lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cc(OCc2cccc(Br)c2)ccc1O
InChIKey: FKIPCCAXEIPAQY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1cc(OCc2ccc(Br)cc2)ccc1O
InChIKey: WJKQZTXSEIYYFH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCc2cccc(Br)c2)cc1O
InChIKey: KWTLOPBWGVZIHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(Br)cc2)cc1O
InChIKey: OAXATZGCTRXLHW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 6260 nM (pChEMBL 5.199999809265137)
Descriptors: MW 321.17, ALogP 3.94, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): O=c1ccoc2cccc(OCc3ccc(Br)cc3)c12
InChIKey: DCTUFQYGQXNTDR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 331.17, ALogP 4.13, HBA 3, HBD 0, PSA 39.44, QED 0.72
Compound (SMILES): O=C1CC(O)Oc2ccc(OCc3cccc(Br)c3)cc21
InChIKey: IRFCHHBCICASSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 349.18, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): O=C1CC(O)Oc2cccc(OCc3ccc(Br)cc3)c21
InChIKey: OCLVHMIYIIEXHP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 349.18, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(F)cc21
InChIKey: TYYKJAASQGXIHN-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 255.34, ALogP 1.86, HBA 3, HBD 2, PSA 50.41, QED 0.59
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(Br)cc21
InChIKey: LKVHNQCLMDNZFP-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 316.25, ALogP 2.48, HBA 3, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCSc2cc(F)c(F)cc21
InChIKey: ZZBPBPQRJFCQGP-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 273.33, ALogP 2, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(F)cc(F)cc21
InChIKey: HFBAOOYRUHUXKJ-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 273.33, ALogP 2, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(Br)cc(F)cc21
InChIKey: KNSSHRJTGIFFNE-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.24, ALogP 2.62, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(F)cc(Br)cc21
InChIKey: XEUXYJUFHONOKM-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 334.24, ALogP 2.62, HBA 3, HBD 2, PSA 50.41, QED 0.61
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: LIVKYYWKRLWYIR-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 251.38, ALogP 2.03, HBA 3, HBD 2, PSA 50.41, QED 0.59
Compound (SMILES): CCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: JHVIBZTZYNZEKS-GXDHUFHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 265.41, ALogP 2.28, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CC(C)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: WWHCIKSRQOCSRG-RVDMUPIBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.43, ALogP 2.84, HBA 3, HBD 2, PSA 50.41, QED 0.65
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: SNTJOOKTGMOTHJ-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.38, ALogP 1.73, HBA 4, HBD 2, PSA 59.64, QED 0.63
Compound (SMILES): CSc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: TVRDAWWTRJJQRN-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.45, ALogP 2.44, HBA 4, HBD 2, PSA 50.41, QED 0.5
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(C(F)(F)F)cc21
InChIKey: OUZYJMYBSUWEAD-LZYBPNLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 305.35, ALogP 2.74, HBA 3, HBD 2, PSA 50.41, QED 0.62
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(OC(F)(F)F)cc21
InChIKey: UZGQQZSIWWFLJB-LZYBPNLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 321.35, ALogP 2.62, HBA 4, HBD 2, PSA 59.64, QED 0.65
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(OC(F)(F)F)cccc21
InChIKey: HDFQHGBWRKKQRH-FRKPEAEDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.35, ALogP 2.62, HBA 4, HBD 2, PSA 59.64, QED 0.65
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc(O)cc21
InChIKey: NVZXEUPHLYJKNF-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.35, ALogP 1.43, HBA 4, HBD 3, PSA 70.64, QED 0.52
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc([N+](=O)[O-])cc21
InChIKey: HLQINIDBYFCJAK-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 282.35, ALogP 1.63, HBA 5, HBD 2, PSA 93.55, QED 0.49
Compound (SMILES): NC(=S)NN=C1CCSc2ccc(N)cc21
InChIKey: IBWGUDNQLVVTFB-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.37, ALogP 1.3, HBA 4, HBD 3, PSA 76.43, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: VGHMWAAZEFCSNM-XNTDXEJSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.41, ALogP 1.68, HBA 4, HBD 3, PSA 79.51, QED 0.57
Compound (SMILES): NC(=S)N/N=C1\CCSc2ccc3ccccc3c21
InChIKey: OIQDTDZIZWPLBP-LFIBNONCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.41, ALogP 2.87, HBA 3, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(F)cc21
InChIKey: JRGIMDIEOQGBIS-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.34, ALogP 0.54, HBA 4, HBD 2, PSA 84.55, QED 0.45
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Cl)cc21
InChIKey: YNONGHQYODXZIK-MDWZMJQESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.8, ALogP 1.05, HBA 4, HBD 2, PSA 84.55, QED 0.6
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2cc(F)c(F)cc21
InChIKey: HVRHSRGHTHWREO-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 305.33, ALogP 0.68, HBA 4, HBD 2, PSA 84.55, QED 0.45
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(F)cc21
InChIKey: LFGAUMMOXKEGKU-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.33, ALogP 0.68, HBA 4, HBD 2, PSA 84.55, QED 0.45
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(F)cc21
InChIKey: NNIMNKQQFVECPY-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.24, ALogP 1.3, HBA 4, HBD 2, PSA 84.55, QED 0.44
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(Br)cc21
InChIKey: CWQIOAHSVSTEQK-RIYZIHGNSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 1117 nM (pChEMBL 5.949999809265137)
Descriptors: MW 366.24, ALogP 1.3, HBA 4, HBD 2, PSA 84.55, QED 0.58
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: LKGIXZZBEOTOFW-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 0.71, HBA 4, HBD 2, PSA 84.55, QED 0.59
Compound (SMILES): CCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: FHAPOTDLHYLYLF-GXDHUFHOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 6521 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.41, ALogP 0.96, HBA 4, HBD 2, PSA 84.55, QED 0.63
Compound (SMILES): CC(C)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: CWSZEIOCDFZMEQ-RVDMUPIBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.43, ALogP 1.52, HBA 4, HBD 2, PSA 84.55, QED 0.64
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: PIAPAMPQWBHYBG-UKTHLTGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 0.41, HBA 5, HBD 2, PSA 93.78, QED 0.61
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(C(F)(F)F)cc21
InChIKey: NVJNBEIYUZUTDT-LZYBPNLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 337.35, ALogP 1.42, HBA 4, HBD 2, PSA 84.55, QED 0.6
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(OC(F)(F)F)cc21
InChIKey: OMCOXXNCOZOYPR-LZYBPNLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 353.35, ALogP 1.3, HBA 5, HBD 2, PSA 93.78, QED 0.61
Compound (SMILES): NC(=S)NN=C1CCS(=O)(=O)c2ccc(O)cc21
InChIKey: PIJQMRSZGYFZCO-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 285.35, ALogP 0.11, HBA 5, HBD 3, PSA 104.78, QED 0.5
Compound (SMILES): NC(=S)N/N=C1\CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21
InChIKey: FOZJBGWEHJGAJD-XYOKQWHBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 314.35, ALogP 0.31, HBA 6, HBD 2, PSA 127.69, QED 0.46
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: WPPGBKDFVUHVFE-XNTDXEJSSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L using Z-R-R-AMC as substrate preincubated with compound for 5 mins measured after 20 mins by fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.4, ALogP 0.36, HBA 5, HBD 3, PSA 113.65, QED 0.53
Compound (SMILES): CCC[C@H]1Cc2cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)C[C@H](CCC)OC6=O)c(O)cc(O)c3c(O)c2C(=O)O1
InChIKey: WFWLAZBEASXXJJ-HOTGVXAUSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum Hall BoNT/A protease activity using Ac-SNKTRIDEANQRATKML-NH2 as substrate after 5 mins by RP-HPLC analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 574.58, ALogP 5.66, HBA 10, HBD 6, PSA 173.98, QED 0.16
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@@H](C)O)c5)cnc(N)c34)cc2)c1
InChIKey: VKBFHTIUXUCYRQ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 498.61, ALogP 5.74, HBA 7, HBD 4, PSA 118.09, QED 0.24
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: FUMCKNCUEAQHCV-XYPYZODXSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC2
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 343.82, ALogP 3.39, HBA 5, HBD 3, PSA 86.72, QED 0.63
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: XUFLBSMTYMFOQH-JOCQHMNTSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDC2
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.89, ALogP 3.96, HBA 5, HBD 2, PSA 69.73, QED 0.68
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1Cl
InChIKey: XHKSVLUVUFKWKF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 622.15, ALogP 6.93, HBA 9, HBD 2, PSA 96.68, QED 0.19
Compound (SMILES): COc1ccc(C/C(=N\O)C(=O)NCCc2cc(Br)c(OCCCN(C)C)c(Br)c2)cc1Br
InChIKey: RCOAHKXJTMBQLI-VFCFBJKWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse BuChE using butyrylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 650.21, ALogP 5.04, HBA 6, HBD 2, PSA 83.39, QED 0.15
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](O)C[C@H](O)C[C@@H](O)[C@@H]2O[C@H]2[C@@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C)O[C@H]2CC[C@H](O[C@@H]3CC[C@@H](OC(=O)[C@H](C)[C@@H](O)/C(C)=C/c4ccc5c(c4)C(=O)C=CC5=O)[C@H](C)O3)[C@H](C)O2)OC(=O)/C=C/[C@H](C)[C@@H](O)C[C@H](O)/C=C/CC[C@@H](C)[C@@H](O)[C@H](O)[C@@]2(O)O[C@@H](C1)C[C@@H](O)[C@@H]2O
InChIKey: OKYZPPPUAQTHME-QCSWNJHXSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3beta by KinaseGlo assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1447.71
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: LXEJMHRSZPBLRA-ZLUOBGJFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 202.02
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: LXEJMHRSZPBLRA-JKUQZMGJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 202.02
Compound (SMILES): C[C@H](N)C(=O)N1C[C@H](F)C[C@H]1B(O)O
InChIKey: DBOZUIVNRDURJJ-JKUQZMGJSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 204.01
Compound (SMILES): C[C@H](N)C(=O)N1CC(=O)C[C@H]1B(O)O
InChIKey: UJXXZBKYMMMTOG-NJGYIYPDSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 200
Compound (SMILES): C[C@H](N)C(=O)N1C[C@@H](Cl)C[C@H]1B(O)O
InChIKey: HPESIFUOBXUHNB-ZLUOBGJFSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 220.47
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: ZXZUNWVRSSPWJV-ACZMJKKPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 260.05
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: ZXZUNWVRSSPWJV-VQVTYTSYSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 260.05
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: OPGZDGQAZJNDIL-BIIVOSGPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 244.1
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: OPGZDGQAZJNDIL-GJMOJQLCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 244.1
Compound (SMILES): O=C([C@@H]1CCCN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: HKYQMUOQXBQKOO-FXQIFTODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 228.06
Compound (SMILES): O=C([C@@H]1CCCN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: HKYQMUOQXBQKOO-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 228.06
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-KVPKETBZSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@@H](O)CN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-NGJRWZKOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-XAMCCFCMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 244.06
Compound (SMILES): O=C([C@@H]1C[C@H](O)CN1)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: YQHVRHHVEWIRMK-YWIQKCBGSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 244.06
Compound (SMILES): N[C@@H](CCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O
InChIKey: TUHONCVWZIUJQF-CSMHCCOUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 274.08
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O
InChIKey: MPJMFYXQDLKORA-FXQIFTODSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of human DPP8 expressed in HEK293 cells using Ala-Pro-p-nitroanilide hydrochloride salt as substrate preincubated for 10 mins prior to addition of substrate measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 287.13
Compound (SMILES): O=C1N=C(NCc2ccco2)NCN1
InChIKey: BTIKIXQZBCJTQP-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Inhibition of Spiroplasma sp. MQ1 SssI methyltransferase-mediated DNA cytosine methylation using pUC18 as substrate and [3H]CH3-SAM measured up to 10 mins
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 194.19, ALogP 0, HBA 4, HBD 3, PSA 78.66, QED 0.62
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O
InChIKey: FDWJEINFFHQCPE-XOGRSFEHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human MDR1 expressed in Sf9 cell membranes assessed as reduction in [125I]-IAAP binding incubated for 20 mins under UV light irradiation and measured after 30 mins by densitometry based photo-affinity labeling assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 728.76, ALogP 3.62, HBA 14, HBD 2, PSA 278.3, QED 0.07
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCC/C=C/c1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: QTMQMPYQUFCQIC-GNOZHXPSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 775.97, ALogP 5.15, HBA 9, HBD 3, PSA 173.1, QED 0.32
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCCCc1nc3ccccc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LCAFUXRRYVUDAO-VHQFTEOWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 777.99, ALogP 5.07, HBA 9, HBD 3, PSA 173.1, QED 0.32
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)NC(=O)OCC(C)(C)CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: LKEIANAQOBMEEA-VYKJYLEMSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 808.01, ALogP 5.08, HBA 10, HBD 3, PSA 182.33, QED 0.3
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1CCC[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: FCSRQPLWGJGTGW-FZKOERNWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 793.98, ALogP 4.69, HBA 10, HBD 3, PSA 182.33, QED 0.33
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3cc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: YZEYKJWFONXNBD-MWZUOBOASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepacivirus C
UniProt: K7XJL6
Assay: Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 765.93, ALogP 3.91, HBA 10, HBD 3, PSA 182.33, QED 0.35
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1
InChIKey: OBMNJSNZOWALQB-NCQNOWPTSA-N
Target: NS3 protease (SINGLE PROTEIN), Hepatitis C virus subtype 1b
UniProt: Q0ZMF1
Assay: Inhibition of Hepatitis C virus genotype 1b NS3/4A protease A156V mutant assessed as substrate cleavage using Ac-C(Eu)DDMEEAbu(COO)ASK(QSY7)-amide as substrate incubated for 30 mins prior to substrate addition by time-resolved fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 766.92, ALogP 3.3, HBA 11, HBD 3, PSA 195.22, QED 0.35
Compound (SMILES): O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VUNYPRIWWJSQTR-UZUQRXQVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production
Measurement: IC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 519.55, ALogP 5.03, HBA 6, HBD 1, PSA 93.11, QED 0.38
Compound (SMILES): CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DZFJCOBMNWBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 416.31, ALogP 5.2, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: XZBZPOIEJAJRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 430.34, ALogP 5.59, HBA 4, HBD 1, PSA 56.15, QED 0.59
Compound (SMILES): CC(C)C(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CC(C)C(=O)N[C@@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): CC(C)C(=O)N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: HMFPHFXYIKOWAW-SFHVURJKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCCCC1
InChIKey: MPPJMMCYRBGWRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 484.43, ALogP 6.76, HBA 4, HBD 1, PSA 56.15, QED 0.45
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)C1CCOCC1
InChIKey: JUDPIHRJPJUBCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 486.4, ALogP 5.6, HBA 5, HBD 1, PSA 65.38, QED 0.52
Compound (SMILES): COCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: ZOEVPGZKQFUFNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 446.33, ALogP 4.82, HBA 5, HBD 1, PSA 65.38, QED 0.61
Compound (SMILES): CCOCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: AAAPQZDYNWUVQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 6540 nM (pChEMBL 5.179999828338623)
Descriptors: MW 460.36, ALogP 5.21, HBA 5, HBD 1, PSA 65.38, QED 0.55
Compound (SMILES): COC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: WITLAKUTNJGTNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 432.31, ALogP 5.42, HBA 5, HBD 1, PSA 65.38, QED 0.6
Compound (SMILES): CC(C)OC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DKQOAOQZQUBSIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A form human CB1 receptor expressed in HEK293 cells after 60 mins by beta counting
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 460.36, ALogP 6.19, HBA 5, HBD 1, PSA 65.38, QED 0.5
Compound (SMILES): CCNC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: LOEKJIKYSAMXPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 445.35, ALogP 5.38, HBA 4, HBD 2, PSA 68.18, QED 0.57
Compound (SMILES): N#CC1(C(=O)NC2CCCOc3c2nn(-c2ccccc2Cl)c3-c2ccc(Cl)cc2)CC1
InChIKey: HXCBWOVPCXIWGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 467.36, ALogP 5.48, HBA 5, HBD 1, PSA 79.94, QED 0.55
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccon1
InChIKey: XYZIABOZRNHKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccno1
InChIKey: XELUVDAHPJBHOS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 12100 nM (pChEMBL 4.920000076293945)
Descriptors: MW 469.33, ALogP 5.48, HBA 6, HBD 1, PSA 82.18, QED 0.43
Compound (SMILES): O=C(NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1cnon1
InChIKey: DCBLGKIQORLRGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.32, ALogP 4.87, HBA 7, HBD 1, PSA 95.07, QED 0.46
Compound (SMILES): CS(=O)(=O)CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DWOBQZTWQMDPBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 494.4, ALogP 4.22, HBA 6, HBD 1, PSA 90.29, QED 0.57
Compound (SMILES): CC(C)C(=O)N(C)C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: BAXLEFIQPNPUNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 458.39, ALogP 6.17, HBA 4, HBD 0, PSA 47.36, QED 0.47
Compound (SMILES): O=C1CCCN1C1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: FIICBAHGDUKACY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO-K1 cells after 60 mins by beta counting
Measurement: Ki = 75600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 442.35, ALogP 5.68, HBA 4, HBD 0, PSA 47.36, QED 0.52
Compound (SMILES): O=C(/C=C(\O)C(=O)O)NCCCc1cccc(Oc2ccccc2)c1
InChIKey: NIHDGMAZBSNBSA-LGMDPLHJSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 341.36, ALogP 3.05, HBA 4, HBD 3, PSA 95.86, QED 0.39
Compound (SMILES): CCCCCCOc1cccc(Cn2ccc(O)c(C(=O)O)c2=O)c1
InChIKey: IEFKPWNGVIDYEA-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus His6-tagged CrtM expressed in Escherichia coli BL21(DE3) using Farnesyl pyrophosphate as substrate incubated for 30 mins prior to substrate addition by continuous spectrophotometric assay
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 345.4, ALogP 3.26, HBA 5, HBD 2, PSA 88.76, QED 0.68
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: CXKWJJJVWDMSAG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2cccc(F)c2)cc1
InChIKey: LEBLJISYPUWAJY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 324.4, ALogP 3.51, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(I)cc2)cc1
InChIKey: KUWJZFVZZLSOHK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 432.3, ALogP 3.97, HBA 4, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(CO)cc2)cc1
InChIKey: BGRGANYQQMRQLM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 336.43, ALogP 2.86, HBA 5, HBD 1, PSA 63.6, QED 0.82
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(O)cc2)cc1
InChIKey: AHDPJKYOQXMDIX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 322.41, ALogP 3.07, HBA 5, HBD 1, PSA 63.6, QED 0.86
Compound (SMILES): CC(C)Oc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: GPZUWAHQDYJABE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 364.49, ALogP 4.16, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): COCOc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: STSMSPOAFPZOFC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Competitive inhibition of human MMP3 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 366.46, ALogP 3.35, HBA 6, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1
InChIKey: RMRUTHBBMQENKJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Competitive inhibition of human MMP9 using fluorogenic substrate by Dixon plot analysis
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 390.4, ALogP 4.27, HBA 5, HBD 0, PSA 52.6, QED 0.69
Compound (SMILES): CCOC(=O)Nc1ccc2nc(-c3c(Cl)cccc3Cl)[nH]c2c1
InChIKey: HYFAMJWKJODANN-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of DGAT2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.21, ALogP 5.11, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): COc1cc(C)c(-c2nc3ccc(C(=O)Nc4ccc(C)c(C)c4)cc3[nH]2)c(C)c1
InChIKey: LVRBILNLPMFKOJ-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in triglyceride synthesis after 2 hrs by LC/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 399.49, ALogP 5.72, HBA 3, HBD 2, PSA 67.01, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(OCC(=O)O)cc4C)[nH]c3c2)cc1C
InChIKey: SNTCIFKVANLNAU-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in triglyceride synthesis after 2 hrs by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 5.18, HBA 4, HBD 3, PSA 104.31, QED 0.38