lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)Cn1cc([C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: FLRQGGGCAHOBGR-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-deltorphin 2 from delta opioid receptor in rat GH3 cells after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 579.66, ALogP 0.69, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cn1cc(CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: YBIHNTATYHHUOB-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-deltorphin 2 from delta opioid receptor in rat GH3 cells after 60 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 579.66, ALogP 0.51, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cc(CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)nn1)C(=O)O
InChIKey: OFKQNSPPTICVGO-SDHOMARFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]-deltorphin 2 from delta opioid receptor in rat GH3 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 579.66, ALogP 0.69, HBA 9, HBD 6, PSA 201.56, QED 0.15
Compound (SMILES): CSC[C@H](NC(=O)COc1cccc2cnccc12)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)C1C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NLPSIHQYIUXYOW-CTHNWFTCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Binding affinity to HIV1 protease by ITC analysis
Measurement: Kd = 0.013 nM (pChEMBL 10.890000343322754)
Descriptors: MW 771.96, ALogP 3, HBA 10, HBD 5, PSA 170.19, QED 0.13
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)N2c3ccccc3Sc3ccccc32)cc1
InChIKey: HQCNWRHVWCQLLQ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 437.53, ALogP 4.22, HBA 5, HBD 0, PSA 75.01, QED 0.35
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccccc2)cc1
InChIKey: SHIOBPJQDMLVCL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 316.36, ALogP 2.28, HBA 4, HBD 0, PSA 71.77, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccccc1)[n+]1ccc(N(C)C)cc1
InChIKey: YBOYCJCPUIMTJI-SAPNQHFASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 30940 nM (pChEMBL 4.510000228881836)
Descriptors: MW 363.42, ALogP 2.32, HBA 5, HBD 0, PSA 74.28, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIKey: NGZMHIXITFUAIC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 14470 nM (pChEMBL 4.840000152587891)
Descriptors: MW 330.39, ALogP 2.59, HBA 4, HBD 0, PSA 71.77, QED 0.37
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(C)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: CJXBKAMIIWZXKW-NBVRZTHBSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 43640 nM (pChEMBL 4.360000133514404)
Descriptors: MW 377.44, ALogP 2.62, HBA 5, HBD 0, PSA 74.28, QED 0.19
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(F)cc2)cc1
InChIKey: LQMZFQCJDKYOPE-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 23570 nM (pChEMBL 4.630000114440918)
Descriptors: MW 334.35, ALogP 2.42, HBA 4, HBD 0, PSA 71.77, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(F)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: MBYMTFFFHIJRTK-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 62300 nM (pChEMBL 4.210000038146973)
Descriptors: MW 381.41, ALogP 2.46, HBA 5, HBD 0, PSA 74.28, QED 0.18
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Cl)cc2)cc1
InChIKey: MOXPCRBYYVXJAH-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 12490 nM (pChEMBL 4.900000095367432)
Descriptors: MW 350.81, ALogP 2.93, HBA 4, HBD 0, PSA 71.77, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Cl)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: RCIOCNZPAMQJPT-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 31890 nM (pChEMBL 4.5)
Descriptors: MW 397.86, ALogP 2.97, HBA 5, HBD 0, PSA 74.28, QED 0.18
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(Br)cc2)cc1
InChIKey: FXAFWMGCEFEFJL-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 19690 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.26, ALogP 3.04, HBA 4, HBD 0, PSA 71.77, QED 0.34
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(Br)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: JJVMBBUKNUEALG-DTQAZKPQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 36370 nM (pChEMBL 4.440000057220459)
Descriptors: MW 442.31, ALogP 3.08, HBA 5, HBD 0, PSA 74.28, QED 0.16
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(C#N)cc2)cc1
InChIKey: VWODMHHUZMXACY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 23850 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.37, ALogP 2.15, HBA 5, HBD 0, PSA 95.56, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(C#N)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: KPLSLQXSQNYXTC-QGOAFFKASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 46190 nM (pChEMBL 4.329999923706055)
Descriptors: MW 388.43, ALogP 2.19, HBA 6, HBD 0, PSA 98.07, QED 0.18
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc1
InChIKey: GBVMYVPVBGFSGW-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 22190 nM (pChEMBL 4.650000095367432)
Descriptors: MW 346.39, ALogP 2.29, HBA 5, HBD 0, PSA 81, QED 0.35
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)cc1)[n+]1ccc(N(C)C)cc1
InChIKey: FJMSUYRFFFPJMK-SAPNQHFASA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 62670 nM (pChEMBL 4.199999809265137)
Descriptors: MW 393.44, ALogP 2.32, HBA 6, HBD 0, PSA 83.51, QED 0.17
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: ZAFBVNGLXFNXBB-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 28230 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.36, ALogP 2.18, HBA 6, HBD 0, PSA 114.91, QED 0.19
Compound (SMILES): COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(N(C)C)cc2)cc(OC)c1OC
InChIKey: CHRMVZRCERMFSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 15560 nM (pChEMBL 4.809999942779541)
Descriptors: MW 406.44, ALogP 2.3, HBA 7, HBD 0, PSA 99.46, QED 0.29
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1cc(OC)c(OC)c(OC)c1)[n+]1ccc(N(C)C)cc1
InChIKey: FUVFSGJZFRTNGL-SFQUDFHCSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 453.5, ALogP 2.34, HBA 8, HBD 0, PSA 101.97, QED 0.13
Compound (SMILES): CN(C)c1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc3c(c2)NC(=O)CO3)cc1
InChIKey: WNPQTYSAFGYSGP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 25850 nM (pChEMBL 4.590000152587891)
Descriptors: MW 387.4, ALogP 1.61, HBA 6, HBD 1, PSA 110.1, QED 0.36
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc2c(c1)NC(=O)CO2)[n+]1ccc(N(C)C)cc1
InChIKey: IQZLGJNQTDLYEY-FOWTUZBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 55220 nM (pChEMBL 4.260000228881836)
Descriptors: MW 434.45, ALogP 1.65, HBA 7, HBD 1, PSA 112.61, QED 0.18
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2ccc(OC)cc2)cc1
InChIKey: ZYDPBLDVQZKBSZ-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 27340 nM (pChEMBL 4.559999942779541)
Descriptors: MW 333.35, ALogP 2.23, HBA 5, HBD 0, PSA 86.99, QED 0.35
Compound (SMILES): COc1cc[n+]([C-](C=C(C#N)C#N)C(=O)c2ccc(OC)c(OC)c2)cc1
InChIKey: SDTWYKJPNMYMIV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 31360 nM (pChEMBL 4.5)
Descriptors: MW 363.37, ALogP 2.24, HBA 6, HBD 0, PSA 96.22, QED 0.32
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1ccc(OC)c(OC)c1)[n+]1ccc(OC)cc1
InChIKey: OPRIZQYFPOFVCC-FOWTUZBSSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 20840 nM (pChEMBL 4.679999828338623)
Descriptors: MW 410.43, ALogP 2.28, HBA 7, HBD 0, PSA 98.73, QED 0.16
Compound (SMILES): COc1ccc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc1
InChIKey: WTLGNRJIDSWCCY-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 27390 nM (pChEMBL 4.559999942779541)
Descriptors: MW 331.38, ALogP 2.84, HBA 4, HBD 0, PSA 77.76, QED 0.37
Compound (SMILES): COc1cc(C(=O)[C-](C=C(C#N)C#N)[n+]2cc(C)cc(C)c2)cc(OC)c1OC
InChIKey: UPKVLHPMAWUVNV-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 20130 nM (pChEMBL 4.699999809265137)
Descriptors: MW 391.43, ALogP 2.85, HBA 6, HBD 0, PSA 96.22, QED 0.31
Compound (SMILES): CCOC(=O)/C(C#N)=C/[C-](C(=O)c1cc(OC)c(OC)c(OC)c1)[n+]1cc(C)cc(C)c1
InChIKey: LQCHUNGNXZYMJT-GIJQJNRQSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant human farnesyltransferase using Dansyl-GCVLS as substrate measured for 15 mins by fluorimetric analysis
Measurement: IC50 = 43480 nM (pChEMBL 4.360000133514404)
Descriptors: MW 438.48, ALogP 2.89, HBA 7, HBD 0, PSA 98.73, QED 0.15
Compound (SMILES): Cc1cccc(-c2nc(CNc3ccc(S(N)(=O)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: MPRGXDHCWAZFMT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 463.52, ALogP 3.23, HBA 8, HBD 2, PSA 121.36, QED 0.45
Compound (SMILES): Cc1cccc(-c2nc(CNc3ccc(C#N)cc3)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: RZVZTOPSKVDMKI-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 409.45, ALogP 4.46, HBA 7, HBD 1, PSA 84.99, QED 0.52
Compound (SMILES): Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: WCYSDHAULCHXID-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.46, ALogP 3.68, HBA 7, HBD 2, PSA 104.29, QED 0.49
Compound (SMILES): Cc1cccc(-c2nc(C(N)=O)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: BKWOOFBHXIOCKD-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 322.32, ALogP 2.07, HBA 6, HBD 1, PSA 92.26, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(CNC(=O)NC(C)C)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: OXHFQTGEQYRLKA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 393.45, ALogP 3.18, HBA 6, HBD 2, PSA 90.3, QED 0.69
Compound (SMILES): Cc1cccc(-c2nc(CNC(=O)N3CCOCC3)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: KXCRYXCKBULSRK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 421.46, ALogP 2.51, HBA 7, HBD 1, PSA 90.74, QED 0.7
Compound (SMILES): Cc1cccc(-c2nc(CNC(=O)Nc3ccccc3)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: IVOFRIQQPQFOFO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 427.46, ALogP 4.29, HBA 6, HBD 2, PSA 90.3, QED 0.5
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)OCO3)c(-c2cccc(C)n2)n1
InChIKey: IUGGDGLFUYUNTK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 351.36, ALogP 3.15, HBA 7, HBD 0, PSA 75.47, QED 0.67
Compound (SMILES): Cc1cccc(-c2nc(CO)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: DSVUMPQOOYJBBX-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 309.33, ALogP 2.46, HBA 6, HBD 1, PSA 69.4, QED 0.8
Compound (SMILES): Cc1cccc(-c2nc(CN3C(=O)c4ccccc4C3=O)cn2-c2ccc3c(c2)OCO3)n1
InChIKey: PNZYHTLARWBTKK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFbeta-induced downstream transcriptional activation of ALK5 (unknown origin) expressed in CHO-HIR cells assessed as intracellular translocation of EGFP-Smad2 after 2 hrs by luciferase assay
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 438.44, ALogP 3.77, HBA 7, HBD 0, PSA 86.55, QED 0.45
Compound (SMILES): C[S+]([O-])c1ccc(C2=NC(c3ccncc3)=C(c3ccc(F)cc3)C2)cc1
InChIKey: SCJXLWXPQSIXOF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 671.43 nM (pChEMBL 6.170000076293945)
Descriptors: MW 376.46, ALogP 4.72, HBA 3, HBD 0, PSA 48.31, QED 0.62
Compound (SMILES): CSc1ccc(C2=NC(c3ccncc3)=C(c3ccc(F)cc3)C2)cc1
InChIKey: CYXDITGATVMCNR-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 360.46, ALogP 5.7, HBA 3, HBD 0, PSA 25.25, QED 0.56
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cc(Br)cc1Cl
InChIKey: WLGMWLLQCXPEEQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of purified mouse COX-2 assessed as inhibition of PGE2/PGD2 formation preincubated for 3 mins before arachidonic acid substrate addition measured after 30 seconds by LC-MS-MS method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 375.05, ALogP 5.13, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COC(=O)/C=C/C=C/C=C/C=C/C(=O)Nc1c(O)c2ccc(O)c(Cl)c2oc1=O
InChIKey: AUCZSKUYCFBOOE-VTXBTNDESA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli JMtacA/JMtacB DNA gyrase subunit A2B2 S83W mutant using relaxed pBR322 DNA as substrate incubated for 30 mins in presence of ATP by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 417.8, ALogP 3.19, HBA 7, HBD 3, PSA 126.07, QED 0.28
Compound (SMILES): O=C(CCCCCC(=O)Oc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O)NCC(=O)Nc1ccc(O)c(CO)c1
InChIKey: XGFYXCPZFCXLNG-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using relaxed pBR322 as substrate after 10 mins by decatenation assay
Measurement: IC50 = 78900 nM (pChEMBL 4.099999904632568)
Descriptors: MW 622.58, ALogP 3.09, HBA 12, HBD 8, PSA 236.09, QED 0.05
Compound (SMILES): N#C/C(=C1\CN2CCC1CC2)c1ccccc1
InChIKey: BUIDKUNZHWUHMI-PFONDFGASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 224.31, ALogP 2.69, HBA 2, HBD 0, PSA 27.03, QED 0.69
Compound (SMILES): c1ccc(C(=C2CN3CCC2CC3)c2ccccc2)cc1
InChIKey: HDKROIJMOQEIJT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.4, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(C[N+]23CCC(CC2)C(=C(c2ccccc2)c2ccccc2)C3)cc1
InChIKey: VZTZXAXVZOQWKG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine from human alpha4beta2 nAChR expressed in human SH-EP1 cell membranes after 2 hrs by liquid scintillation counting analysis
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 366.53, ALogP 5.93, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): Cn1cc(-c2nc(-c3c[nH]c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: WUJJTRQJWCRHDQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3 beta after 30 mins by fluorescence assay
Measurement: IC50 = 42180 nM (pChEMBL 4.380000114440918)
Descriptors: MW 348.41, ALogP 4.98, HBA 4, HBD 1, PSA 46.5, QED 0.49
Compound (SMILES): Cn1cc(-c2csc(-c3c[nH]c4ccccc34)n2)c2cccnc21
InChIKey: ZQQZYLUGLLIIFA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3 beta after 30 mins by fluorescence assay
Measurement: IC50 = 40180 nM (pChEMBL 4.400000095367432)
Descriptors: MW 330.42, ALogP 4.85, HBA 4, HBD 1, PSA 46.5, QED 0.5
Compound (SMILES): Cn1cc(-c2nc(-c3cn(C)c4ncccc34)cs2)c2cc(F)ccc21
InChIKey: RVXMCEYDYNUQQE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3 beta after 30 mins by fluorescence assay
Measurement: IC50 = 35680 nM (pChEMBL 4.449999809265137)
Descriptors: MW 362.43, ALogP 4.99, HBA 5, HBD 0, PSA 35.64, QED 0.44
Compound (SMILES): O=C(NCc1ccc(-c2ccccc2)cc1)c1cccc(=O)n1O
InChIKey: DDIJQZRWMIFTHG-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human recombinant MMP-12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2.AcOH as substrate preincubated for 30 mins prior to substrate addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 320.35, ALogP 2.68, HBA 4, HBD 2, PSA 71.33, QED 0.73
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1.Cl
InChIKey: YBJIEYPPSOBSKN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.44, ALogP 3.43, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): COc1cccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c1.Cl
InChIKey: NOUHDDIDRVMJBF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 341.44, ALogP 3.43, HBA 5, HBD 2, PSA 77.24, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccccc3F)sc2n1.Cl
InChIKey: KLJQAIZAWFXUQA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cccc(F)c3)sc2n1.Cl
InChIKey: VYJFNIDVRXLVNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3ccc(F)cc3)sc2n1.Cl
InChIKey: NTOYAAGZSSEFKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 329.4, ALogP 3.56, HBA 4, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cccc(F)c3F)sc2n1.Cl
InChIKey: ORVIPRCROLOTKB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 347.39, ALogP 3.7, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)ccc3F)sc2n1.Cl
InChIKey: IUTWGENIZVKIGM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 347.39, ALogP 3.7, HBA 4, HBD 2, PSA 68.01, QED 0.76
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)c(F)cc3F)sc2n1.Cl
InChIKey: GPJHQBLETSSRJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.38, ALogP 3.84, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCc3cc(F)cc(F)c3F)sc2n1.Cl
InChIKey: LAWHRSRSCBSVPX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.38, ALogP 3.84, HBA 4, HBD 2, PSA 68.01, QED 0.69
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1F.Cl
InChIKey: IEIWSLJICBCDNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 359.43, ALogP 3.57, HBA 5, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c(F)c1.Cl
InChIKey: QGKGWOPLCAIMOZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 3.57, HBA 5, HBD 2, PSA 77.24, QED 0.75
Compound (SMILES): COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)c(F)c1F.Cl
InChIKey: UCELXKATRNPADM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO Flp-In cells assessed as stimulation of acetylcholine-induced ERK1/2 phosphorylation incubated under green light condition by fluorescence assay
Measurement: EC50 = 239.88 nM (pChEMBL 6.619999885559082)
Descriptors: MW 377.42, ALogP 3.71, HBA 5, HBD 2, PSA 77.24, QED 0.73
Compound (SMILES): O=C(Cc1ccccc1)N1CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VRTJHLLEIUDQMQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 386.5, ALogP 3.83, HBA 4, HBD 0, PSA 49.33, QED 0.69
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)cc4-c4ccccc4)C3=O)CC2)n1
InChIKey: HZYNIQLSEROJQQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 444.58, ALogP 3.9, HBA 6, HBD 0, PSA 67.15, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4nn(C)nc4-c4ccccc4)C3=O)CC2)n1
InChIKey: WULGBJRECIPVCK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 445.57, ALogP 3.3, HBA 7, HBD 0, PSA 80.04, QED 0.61
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]nc4-c4ccccc4)C3=O)CC2)n1
InChIKey: ARTAPIITUFBDOM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 431.54, ALogP 3.29, HBA 6, HBD 1, PSA 90.9, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]cc4-c4ccccc4)C3=O)CC2)n1
InChIKey: OJNXCHMGWDYBOV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 430.56, ALogP 3.89, HBA 5, HBD 1, PSA 78.01, QED 0.68
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4n[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: DKTDTHNAAZHBNI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 404.52, ALogP 3.38, HBA 5, HBD 1, PSA 78.01, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ncccc45)C3=O)CC2)n1
InChIKey: PLQNUKMXMFKNRX-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 404.52, ALogP 3.38, HBA 5, HBD 1, PSA 78.01, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1
InChIKey: GKTSTVGKOKZFKP-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 0.166 nM (pChEMBL 9.779999732971191)
Descriptors: MW 433.56, ALogP 3.99, HBA 5, HBD 1, PSA 74.35, QED 0.67
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4cn(C)c5ccccc45)C3=O)CC2)n1
InChIKey: PVPZCYTVIMWDJE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.56, ALogP 3.99, HBA 5, HBD 0, PSA 54.26, QED 0.65
Compound (SMILES): COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PCMHOSYCWRRHTG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Mus musculus
UniProt: P58308
Assay: Antagonist activity at mouse OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 405.5, ALogP 3.38, HBA 5, HBD 1, PSA 74.35, QED 0.72
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: LPXWVADJMUAREE-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 403.53, ALogP 3.98, HBA 4, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): Cc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1
InChIKey: PJNFKBWIINHXIA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 389.5, ALogP 3.68, HBA 4, HBD 1, PSA 65.12, QED 0.74
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1ncccn1)CC2
InChIKey: WNAFZMXHGYEVGT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 375.48, ALogP 3.37, HBA 4, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnccn1)CC2
InChIKey: CCGWDYLPWSYNLM-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 375.48, ALogP 3.37, HBA 4, HBD 1, PSA 65.12, QED 0.76
Compound (SMILES): O=C1N(Cc2c[nH]c3ccccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: VPARAVFFNOQZEG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1N(Cc2cccc3[nH]ccc23)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: DCKAOKXRHCMSPN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 77.62 nM (pChEMBL 7.110000133514404)
Descriptors: MW 425.54, ALogP 4.52, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3nc4ccccc4o3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: UXTQDECOFADUAA-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 414.51, ALogP 4.86, HBA 4, HBD 1, PSA 65.37, QED 0.52
Compound (SMILES): Cc1cc(C)nc(N2CCC3(CCCC(=O)N3Cc3cccc4[nH]ccc34)CC2)n1
InChIKey: SIBWUCGEVHSYAT-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 0.8511 nM (pChEMBL 9.069999694824219)
Descriptors: MW 403.53, ALogP 4.13, HBA 4, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1cccc2[nH]ccc12
InChIKey: MPJDJGUFVOTTDY-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 0.4571 nM (pChEMBL 9.34000015258789)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1c[nH]c2ccccc12
InChIKey: OBJJCTFQGWCXGH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.54, ALogP 4.66, HBA 4, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)CCCC23CCN(c2cnc4ccccc4n2)CC3)c1
InChIKey: XOEYXHCZYQOOHV-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: FLIPR Assay : FLIPR assay using orexin receptor.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.55, ALogP 4.8, HBA 4, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): O=C1N(Cc2ccccc2)CCCC12CCN(c1cnc3ccccc3n1)CC2
InChIKey: GFXQGGGPTWXAKG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Radioligand Binding Assay : Radioligand binding assay using orexin receptor.
Measurement: Kd = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.5, ALogP 4.04, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): O=C1CCCC2(CCN(c3cnc4ccccc4n3)CC2)N1Cc1ccccc1
InChIKey: OYVQUEIDYQCADD-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2 receptor expressed in HEK cells assessed as inhibition of orexin A-induced Ca2+ accumulation after 1 hr by Fluo-4-AM staining-based FLIPR assay
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 386.5, ALogP 4.18, HBA 4, HBD 0, PSA 49.33, QED 0.68
Compound (SMILES): COc1cc2c(cc1C(C)NCc1ccccc1)C=CC(C)(C)O2
InChIKey: YYHBOUVNIMWRMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 323.44, ALogP 4.73, HBA 3, HBD 1, PSA 30.49, QED 0.86
Compound (SMILES): COc1cc2c(cc1C(C)NCCc1ccccc1)C=CC(C)(C)O2
InChIKey: QFZDZMGQABEGRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 337.46, ALogP 4.77, HBA 3, HBD 1, PSA 30.49, QED 0.82
Compound (SMILES): COc1cc2c(cc1C(C)NCCCc1ccccc1)C=CC(C)(C)O2
InChIKey: XGJMHBHRVKZMEX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 351.49, ALogP 5.16, HBA 3, HBD 1, PSA 30.49, QED 0.7
Compound (SMILES): COc1cc2c(cc1C(C)NCCCCc1ccccc1)C=CC(C)(C)O2
InChIKey: WAZVBMRNWDQKGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 365.52, ALogP 5.55, HBA 3, HBD 1, PSA 30.49, QED 0.62
Compound (SMILES): COc1ccc(CNC(C)c2cc3c(cc2OC)OC(C)(C)C=C3)cc1
InChIKey: GQIDGKAMQAXVJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 353.46, ALogP 4.74, HBA 4, HBD 1, PSA 39.72, QED 0.81
Compound (SMILES): COc1cc2c(cc1C(C)N[C@H](C)c1ccccc1)C=CC(C)(C)O2
InChIKey: WUOFAOLDOMTPHF-AAFJCEBUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 337.46, ALogP 5.29, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COc1cc2c(cc1C(C)N[C@@H](C)c1ccccc1)C=CC(C)(C)O2
InChIKey: WUOFAOLDOMTPHF-VYRBHSGPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 337.46, ALogP 5.29, HBA 3, HBD 1, PSA 30.49, QED 0.8
Compound (SMILES): COc1cc2c(cc1C(C)NC/C=C/c1ccccc1)C=CC(C)(C)O2
InChIKey: KPZRGYPPMJOGSH-DHZHZOJOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 349.47, ALogP 5.24, HBA 3, HBD 1, PSA 30.49, QED 0.77
Compound (SMILES): CCNC(C)c1cc2c(cc1OC)OC(C)(C)C=C2
InChIKey: XQFPFHVZDSXBPM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 261.37, ALogP 3.55, HBA 3, HBD 1, PSA 30.49, QED 0.9
Compound (SMILES): CCCCNC(C)c1cc2c(cc1OC)OC(C)(C)C=C2
InChIKey: BVARUCMUZAWQLP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 289.42, ALogP 4.33, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CCN(CC)CCCC(C)NC(C)c1cc2c(cc1OC)OC(C)(C)C=C2
InChIKey: FGINLUYCGMNEEW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 374.57, ALogP 5.04, HBA 4, HBD 1, PSA 33.73, QED 0.62
Compound (SMILES): COc1cc2c(cc1C(C)NCC1CCCCC1)C=CC(C)(C)O2
InChIKey: LWFWVRZBVMVNHA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 329.48, ALogP 5.11, HBA 3, HBD 1, PSA 30.49, QED 0.81
Compound (SMILES): COc1cc2c(cc1C(C)N1CCCC1)C=CC(C)(C)O2
InChIKey: KIKBEQTUAIDKPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 287.4, ALogP 4.04, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): COc1cc2c(cc1C(C)N(C)CCCc1ccccc1)C=CC(C)(C)O2
InChIKey: VPDDRYWFFSXXSV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 365.52, ALogP 5.51, HBA 3, HBD 0, PSA 21.7, QED 0.65
Compound (SMILES): COc1cc2c(cc1C(C)NCc1ccccc1)CCC(C)(C)O2
InChIKey: WSNHSMQHBQKNRY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 325.45, ALogP 4.65, HBA 3, HBD 1, PSA 30.49, QED 0.87