lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=S)N/N=C1\CCSc2c(F)cc(Br)cc21
InChIKey: XEUXYJUFHONOKM-RIYZIHGNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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): Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIKey: LIVKYYWKRLWYIR-UKTHLTGXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 305.35, 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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\CCSc2c(OC(F)(F)F)cccc21
InChIKey: HDFQHGBWRKKQRH-FRKPEAEDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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(F)cc(F)cc21
InChIKey: LFGAUMMOXKEGKU-RIYZIHGNSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 0.58
Compound (SMILES): Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIKey: LKGIXZZBEOTOFW-UKTHLTGXSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 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: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B 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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 574.58, ALogP 5.66, HBA 10, HBD 6, PSA 173.98, QED 0.16
Compound (SMILES): COC(=O)[C@H](c1ccc(N=[N+]=[N-])c(I)c1)[C@H]1CCCCN1
InChIKey: TWLFJVAENFTGAE-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 400.22, ALogP 3.63, HBA 4, HBD 1, PSA 87.09, QED 0.28
Compound (SMILES): COC(=O)[C@H](c1ccc(N)c(I)c1)[C@H]1CCCCN1
InChIKey: VOLHNEGPSRUZLZ-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 374.22, ALogP 2.27, HBA 4, HBD 2, PSA 64.35, QED 0.48
Compound (SMILES): COC(=O)[C@H](c1ccc(N=[N+]=[N-])cc1)[C@H]1CCCCN1
InChIKey: PPUPWUDKXPTAMV-CHWSQXEVSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35,428 from human DAT expressed in mouse N2A cells after 15 mins by liquid scintillation counting
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 274.32, ALogP 3.03, HBA 4, HBD 1, PSA 87.09, QED 0.4
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@@H](C)O)c5)cnc(N)c34)cc2)c1
InChIKey: VKBFHTIUXUCYRQ-QGZVFWFLSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT
Measurement: Ki = 10 nM (pChEMBL 8)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7
Measurement: Ki = 0.1585 nM (pChEMBL 9.800000190734863)
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: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of CDC7
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
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: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
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: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated with enzyme for 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 650.21, ALogP 5.04, HBA 6, HBD 2, PSA 83.39, QED 0.15
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H]2COCCN2C(=O)[C@@H](Cc2ccc(O)c(I)c2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: LPOXWPIIMACJCX-WNRNVDISSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Displacement of [125I] echistatin from alphaVbeta3 integrin isolated from human placenta after 3 hrs by liquid scintillation counter
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 730.52, ALogP -2.91, HBA 9, HBD 9, PSA 265.37, QED 0.06
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: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B2 by HTS cAMP assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 2.3 nM (pChEMBL 8.640000343322754)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 2.1 nM (pChEMBL 8.680000305175781)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 200 nM (pChEMBL 6.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 18000 nM (pChEMBL 4.75)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 29 nM (pChEMBL 7.539999961853027)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 53 nM (pChEMBL 7.28000020980835)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 59 nM (pChEMBL 7.230000019073486)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 6.2 nM (pChEMBL 8.210000038146973)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 6.5 nM (pChEMBL 8.1899995803833)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 20 nM (pChEMBL 7.699999809265137)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 48 nM (pChEMBL 7.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 15 nM (pChEMBL 7.820000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 16 nM (pChEMBL 7.800000190734863)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 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 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 287.13
Compound (SMILES): CC(=O)OCc1c[nH]c(=O)nc1NCc1ccco1
InChIKey: WABVWASIXYGKNA-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 263.25, ALogP 1.04, HBA 6, HBD 2, PSA 97.22, QED 0.78
Compound (SMILES): O=Cc1c[nH]c(=O)nc1NCc1ccco1
InChIKey: YPBGRRUMBRVCQY-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 219.2, ALogP 0.79, HBA 5, HBD 2, PSA 87.99, QED 0.74
Compound (SMILES): O=C1N=C(NCc2ccco2)NCN1
InChIKey: BTIKIXQZBCJTQP-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 in human HeLa cell nuclear extract assessed as methylated substrate level by ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 194.19, ALogP 0, HBA 4, HBD 3, PSA 78.66, QED 0.62
Compound (SMILES): Cc1c[nH]c(=O)nc1NCc1ccco1
InChIKey: LGGQNGRSMCZCBX-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 205.22, ALogP 1.28, HBA 4, HBD 2, PSA 70.92, QED 0.79
Compound (SMILES): O=c1nc(NCc2ccccc2)cc[nH]1
InChIKey: LHOUXFCFCBCKPY-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 201.23, ALogP 1.38, HBA 3, HBD 2, PSA 57.78, QED 0.79
Compound (SMILES): Cc1ccc(CNc2cc[nH]c(=O)n2)cc1
InChIKey: VTSRUHRNVPTOOI-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 215.26, ALogP 1.69, HBA 3, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): CC(=O)OCc1c[nH]c(=O)nc1NCc1ccccc1
InChIKey: ATCVURGQEAFZHW-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 273.29, ALogP 1.45, HBA 5, HBD 2, PSA 84.08, QED 0.81
Compound (SMILES): O=c1nc(NCc2ccccc2)c(CS(=O)(=O)O)c[nH]1
InChIKey: SMOSQBWPIHHMMF-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 295.32, ALogP 0.77, HBA 5, HBD 3, PSA 112.15, QED 0.7
Compound (SMILES): O=Cc1c[nH]c(=O)nc1NCc1ccccc1
InChIKey: VZNPWFDQQFKSIO-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 229.24, ALogP 1.19, HBA 4, HBD 2, PSA 74.85, QED 0.77
Compound (SMILES): O=C1N=C(NCc2ccccc2)NCN1
InChIKey: ROFNQSYHISDRLZ-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 204.23, ALogP 0.4, HBA 3, HBD 3, PSA 65.52, QED 0.65
Compound (SMILES): Cc1c[nH]c(=O)nc1NCc1ccccc1
InChIKey: QBFUKKFEXBNTJX-UHFFFAOYSA-N
Target: Orphan methyltransferase M.SssI (SINGLE PROTEIN), Spiroplasma monobiae
UniProt: P15840
Assay: Competitive inhibition of Spiroplasma sp. MQ1 SssI methyltransferase using pUC18 as substrate measured for 10 mins by Dixon plot analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 215.26, ALogP 1.69, HBA 3, HBD 2, PSA 57.78, QED 0.82
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCC(=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: IAZUBEQHMIRIMS-ZJCHSKCTSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/FLV1000 cells assessed as increase in calcein-AM accumulation incubated for 10 mins by flow cytometry
Measurement: IC50 = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 700.71, ALogP 2.84, HBA 14, HBD 2, PSA 278.3, QED 0.08
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: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/FLV1000 cells assessed as increase in calcein-AM accumulation incubated for 10 mins by flow cytometry
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 728.76, ALogP 3.62, HBA 14, HBD 2, PSA 278.3, QED 0.07
Compound (SMILES): Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCCCCCCCCCCC(=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: PYUCBTJWHQJGQT-BQXGFVACSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human MCF7/FLV1000 cells assessed as increase in calcein-AM accumulation incubated for 10 mins by flow cytometry
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 756.82, ALogP 4.4, HBA 14, HBD 2, PSA 278.3, QED 0.06
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 A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
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 A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
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 A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
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 A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
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 A156T mutant expressed in Escherichia coli by time-resolved fluorescence analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
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 D168Y 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 = 0.14 nM (pChEMBL 9.850000381469727)
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: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells
Measurement: Ki = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 519.55, ALogP 5.03, HBA 6, HBD 1, PSA 93.11, QED 0.38
Compound (SMILES): O=C(O[C@H]1CC[C@H](c2cccc(F)c2F)Cc2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIKey: VUNYPRIWWJSQTR-SBUREZEXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-CGRP from CGRP receptor in human SK-N-MC cells
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 519.55, ALogP 5.03, HBA 6, HBD 1, PSA 93.11, QED 0.38
Compound (SMILES): Cl.NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JEPCRXIZYIZJQA-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 374.27, ALogP 5.02, HBA 4, HBD 1, PSA 53.07, QED 0.69
Compound (SMILES): CNC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1.Cl
InChIKey: ZDGJVKASQPXDJF-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 388.3, ALogP 5.28, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: DZFJCOBMNWBMOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 416.31, ALogP 5.2, HBA 4, HBD 1, PSA 56.15, QED 0.64
Compound (SMILES): CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1
InChIKey: XHVQNPUWDKXKRO-VCOJJVJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B using para-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.68, ALogP 4.61, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): CC(C)[C@@H]1[C@H](O)[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1
InChIKey: HOBVESLWRRPRSW-NBTAMOQGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B using para-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.68, ALogP 3.58, HBA 5, HBD 5, PSA 101.15, QED 0.42
Compound (SMILES): CC(C)[C@@H]1CC(=O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)C(C)(C)[C@@H](O)CC1
InChIKey: TXMNDMNAVIQEEQ-GJBPHGMYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B using para-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 456.67, ALogP 4.82, HBA 4, HBD 3, PSA 77.76, QED 0.56
Compound (SMILES): CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=C(C[C@@H]3O)[C@](C)(CO)[C@@H](O)CC1
InChIKey: NOVAZXBJXPYDOZ-LXMMOFSFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B using para-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 474.68, ALogP 3.59, HBA 5, HBD 5, PSA 101.15, QED 0.43
Compound (SMILES): CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)C1=CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O
InChIKey: QUGMJAYSRDUJID-WOSWGKDQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human recombinant PTP1B using para-nitrophenyl phosphate as substrate by spectrophotometric analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 458.68, ALogP 4.47, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: YJHCFDOTTLDFSM-CQJMVLFOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells coexpressing Kir2.3 after 30 mins by FluxOR based FLIPR assay
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 520.67, ALogP 2.42, HBA 4, HBD 2, PSA 98.82, QED 0.61
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: KZGZTOMXQSOTKE-SJSXQSQASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells coexpressing Kir2.3 after 30 mins by FluxOR based FLIPR assay
Measurement: IC50 > 23400 nM (pChEMBL 4.63100004196167)
Descriptors: MW 534.7, ALogP 2.81, HBA 4, HBD 2, PSA 98.82, QED 0.57
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: ZHRZJBVCMAGJJK-XGSSJENOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells coexpressing Kir2.3 after 30 mins by FluxOR based FLIPR assay
Measurement: IC50 > 22700 nM (pChEMBL 4.644000053405762)
Descriptors: MW 548.73, ALogP 3.2, HBA 4, HBD 2, PSA 98.82, QED 0.53
Compound (SMILES): CN(C(=O)CC[C@@H](c1ccccc1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: OOJIYTUNYKFPER-LJAQVGFWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 163.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 496.66, ALogP 6.55, HBA 5, HBD 1, PSA 71.16, QED 0.38
Compound (SMILES): CN(C(=O)OC[C@@H](c1ccccc1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: ORWSXJRMNOQQPS-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 498.63, ALogP 6.38, HBA 6, HBD 1, PSA 80.39, QED 0.41
Compound (SMILES): CN(C(=O)OC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: XFADZMKHUVUZNL-NDEPHWFRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 504.68, ALogP 6.59, HBA 6, HBD 1, PSA 80.39, QED 0.46
Compound (SMILES): NC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](COC(=O)NC1CCCCC1)C1CCCCC1
InChIKey: IKZSEJOAIHOBSC-MHZLTWQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 490.65, ALogP 6.25, HBA 6, HBD 2, PSA 89.18, QED 0.48
Compound (SMILES): CN(C(=O)OC[C@@H](C1CCCOC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: HHTALOQRPXAMIG-YQAGWJQESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 506.65, ALogP 5.44, HBA 7, HBD 1, PSA 89.62, QED 0.54
Compound (SMILES): CN(C(=O)CC[C@@H](C1CCCOC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: FSFHOHZRPUPLEH-WNWQKLGWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 504.68, ALogP 5.61, HBA 6, HBD 1, PSA 80.39, QED 0.51
Compound (SMILES): Cc1nc(CN(C(=O)OC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: NBDDNMFLLUDTIY-YTTGMZPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 1463 nM (pChEMBL 5.829999923706055)
Descriptors: MW 601.82, ALogP 7.93, HBA 8, HBD 1, PSA 93.28, QED 0.27
Compound (SMILES): Cc1nc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: XIQANYWLCOBFCT-XIFFEERXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 599.85, ALogP 8.1, HBA 7, HBD 1, PSA 84.05, QED 0.25
Compound (SMILES): Cc1nc(C(C)N(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: GLKLNERYMVOUTP-NCJJPXCVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 613.87, ALogP 8.66, HBA 7, HBD 1, PSA 84.05, QED 0.25
Compound (SMILES): Cc1nc(CCN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: RBBHEFMAJYTTHI-UMSFTDKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 613.87, ALogP 8.14, HBA 7, HBD 1, PSA 84.05, QED 0.24
Compound (SMILES): CC(C)c1nc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: VTXFZAQSBPURKC-UMSFTDKQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 627.9, ALogP 8.91, HBA 7, HBD 1, PSA 84.05, QED 0.23
Compound (SMILES): COCc1nc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cs1
InChIKey: IMDUBFJHSLNSIL-XIFFEERXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 629.87, ALogP 7.93, HBA 8, HBD 1, PSA 93.28, QED 0.22
Compound (SMILES): Cn1cc(CN(C(=O)CC[C@@H](C2CCCCC2)N2Cc3cc(Oc4ccccc4)ccc3N=C2N)C2CCCCC2)cn1
InChIKey: OMNJRDJYVSDTRG-XIFFEERXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 582.79, ALogP 7.06, HBA 7, HBD 1, PSA 88.98, QED 0.28
Compound (SMILES): NC1=Nc2ccc(Oc3ccccc3)cc2CN1[C@@H](CCC(=O)N(Cc1cn[nH]c1)C1CCCCC1)C1CCCCC1
InChIKey: VBHFMVGPXTYUIR-YTTGMZPUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 568.77, ALogP 7.05, HBA 6, HBD 2, PSA 99.84, QED 0.27
Compound (SMILES): Cc1[nH]ncc1CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCCCC1
InChIKey: YAUSWTKLGZTLTH-XIFFEERXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant beta-secretase 1
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 582.79, ALogP 7.36, HBA 6, HBD 2, PSA 99.84, QED 0.26
Compound (SMILES): CCC(=O)NC1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: XZBZPOIEJAJRKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of CP-55940-induced [35S]GTPgammaS binding incubated for 10 mins prior to CP-55940-challenge measured after 1 hr by beta counting
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 444.36, ALogP 5.83, HBA 4, HBD 1, PSA 56.15, QED 0.55