lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)C1CCN(c2ccncc2)CC1)c1cccc(OCc2cccc(F)c2)c1
InChIKey: PYRZYLPLVNANDL-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 = 23600 nM (pChEMBL 4.630000114440918)
Descriptors: MW 419.5, ALogP 4.68, HBA 4, HBD 0, PSA 45.67, QED 0.58
Compound (SMILES): O=C(Nc1cccc(OCc2ccc3c(c2)OCO3)c1)C1CCN(c2ccncc2)CC1
InChIKey: QWOUBGQERORJOW-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 = 3720 nM (pChEMBL 5.429999828338623)
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: 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 = 33800 nM (pChEMBL 4.46999979019165)
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: 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 = 71500 nM (pChEMBL 4.150000095367432)
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: 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 = 11100 nM (pChEMBL 4.960000038146973)
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: 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 = 7230 nM (pChEMBL 5.139999866485596)
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: 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 = 16400 nM (pChEMBL 4.789999961853027)
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: 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 = 12200 nM (pChEMBL 4.909999847412109)
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: 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 = 36100 nM (pChEMBL 4.440000057220459)
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: 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 = 25000 nM (pChEMBL 4.599999904632568)
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: 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 = 48500 nM (pChEMBL 4.309999942779541)
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: 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 = 15600 nM (pChEMBL 4.809999942779541)
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: 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 = 35100 nM (pChEMBL 4.460000038146973)
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: 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 = 7730 nM (pChEMBL 5.110000133514404)
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: 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 = 6730 nM (pChEMBL 5.170000076293945)
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: 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 = 6000 nM (pChEMBL 5.21999979019165)
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: 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 = 6310 nM (pChEMBL 5.199999809265137)
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: 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 = 37100 nM (pChEMBL 4.429999828338623)
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: 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 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 421.93, ALogP 5.17, HBA 4, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): O=C(Nc1cccc(OCc2cccc(Cl)c2)c1)C1CCN(c2ccncc2)CC1
InChIKey: UOYILOZDKHGGHD-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 = 156 nM (pChEMBL 6.809999942779541)
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: 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 = 31400 nM (pChEMBL 4.5)
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: 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(OCc2ccc(F)cc2F)c1)C1CCN(c2ccncc2)CC1
InChIKey: TVXVXAIQFKCTHU-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 = 8800 nM (pChEMBL 5.059999942779541)
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: 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 = 6.026 nM (pChEMBL 8.220000267028809)
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: 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 = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 405.47, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): Nc1ccc(N2CCC(C(=O)Nc3cccc(OCc4ccc(F)cc4)c3)CC2)cc1
InChIKey: KRRDPEYXRXJAPC-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 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 419.5, ALogP 4.84, HBA 4, HBD 2, PSA 67.59, QED 0.56
Compound (SMILES): O=C(Nc1cccc(OCc2ccccc2)c1)C1CCN(c2ccncc2)CC1
InChIKey: UMFOXQQCQAQCFY-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 = 7460 nM (pChEMBL 5.130000114440918)
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(c2ccccn2)CC1
InChIKey: QJHWVJDXNTXDEC-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 = 78000 nM (pChEMBL 4.110000133514404)
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(c2ncccn2)CC1
InChIKey: NUDDJBGYFFNONO-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 = 91600 nM (pChEMBL 4.039999961853027)
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: 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 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 419.5, ALogP 4.65, HBA 4, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): CC(=N)N1CCC(C(=O)Nc2cccc(OCc3ccc(F)cc3)c2)CC1
InChIKey: BPAAARXDGIBYJG-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 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.44, ALogP 4.05, HBA 3, HBD 2, PSA 65.42, QED 0.62
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccccc21
InChIKey: RNCMFTYXIWRXJD-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by fluorescence assay
Measurement: EC50 = 4170 nM (pChEMBL 5.380000114440918)
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), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by fluorescence assay
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 242.28, ALogP 1.04, HBA 3, HBD 1, PSA 49.41, QED 0.8
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(Cl)cc21
InChIKey: VESNDZCNBSTVHA-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by fluorescence assay
Measurement: EC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 258.73, ALogP 1.56, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): O=S1(=O)NCN(C2CC2)c2ccc(Br)cc21
InChIKey: HGEYPDAIHVMWBT-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by fluorescence assay
Measurement: EC50 = 4830 nM (pChEMBL 5.320000171661377)
Descriptors: MW 303.18, ALogP 1.67, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: HHEDIWRTQHXSNJ-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by FLIPR assay
Measurement: EC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 269.28, ALogP 0.81, HBA 5, HBD 1, PSA 92.55, QED 0.63
Compound (SMILES): N#Cc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: SVXREMVGXFQKRG-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Positive allosteric modulation of GluA2 receptor in rat embryonic cortex neuron assessed as increase of AMPA-induced membrane depolarization by fluorescence assay
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 249.29, ALogP 0.78, HBA 4, HBD 1, PSA 73.2, QED 0.8
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCOCC3)nc2cc1OCCCN1CCC(F)(F)CC1
InChIKey: JYYXMSRRFMAUHA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 561.72, ALogP 5.32, HBA 8, HBD 1, PSA 71.98, QED 0.39
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCC(F)(F)CC1
InChIKey: RBIVSCSLAAWBKB-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 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 559.75, ALogP 6.47, HBA 7, HBD 1, PSA 62.75, QED 0.33
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 in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
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 in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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(N3CC(F)(F)C(F)(F)C3)nc2cc1OCCCN1CCCC1
InChIKey: PILLSKXLPRVYLP-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 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 568.66, ALogP 4.88, HBA 8, HBD 1, PSA 65.99, QED 0.32
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCS(=O)(=O)CC3)nc2cc1OCCCN1CCCC1
InChIKey: YSUPEPWHOOPUJM-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 560.77, ALogP 3.02, HBA 10, HBD 1, PSA 100.13, QED 0.44
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 in human MDA-MB-231 cells assessed as reduction of H3K9me2 cellular level by immunofluorescence in-cell Western assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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 EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 546.71, ALogP 5.02, HBA 8, HBD 1, PSA 65.99, QED 0.42
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
InChIKey: YNTNSYLRVPNSGY-SJLPKXTDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 467.83, ALogP 4.89, HBA 6, HBD 1, PSA 86.47, QED 0.59
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1Cl
InChIKey: QHQPTCVXOHKDJV-RHSMWYFYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 488.25, ALogP 5.24, HBA 6, HBD 1, PSA 86.47, QED 0.54
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3nnc(C)n3-c3ccc(Cl)cc32)c1OC
InChIKey: PYSRBPQJQUYPEB-FGZHOGPDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 509.95, ALogP 4.39, HBA 9, HBD 1, PSA 113.52, QED 0.39
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3nnc(C(C)C)n3-c3ccc(Cl)cc32)c1OC
InChIKey: WHCKOFISANLQMD-DHIUTWEWSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 538, ALogP 5.21, HBA 9, HBD 1, PSA 113.52, QED 0.33
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3nnc(CF)n3-c3ccc(Cl)cc32)c1OC
InChIKey: VYODEMHPMQHSGG-IFMALSPDSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 527.94, ALogP 4.55, HBA 9, HBD 1, PSA 113.52, QED 0.35
Compound (SMILES): COc1cccc([C@H]2O[C@H](CCn3cc(C(=O)O)cn3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIKey: MHNXCSOGTDQEAW-WOJBJXKFSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 563.92, ALogP 5.1, HBA 9, HBD 1, PSA 113.52, QED 0.33
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIKey: CLNBTMLPGBASRD-NVXWUHKLSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 483.83, ALogP 4.59, HBA 7, HBD 1, PSA 95.7, QED 0.57
Compound (SMILES): COc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC(F)(F)F
InChIKey: ZUOLEQTWIZYWAH-GDBMZVCRSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.8, ALogP 5.48, HBA 7, HBD 1, PSA 95.7, QED 0.43
Compound (SMILES): CCc1c(OC)cccc1[C@H]1O[C@H](CC(=O)O)c2nnc(C(F)(F)F)n2-c2ccc(Cl)cc21
InChIKey: GCDDSKFAZSXAAO-IEBWSBKVSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat hepatic microsomal squalene synthase using [3H]FPP as substrate after by scintillation spectrophotometry
Measurement: IC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 481.86, ALogP 5.15, HBA 6, HBD 1, PSA 86.47, QED 0.54
Compound (SMILES): COc1cccc(C(=O)Nc2cnc(Oc3ccc(O)cc3)nc2)c1
InChIKey: DXVCCLPGWMZNIM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintillation counting analysis
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
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), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintillation counting analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 349.39, ALogP 4.75, HBA 4, HBD 2, PSA 67.79, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccncc1
InChIKey: JWCJBRDRXFYEME-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.32, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1
InChIKey: JHKKWBHGUKVOET-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.33, ALogP 4.73, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1cccnc1
InChIKey: NWKDLQDNGPGYBW-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 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.32, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIKey: CNUSRHJIJAKJHL-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 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccn1
InChIKey: CTGBJWZGDMFGNE-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 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 306.32, ALogP 3.83, HBA 4, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CN(C)c1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)c1
InChIKey: NCFFXDMBPHEEMR-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 348.4, ALogP 4.5, HBA 4, HBD 2, PSA 61.8, QED 0.71
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: HCBNELUSHGGTMS-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 4.35, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccc1[N+](=O)[O-]
InChIKey: GJOPJCPFQFYWPG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 4.35, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1cccc([N+](=O)[O-])c1
InChIKey: GFPXQEOITTUGKG-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 4.35, HBA 5, HBD 2, PSA 101.7, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccc1O
InChIKey: RBEMVAFKFYHQIB-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 321.33, ALogP 4.14, HBA 4, HBD 3, PSA 78.79, QED 0.67
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: Displacement of [3H]-DHT from human GST-tagged androgen receptor LBD (627 to 919) expressed in Escherichia coli HB-101 after 15 hrs by liquid scintillation counting analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIKey: HSPORYRJEMPOBZ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(Oc2ccc(O)cc2)cc1
InChIKey: YGLHYBQSRDRNOB-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.36, ALogP 4.45, HBA 4, HBD 2, PSA 67.79, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(O)cc2)cc1)c1ccccc1
InChIKey: SZPDQUHOHFKJPJ-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 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 305.33, ALogP 4.44, HBA 3, HBD 2, PSA 58.56, QED 0.75
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 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 = 2511.89 nM (pChEMBL 5.599999904632568)
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: 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 = 501.19 nM (pChEMBL 6.300000190734863)
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 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 = 3162.28 nM (pChEMBL 5.5)
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 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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 600.77, ALogP 2.42, HBA 5, HBD 8, PSA 187.25, QED 0.07
Compound (SMILES): CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCC(C)CC4)nc3C(F)(F)F)cn2)CC1
InChIKey: WHRGYIPAFPBVLT-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 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 510.52, ALogP 3.86, HBA 8, HBD 1, PSA 104.04, QED 0.65
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) coincubated with substrate
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)OC3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: SKTIFMUHWKVAPT-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 536.56, ALogP 4.53, HBA 8, HBD 1, PSA 104.04, QED 0.59
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT-1
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 578.98, ALogP 5.31, HBA 8, HBD 1, PSA 104.04, QED 0.43
Compound (SMILES): CCC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: FYNBLHIGOGJJNV-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 = 5837 nM (pChEMBL 5.230000019073486)
Descriptors: MW 480.49, ALogP 3.39, HBA 7, HBD 1, PSA 94.81, QED 0.7
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: DBCLVBBHAQYVLO-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 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 520.56, ALogP 4.17, HBA 7, HBD 1, PSA 94.81, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: SVMJDSCVPTZXPC-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 = 1381 nM (pChEMBL 5.860000133514404)
Descriptors: MW 546.53, ALogP 4.43, HBA 7, HBD 1, PSA 94.81, QED 0.47
Compound (SMILES): CC(C)NC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
InChIKey: FQPLYBVZPGYIOE-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 = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 509.53, ALogP 3.57, HBA 7, HBD 2, PSA 106.84, QED 0.63
Compound (SMILES): O=C(Nc1ccc(N2CCN(C(=O)NC3CCCC3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: DSXRTKHXKGUDIR-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 = 788 nM (pChEMBL 6.099999904632568)
Descriptors: MW 535.57, ALogP 4.11, HBA 7, HBD 2, PSA 106.84, QED 0.59
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) coincubated with substrate
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT-1
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 592.02, ALogP 5.73, HBA 7, HBD 2, PSA 106.84, QED 0.39
Compound (SMILES): O=C(Nc1ccc(N2CCC(c3ccccc3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: BSLPZZOICHTNQQ-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 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 499.54, ALogP 5.72, HBA 6, HBD 1, PSA 74.5, QED 0.48
Compound (SMILES): O=C(Nc1ccc(N2CCN(c3ccccc3)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
InChIKey: QJUZFYXIICWRHF-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 500.53, ALogP 4.66, HBA 7, HBD 1, PSA 77.74, QED 0.55
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT-1
Measurement: IC50 = 2269 nM (pChEMBL 5.639999866485596)
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), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT-1
Measurement: IC50 = 2849 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.39, ALogP 4.09, HBA 6, HBD 1, PSA 80.49, QED 0.62
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)c2C)cn1
InChIKey: CAYGOJDNPJSXTQ-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 = 1712 nM (pChEMBL 5.769999980926514)
Descriptors: MW 440.55, ALogP 5.18, HBA 5, HBD 1, PSA 59.39, QED 0.41
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2cc(-c3ccccc3)c(C(F)(F)F)s2)cn1
InChIKey: DWWGLLWDFFZHDR-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 = 1616 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.47, ALogP 5.16, HBA 5, HBD 1, PSA 54.46, QED 0.56
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2cc(-c3ccccc3)oc2C)cn1
InChIKey: WBSHWAUIXWEQHF-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 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 365.43, ALogP 3.98, HBA 5, HBD 1, PSA 67.6, QED 0.69
Compound (SMILES): COCCN(C)c1ccc(NC(=O)c2cc(-c3ccccc3)cs2)cn1
InChIKey: FKKURNWXLNRSEY-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 = 2837 nM (pChEMBL 5.550000190734863)
Descriptors: MW 367.47, ALogP 4.15, HBA 5, HBD 1, PSA 54.46, QED 0.68
Compound (SMILES): CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(-c4ccccc4)nc3C(F)(F)F)cn2)CC1
InChIKey: AAGGKZQYACEUHR-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 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 488.47, ALogP 4.79, HBA 7, HBD 1, PSA 97.56, QED 0.5
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: NZEVKZAEMSMLMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human recombinant CB2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 10.5 nM (pChEMBL 7.980000019073486)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 51.8 nM (pChEMBL 7.289999961853027)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 398.53, ALogP 3.86, HBA 4, HBD 0, PSA 59.38, QED 0.61
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NN3CCCCC3)ccc21
InChIKey: AXOUKHAFZGMSBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1609 nM (pChEMBL 5.789999961853027)
Descriptors: MW 363.51, ALogP 5.12, HBA 3, HBD 1, PSA 37.27, QED 0.62
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCOCC3)ccc21
InChIKey: LTHKBEZTCNZXHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 288.5 nM (pChEMBL 6.539999961853027)
Descriptors: MW 414.59, ALogP 6.68, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NCCc3ccc(Cl)cc3)ccc21
InChIKey: ZHOSUVSORHKTJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 3594 nM (pChEMBL 5.440000057220459)
Descriptors: MW 418.97, ALogP 6.61, HBA 2, HBD 1, PSA 34.03, QED 0.32
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCNCC3)ccc21
InChIKey: FPWGARRGHTWQJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2833 nM (pChEMBL 5.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1927 nM (pChEMBL 5.710000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 101 nM (pChEMBL 7)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.52, ALogP 5.65, HBA 3, HBD 0, PSA 25.24, QED 0.4