDLSFBOA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 423.46, ALogP 4.79, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCc2ccccc2F)c1)C1CCN(c2ccncc2)CC1
InChIKey: DXAPSOAHVMXRKS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2F)c1)C1CCN(c2ccncc2)CC1
InChIKey: TVXVXAIQFKCTHU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 423.46, ALogP 4.79, HBA 4, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): O=C(Nc1cccc(OCc2cccc(F)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: NTCCWWNRATWWLQ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil leukocyte elastase using N-(methoxysuccinyl)-Ala-Ala-Pro-Val-p-NA as substrate by chromogenic assay
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: HPGYXBMGZJDAJR-UHFFFAOYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine alpha-chymotrypsin using N-succinyl-Ala-Ala-Pro-Phe-p-NA as substrate by chromogenic assay
Measurement: Ki = 71600 nM (pChEMBL 4.139999866485596)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cccc(OCc2ccccc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: UMFOXQQCQAQCFY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 39500 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.48, ALogP 4.52, HBA 4, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(c2ncccn2)CC1
InChIKey: NUDDJBGYFFNONO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.46, ALogP 4.05, HBA 5, HBD 1, PSA 67.35, QED 0.67
Compound (SMILES): O=C(Nc1cccc(OCc2ccc(F)cc2)c1)C1CCN(Cc2ccncc2)CC1
InChIKey: CVYGVCRZCVMCSK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using D-Phe-Pip-Arg-p-NA as substrate by chromogenic assay
Measurement: Ki = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 419.5, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccccc21
InChIKey: RNCMFTYXIWRXJD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2Q flop isoform (unknown origin) expressed in HEK293 cells assessed as increase in L-glutamate induced calcium flux after 1 hr by fluo-4AM dye-based fluorescence assay
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 224.28, ALogP 0.9, HBA 3, HBD 1, PSA 49.41, QED 0.77
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(F)cc21
InChIKey: FLTMTBPCYAZIKM-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Binding affinity to GluA2-LBD-L483Y-N754S complex (unknown origin) by isothermal titration calorimetry
Measurement: Kd = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 242.28, ALogP 1.04, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: HUEIPJNFEQRZDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 511.71, ALogP 4.68, HBA 8, HBD 1, PSA 71.98, QED 0.46
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1
InChIKey: ZMUXEDBQFYKBKZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 558.75, ALogP 2.78, HBA 10, HBD 1, PSA 100.13, QED 0.44
Compound (SMILES): COc1cc2c(NC3CCN(C4CC4)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: JQGOVQUEQSAZSW-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.69, ALogP 4.78, HBA 8, HBD 1, PSA 65.99, QED 0.43
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCOCC3)nc2cc1OCCCN1CCCC1
InChIKey: GULCRKOHLZMXBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a (unknown origin) using [3H]-SAM as substrate after 0.25 hrs by scintillation proximity assay
Measurement: IC50 < 2.5 nM (pChEMBL 8.60200023651123)
Descriptors: MW 512.7, ALogP 3.62, HBA 9, HBD 1, PSA 75.22, QED 0.48
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1
InChIKey: RNAMYOYQYRYFQY-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of lysine methyltransferase G9a in human PANC1 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): COc1cccc(C(=O)Nc2cnc(Oc3ccc(O)cc3)nc2)c1
InChIKey: DXVCCLPGWMZNIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at androgen receptor in mouse SC3 cells assessed as inhibition of DHT-induced cell growth after 3 days by CCK-8/WST-8 assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 337.34, ALogP 3.24, HBA 6, HBD 2, PSA 93.57, QED 0.74
Compound (SMILES): COc1cccc(C(=O)Nc2cc(C)c(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: CGWSHFPCZCSZNN-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor H874Y mutant (unknown origin) expressed in human 22Rv1 cells assessed as inhibition of DHT-induced cell growth after 3 days by WST-8 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 363.41, ALogP 5.06, HBA 4, HBD 2, PSA 67.79, QED 0.66
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)nc2)c1
InChIKey: TWTCRGHVMYEELT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antagonist activity at androgen receptor in mouse SC3 cells assessed as inhibition of DHT-induced cell growth after 3 days by CCK-8/WST-8 assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 336.35, ALogP 3.84, HBA 5, HBD 2, PSA 80.68, QED 0.74
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C)c2)c1
InChIKey: IBNFBUZURJLOIX-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor H874Y mutant (unknown origin) expressed in human 22Rv1 cells assessed as inhibition of DHT-induced cell growth after 3 days by WST-8 assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: JHKKWBHGUKVOET-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells incubated for 24 hrs in presence of P4 by alkaline phosphatase assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 289.33, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)c1
InChIKey: CRULTPXBZBEKFC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor H874Y mutant (unknown origin) expressed in human 22Rv1 cells assessed as inhibition of DHT-induced cell growth after 3 days by WST-8 assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N4CCC[C@H]4C(N)=O)n3)sc2c1
InChIKey: KBSZCUYNEUTCRR-KRWDZBQOSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 514.53, ALogP 4.57, HBA 8, HBD 2, PSA 106.26, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: GDOTWXUDXHZXHG-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 461.59, ALogP 5.14, HBA 8, HBD 3, PSA 92.19, QED 0.35
Compound (SMILES): Cc1csc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n1
InChIKey: POHQXGUUOCVURL-SAABIXHNSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 395.53, ALogP 4.29, HBA 7, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(CNC(=O)NCCCCN)cc1.O=C(O)C(F)(F)F
InChIKey: CPDDBXYDWYZYDF-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK114 from human neuropeptide Y receptor type 1 expressed in human SK-N-MC cells
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 600.77, ALogP 2.42, HBA 5, HBD 8, PSA 187.25, QED 0.07
Compound (SMILES): CC(C)OC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: JDNUWBKKCJHGHA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated prior to substrate addition
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 510.52, ALogP 4, HBA 8, HBD 1, PSA 104.04, QED 0.64
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Oc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: SFHFXDWEZMBYQZ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 578.98, ALogP 5.31, HBA 8, HBD 1, PSA 104.04, QED 0.43
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: ZENSLLXCLNJAMF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) preincubated prior to substrate addition
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 578, ALogP 5.34, HBA 7, HBD 2, PSA 106.84, QED 0.42
Compound (SMILES): O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: IBHUPSBTJQPBNN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 592.02, ALogP 5.73, HBA 7, HBD 2, PSA 106.84, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ncccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: XVKYSWFMXPNTHN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 535.96, ALogP 4.71, HBA 8, HBD 1, PSA 90.63, QED 0.5
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2oc(-c3ccccc3)nc2C(F)(F)F)cn1
InChIKey: MMYFMBQUBPANLM-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT-1 expressed in insect Sf9 cell microsomes using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA as substrate after 2 hrs
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 420.39, ALogP 4.09, HBA 6, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: NZEVKZAEMSMLMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 96.9 nM (pChEMBL 7.010000228881836)
Descriptors: MW 348.49, ALogP 5.61, HBA 2, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N(CC)CC)ccc21
InChIKey: KPTWUUQQFGTICM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 336.48, ALogP 5.47, HBA 2, HBD 0, PSA 25.24, QED 0.53
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCS(=O)(=O)CC3)ccc21
InChIKey: YJYJBZMXVMFDSU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.53, ALogP 3.86, HBA 4, HBD 0, PSA 59.38, QED 0.61
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCOCC3)ccc21
InChIKey: LTHKBEZTCNZXHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCN(C)CC3)ccc21
InChIKey: JTSCTLNYUWJURQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 363.51, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.63
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: NYYAXZBPWLXGNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1451 nM (pChEMBL 5.840000152587891)
Descriptors: MW 414.59, ALogP 6.68, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCNCC3)ccc21
InChIKey: FPWGARRGHTWQJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 349.48, ALogP 4.03, HBA 3, HBD 1, PSA 37.27, QED 0.71
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)OCc3ccncc3)ccc21
InChIKey: PDEOQEMBBCYPSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 372.47, ALogP 5.74, HBA 4, HBD 0, PSA 44.12, QED 0.31
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)OCc3ccccn3)ccc21
InChIKey: BIYWSSMXBDMETM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.47, ALogP 5.74, HBA 4, HBD 0, PSA 44.12, QED 0.31
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)c3ccccc3)ccc21
InChIKey: BRJRXEOBLQQTQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.45, ALogP 6.22, HBA 2, HBD 0, PSA 22, QED 0.3
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)CN3CCCCC3)ccc21
InChIKey: XBLZZHYXIAAHDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 362.52, ALogP 5.65, HBA 3, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)CN3CCS(=O)(=O)CC3)ccc21
InChIKey: FFTOPQAXWDTORU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.56, ALogP 3.9, HBA 5, HBD 0, PSA 59.38, QED 0.44
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)CN3CCN(C)CC3)ccc21
InChIKey: VVZHXQWFMJFZJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]-CP55940 from CB1 receptor in rat brain homogenate after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1504 nM (pChEMBL 5.820000171661377)
Descriptors: MW 377.53, ALogP 4.41, HBA 4, HBD 0, PSA 28.48, QED 0.45
Compound (SMILES): Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1
InChIKey: LHVUZIHFLUPGOR-SAABIXHNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 395.53, ALogP 4.29, HBA 7, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): Cc1cc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2cc1C
InChIKey: ADLGFXXJNWPIRR-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 459.62, ALogP 5.75, HBA 7, HBD 3, PSA 82.96, QED 0.34
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1
InChIKey: CLAFAHXMXSENJP-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 431.57, ALogP 5.14, HBA 7, HBD 3, PSA 82.96, QED 0.39
Compound (SMILES): Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YNVBUFWEFFQVHM-KESTWPANSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 445.59, ALogP 5.44, HBA 7, HBD 3, PSA 82.96, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1
InChIKey: ZRTDSOVGBJZNBQ-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 466.01, ALogP 5.79, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1
InChIKey: RWUJEVMUBYCUBS-UAPYVXQJSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.56, ALogP 6.15, HBA 7, HBD 3, PSA 82.96, QED 0.29
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: QVMGDDAULZLNOQ-KESTWPANSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 456.58, ALogP 5.01, HBA 8, HBD 3, PSA 106.75, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: LCHCMNPPJLRNHX-SAABIXHNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 462.58, ALogP 4.54, HBA 9, HBD 3, PSA 105.08, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIKey: VHWZYWCQBINXOX-SAABIXHNSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.55, ALogP 4.53, HBA 8, HBD 3, PSA 95.85, QED 0.41
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: GTMDZIKJMWLLBV-KESTWPANSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 460.61, ALogP 5.09, HBA 8, HBD 3, PSA 95.85, QED 0.35
Compound (SMILES): NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1
InChIKey: WKMYUHUMKWPSCQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 403.49, ALogP 2.87, HBA 6, HBD 3, PSA 112.82, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
InChIKey: AARZYPZTMIRNPN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.59, ALogP 2.87, HBA 9, HBD 3, PSA 138.27, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: VPCCZGPEHVCFOJ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 468.48, ALogP 5.09, HBA 6, HBD 4, PSA 98.75, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: DMKUCUYQRJKWJF-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 479.51, ALogP 5.76, HBA 6, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: WBODIWMNQZMUKS-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.53, ALogP 6.54, HBA 7, HBD 3, PSA 92.19, QED 0.22
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: IDAYTJFWXHMPGK-MEMLXQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 525.6, ALogP 6.26, HBA 7, HBD 3, PSA 82.96, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
InChIKey: VVXSSUYIHCXKAS-FQEVSTJZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 524.57, ALogP 5, HBA 7, HBD 2, PSA 97.03, QED 0.34
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: PFDUFECOJKSDAT-WKILWMFISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human FLAG-tagged ITK using biotinylated GST-SAM68 as substrate after 30 mins
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.55, ALogP 5.23, HBA 9, HBD 3, PSA 105.08, QED 0.31
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YSUBPTBQVXDZFZ-QAQDUYKDSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.56, ALogP 5.83, HBA 8, HBD 3, PSA 92.19, QED 0.29
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: VYZYOJULVVGQRS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.47, ALogP 3.05, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: PPJWJOYOOLVOPL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: YOPJEHCJCZXQQN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 401.47, ALogP 2.62, HBA 7, HBD 1, PSA 94.86, QED 0.57
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: HFOKVVVCWLIUBP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQI3
Assay: Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 419.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): NC(=S)c1cnccn1
InChIKey: LIURPUMROGYCLW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Displacement of biotinylated H3Kac14 peptide from His6-tagged human BAZ2B expressed in Escherichia coli BL21(DE3) after 30 mins by AlphaScreen assay
Measurement: IC50 = 190000 nM (pChEMBL 3.7200000286102295)
Descriptors: MW 139.18, ALogP 0.11, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: UTGNVKDQKQTRCO-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel by electrophysiology assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 446.51, ALogP 1.3, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(F)c4)CC3)ccc21
InChIKey: QWNYBZNKNGRQMW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIKey: KLKSYHNOBPJZAD-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): N#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIKey: DSUIUPVDQGPVGT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 457.49, ALogP 1.13, HBA 9, HBD 0, PSA 117.24, QED 0.51
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C(F)(F)F)c4)CC3)ccc21
InChIKey: PRKSFFICZODUDK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 500.48, ALogP 2.28, HBA 8, HBD 0, PSA 93.45, QED 0.48
Compound (SMILES): Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1
InChIKey: SDGVLWXHBWHIQR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21
InChIKey: VHNOBVZYSXQXNE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 472.55, ALogP 2.14, HBA 8, HBD 0, PSA 93.45, QED 0.49
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C(F)(F)F)CC3)ccc21
InChIKey: WDEOCFLEVBXBHE-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 500.48, ALogP 2.28, HBA 8, HBD 0, PSA 93.45, QED 0.48
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: INGZRGKJUHWGLX-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel by electrophysiology assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): CCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: IYRVOWQOFDXLSK-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 460.54, ALogP 1.82, HBA 8, HBD 0, PSA 93.45, QED 0.5
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1
InChIKey: LTOWPJRVFSJNJT-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 472.55, ALogP 2.14, HBA 8, HBD 0, PSA 93.45, QED 0.49
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F
InChIKey: OZKZPUAEFNLTGL-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel by electrophysiology assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2Cl
InChIKey: NEWMYUSDIXDEHW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.93, ALogP 1.92, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): COc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: HPFQZAZYDYBLPR-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): Cc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIKey: FJTOUAJFSJNWIC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)c(F)cc21
InChIKey: IGSRGEGUBDBJMV-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52