lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccccn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: RAHYDCLHDREWBV-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 483.89, ALogP 2.07, HBA 9, HBD 2, PSA 118.29, QED 0.41
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](CN1CC(O)C1)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: BMGADORKBYLQMZ-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 501.88, ALogP 2.2, HBA 9, HBD 2, PSA 118.29, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cn1)[C@H](COCCO)Oc1ncnc2c1cnn2-c1c(F)cccc1Cl
InChIKey: LZYXXAWRBSUKEJ-INIZCTEOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 490.85, ALogP 2.54, HBA 9, HBD 2, PSA 124.28, QED 0.34
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CN2CC(O)C2)Oc2ncnc3c2cnn3-c2c(Cl)cccc2Cl)cn1
InChIKey: CWLOTRFEEPFEKP-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 515.36, ALogP 2.28, HBA 10, HBD 2, PSA 131.18, QED 0.38
Compound (SMILES): Cc1cnc(NC(=O)[C@H](CO[C@H](C)CO)Oc2ncnc3c2cnn3-c2c(Cl)cccc2C#N)cn1
InChIKey: KZZAQWDCTIJMOX-KDOFPFPSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiological analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 508.93, ALogP 2.22, HBA 11, HBD 2, PSA 160.96, QED 0.34
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCNC(C)=O)NC(C)=O)C(N)=O
InChIKey: ZLCLZWOSNMUIIO-VABKMULXSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of GST-tagged SIRT3 (unknown origin) by HPLC assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 585.77, ALogP -0.33, HBA 7, HBD 7, PSA 200.62, QED 0.07
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OC)cc23)cc1C.Cl
InChIKey: ARKKAKJYJHFYCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.55, ALogP 3.97, HBA 9, HBD 2, PSA 107.07, QED 0.47
Compound (SMILES): CCCOc1cc2ncnc(Nc3ccc(NC(=O)OCC)c(C)c3)c2cc1OC.Cl
InChIKey: VOODHRDZIOXCSY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 410.47, ALogP 5.05, HBA 7, HBD 2, PSA 94.6, QED 0.54
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(C)c3)ncnc2cc1OCCN(CC)CC.Cl
InChIKey: BHLHZHCDICUTIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.65, ALogP 6.15, HBA 8, HBD 2, PSA 97.84, QED 0.25
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN(CC)CC)c(OC)cc23)cc1Cl.Cl
InChIKey: LICASXPYSLRLEN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.99, ALogP 5.32, HBA 8, HBD 2, PSA 97.84, QED 0.37
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCCCC4)c(OC)cc23)cc1Cl.Cl
InChIKey: NMOCGENUQYIHLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500, ALogP 5.47, HBA 8, HBD 2, PSA 97.84, QED 0.4
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OCCN4CCOCC4)c(OC)cc23)cc1Cl.Cl
InChIKey: PROCDEIIZSPWTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 501.97, ALogP 4.31, HBA 9, HBD 2, PSA 107.07, QED 0.44
Compound (SMILES): CCCOc1cc2ncnc(Nc3ccc(NC(=O)OCC)c(Cl)c3)c2cc1OC.Cl
InChIKey: XMFFGHJGDSUECT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 430.89, ALogP 5.39, HBA 7, HBD 2, PSA 94.6, QED 0.49
Compound (SMILES): CCCCOc1cc2c(Nc3ccc(NC(=O)OCC)c(Cl)c3)ncnc2cc1OCCN(CC)CC.Cl
InChIKey: MOECBBSMSUGFSL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 530.07, ALogP 6.49, HBA 8, HBD 2, PSA 97.84, QED 0.23
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: VLNQHUYTYIZEQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.39, ALogP 3.96, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: YEPOIZRCFLPKEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 382.42, ALogP 4.35, HBA 7, HBD 2, PSA 94.6, QED 0.63
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1.Cl
InChIKey: LLYJVHLJSYZEQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 396.45, ALogP 4.74, HBA 7, HBD 2, PSA 94.6, QED 0.53
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: NKVGIKCFMDNHNC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): COC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C.Cl
InChIKey: IKSACVNALMFYFY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.39, ALogP 3.88, HBA 7, HBD 2, PSA 94.6, QED 0.71
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: KHPKLSGNUPYHLH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1C.Cl
InChIKey: PXYWYSGFFHAZFN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 382.42, ALogP 4.27, HBA 7, HBD 2, PSA 94.6, QED 0.66
Compound (SMILES): CCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: DIFSEMSDWPBNGJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 396.45, ALogP 4.66, HBA 7, HBD 2, PSA 94.6, QED 0.6
Compound (SMILES): CCCCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1C.Cl
InChIKey: VOQDFMRGLVMUCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 410.47, ALogP 5.05, HBA 7, HBD 2, PSA 94.6, QED 0.5
Compound (SMILES): COC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VHHIHJWGXHFIKV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): COC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: ZEPWYXDCUNYDCQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.81, ALogP 4.22, HBA 7, HBD 2, PSA 94.6, QED 0.68
Compound (SMILES): CCOC(=O)Nc1ccc(Nc2ncnc3cc(OC)c(OC)cc23)cc1Cl.Cl
InChIKey: VQXGWTFLNPIGLX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): CCOC(=O)Nc1cc(Nc2ncnc3cc(OC)c(OC)cc23)ccc1Cl.Cl
InChIKey: TWIZRDXQNOHTMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 402.84, ALogP 4.61, HBA 7, HBD 2, PSA 94.6, QED 0.62
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: HWAUYKQFORRSRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 612.22, ALogP 7.65, HBA 5, HBD 4, PSA 95.15, QED 0.12
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: YWCRCVGXXDJBEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 640.27, ALogP 8.43, HBA 5, HBD 4, PSA 95.15, QED 0.1
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BBJHCVZDXGBOFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 18.3 nM (pChEMBL 7.739999771118164)
Descriptors: MW 654.3, ALogP 8.82, HBA 5, HBD 4, PSA 95.15, QED 0.09
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: JMIFODWCSGNQNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 668.33, ALogP 9.21, HBA 5, HBD 4, PSA 95.15, QED 0.08
Compound (SMILES): Cc1cccc(Nc2ccccc2C(=O)NCCCCCC(=O)NCCCCCCCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)c1C
InChIKey: BXXHOABERBGUQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibition of Torpedo californica eel AChE using acetylthiocholine/DTNB as substrate preincubated for 10 mins followed by substrate addition measured every 30 secs for 30 mins by Ellmans method
Measurement: IC50 = 80.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 696.38, ALogP 9.99, HBA 5, HBD 4, PSA 95.15, QED 0.07
Compound (SMILES): CCCCCCCCCC(=O)OCC(=O)O
InChIKey: OEDYQXWQTVGDCG-UHFFFAOYSA-N
Target: Peptidyl-glycine alpha-amidating monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P19021
Assay: Competitive binding affinity to PAM extracted from human DMS53 cells using (R)-Tyr-(S)-ValGly as substrate after 2 hrs by HPLC analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 230.3, ALogP 2.75, HBA 3, HBD 1, PSA 63.6, QED 0.46
Compound (SMILES): NC(=O)c1cccc(-c2c(-c3ccccc3)oc(=O)c3c2nn2c(-c4ccccc4)ccnc32)c1
InChIKey: UOFLHEQJZGXBMJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D2 using cAMP substrate preincubated for 15 mins followed by substrate addition measured after 1 hr by luminescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.48, ALogP 4.94, HBA 6, HBD 1, PSA 103.49, QED 0.4
Compound (SMILES): CC(C)N1CCC(Oc2ccc(C3(C(N)=O)CCOCC3)cc2)CC1
InChIKey: HMPMHACJMYGXPE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-PF-05255650 from human recombinant histamine H3 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 346.47, ALogP 2.47, HBA 4, HBD 1, PSA 64.79, QED 0.89
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccc(F)cc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: XNCBIIULCUUSQD-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 561 nM (pChEMBL 6.25)
Descriptors: MW 335.29, ALogP -0.27, HBA 7, HBD 4, PSA 128.7, QED 0.61
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccc([N+](=O)[O-])c3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: VCACPDOUGRGMGJ-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 362.3, ALogP -0.5, HBA 9, HBD 4, PSA 171.84, QED 0.41
Compound (SMILES): O=C(O)c1cccc(-n2cc(C3=C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]3O)nn2)c1
InChIKey: CVIDBOLEBIAPKP-IOASZLSFSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 361.31, ALogP -0.71, HBA 8, HBD 5, PSA 166, QED 0.47
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3ccccc3O)nn2)[C@@H](O)[C@H](O)C1
InChIKey: CSQYQQQDOOBJDG-NFAWXSAZSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 333.3, ALogP -0.7, HBA 8, HBD 5, PSA 148.93, QED 0.49
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(-c3cccnc3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: KHTMEUNZXUIIKO-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 318.29, ALogP -1.01, HBA 8, HBD 4, PSA 141.59, QED 0.56
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3ccco3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: NYWTZVOKGDKDQA-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 321.29, ALogP -0.76, HBA 8, HBD 4, PSA 141.84, QED 0.58
Compound (SMILES): O=C(O)[C@]1(O)C=C(c2cn(Cc3cccs3)nn2)[C@@H](O)[C@H](O)C1
InChIKey: SELLXOCFSLUGHF-BZPMIXESSA-N
Target: 3-dehydroquinate dehydratase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: Q48255
Assay: Competitive reversible inhibition of Helicobacter pylori type 2 dehydroquinase expressed in Escherichia coli BL21 (DE3) cells assessed as enone-carboxylate chromophore of 3-dehydroshikimate formation using 3-dehydroquinate as substrate preincubated with enzyme for 3 mins prior to substrate addition by UV spectrophotometric assay
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.36, ALogP -0.29, HBA 8, HBD 4, PSA 128.7, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-SFHVURJKSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2
InChIKey: ROFMCPHQNWGXGE-GOSISDBHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 436.51, ALogP 3.22, HBA 6, HBD 2, PSA 88.71, QED 0.56
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 1275 nM (pChEMBL 5.889999866485596)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN1CCCC1)CO2
InChIKey: KJLWLVXGLALEPO-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 462.55, ALogP 3.75, HBA 6, HBD 2, PSA 88.71, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-GHTZIAJQSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-WIYYLYMNSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-RXVVDRJESA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1O[C@H]1CCN(C)C1)CO2
InChIKey: OZBHPAKTNOSDFP-NQIIRXRSSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 448.52, ALogP 3.36, HBA 6, HBD 2, PSA 88.71, QED 0.6
Compound (SMILES): COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIKey: YHIPVWFQESXDIE-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: Inhibition of MRCK-alpha (unknown origin) using LCB-AKRRRLSSLRA-NH2 as substrate after 75 mins by luminescence assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 423.47, ALogP 3.04, HBA 6, HBD 3, PSA 105.7, QED 0.48
Compound (SMILES): COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCCO)CO2
InChIKey: YHIPVWFQESXDIE-QGZVFWFLSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62868
Assay: Inhibition of ROCK2-mediated myosin light chain bis-phosphorylation in rat A7r5 cells after 1 hr by TO-PRO-3 iodide staining-based assay
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.47, ALogP 3.04, HBA 6, HBD 3, PSA 105.7, QED 0.48
Compound (SMILES): CCCn1ccc2c(NCCc3ccccc3)cccc2c1=O
InChIKey: ZOUPDMXBDCAHSJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of mGluR2 (unknown origin) by FLIPR assay
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 306.41, ALogP 4.07, HBA 3, HBD 1, PSA 34.03, QED 0.74
Compound (SMILES): COCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: BJIOETDXHXZDRQ-LEAFIULHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) using fluorescent substrate by fluorescence-based FRET assay
Measurement: IC50 = 1211 nM (pChEMBL 5.920000076293945)
Descriptors: MW 506.6, ALogP 3.27, HBA 7, HBD 3, PSA 127.01, QED 0.28
Compound (SMILES): COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OKHKINWJYOOKOF-GGXMVOPNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM10 (unknown origin) using fluorescent substrate by fluorescence-based FRET assay
Measurement: IC50 = 1199 nM (pChEMBL 5.920000076293945)
Descriptors: MW 520.63, ALogP 3.31, HBA 7, HBD 3, PSA 127.01, QED 0.26
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1F
InChIKey: SMRSZRSSKKXFOC-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Cl
InChIKey: MDRWHBKNJMNZNG-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1Br
InChIKey: PCICPQGMOUITDE-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1ccccc1I
InChIKey: CHAIXYFEVWTZNM-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(F)c1
InChIKey: VZNPOQRRWCKWSX-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(Cl)c1
InChIKey: JQJZOGBHOXUCIV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(Br)c1
InChIKey: YLAWDJOHCCPJTD-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1cccc(I)c1
InChIKey: CAHPXHQZHWTNBI-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 306.12, ALogP 2.65, HBA 2, HBD 2, PSA 37.3, QED 0.5
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(F)cc1
InChIKey: IBSBBUUSPOCCFV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 198.22, ALogP 2.18, HBA 2, HBD 2, PSA 37.3, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(Cl)cc1
InChIKey: VYZXSVKKNPHGGV-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 214.67, ALogP 2.7, HBA 2, HBD 2, PSA 37.3, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1ccc(Br)cc1
InChIKey: QXTGSYHLHVXDPD-YVMONPNESA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 259.12, ALogP 2.8, HBA 2, HBD 2, PSA 37.3, QED 0.63
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(F)c12
InChIKey: WXAVHVXEHUMWTD-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(Cl)c12
InChIKey: MBYBDGDGKFRRRC-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cccc(Br)c12
InChIKey: CTQACZBZDJBGLG-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(F)cc12
InChIKey: HWMQHECFXSVZGN-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(Cl)cc12
InChIKey: FZWOIWPKOTYUHS-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(Br)cc12
InChIKey: RLEKFRNXGFHPHZ-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2ccc(I)cc12
InChIKey: UIYCQDSQSXULQE-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(F)ccc12
InChIKey: WRHHYODNWSJABU-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(Cl)ccc12
InChIKey: MCOFTZPQEVXNLY-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(Br)ccc12
InChIKey: BTHAZQKLFQMXOX-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2cc(I)ccc12
InChIKey: QXCWYLQSLSZQDN-KMKOMSMNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(F)cccc12
InChIKey: PVCOGASVAVBZOY-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 237.25, ALogP 2.66, HBA 2, HBD 3, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(Cl)cccc12
InChIKey: FUEAHHCBLKDESS-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 253.71, ALogP 3.18, HBA 2, HBD 3, PSA 53.09, QED 0.57
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(Br)cccc12
InChIKey: CYFVQGCUFYOBRX-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 298.16, ALogP 3.29, HBA 2, HBD 3, PSA 53.09, QED 0.59
Compound (SMILES): O=C(O)/C(S)=C/c1c[nH]c2c(I)cccc12
InChIKey: GILNKFVWOCICBZ-WTKPLQERSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Sus scrofa
UniProt: P35750
Assay: Inhibition of Ca2+-dependent activation of porcine calpain-1 using H-K(FAM)-EVYGMMK(DABCYL)-OH as substrate by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 345.16, ALogP 3.13, HBA 2, HBD 3, PSA 53.09, QED 0.45
Compound (SMILES): CCCC/C(=N/NC(N)=[Se])c1ccc(Cl)c(Cl)c1
InChIKey: HGHZFBKBVIBIRK-WJDWOHSUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Non-competitive inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-AMC as substrate assessed as function of velocity after 30 mins
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 351.14
Compound (SMILES): CC(C)C[C@@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O
InChIKey: ZBKNPKITENESSB-YUMQZZPRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of ECE-1 in human NCO cells using Mca-Arg-Pro-Pro-GlyPhe-Ser-Ala-DpaOH as substrate after 45 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@H](CC(=O)N[C@@H](CO)C(=O)O)C(=O)O
InChIKey: ZBKNPKITENESSB-SFYZADRCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE-1 using Abz-Gly-p-nitro-Phe-Pro-OH as substrate preincubated for 10 mins followed by substrate addition measured after 17 hrs by spectrophotometric analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CC(C)C[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O
InChIKey: PBKZFAANHLYJOZ-YUMQZZPRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibition of ECE-1 in human NCO cells using Mca-Arg-Pro-Pro-GlyPhe-Ser-Ala-DpaOH as substrate after 45 mins by fluorescence assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 261.27, ALogP -0.31, HBA 4, HBD 4, PSA 123.93, QED 0.47
Compound (SMILES): CCCCCCCC[N+]1(C)CCCC1
InChIKey: JWPBORWCDZAHAU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 198.37, ALogP 3.59, HBA 0, HBD 0, PSA 0, QED 0.43
Compound (SMILES): CCCCCCCC[n+]1ccccc1.[Cl-]
InChIKey: OVIYAWWBKPWUOH-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 192.33, ALogP 3.33, HBA 0, HBD 0, PSA 3.88, QED 0.46
Compound (SMILES): CN(C)C(N(C)C)N(C)C.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: IINGWZXRTHGKBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 145.25, ALogP -0.05, HBA 3, HBD 0, PSA 9.72, QED 0.52
Compound (SMILES): CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=C([O-])C(F)(F)F
InChIKey: OEDJAKMCWJUAHH-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity using [32P]-radiolabeled full-length DNA as substrate after 1 hr by densitometric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 368.71, ALogP 8.51, HBA 0, HBD 0, PSA 0, QED 0.14
Compound (SMILES): CN(C)Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: YMWQVYNWUGXUMK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 274.35, ALogP 2.6, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): CCN(CC)Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: RCZCVIITBKZQEU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 302.4, ALogP 3.38, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CNC3CC3)cc12
InChIKey: WUIJOMASCIDKAR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 286.36, ALogP 2.79, HBA 6, HBD 2, PSA 76.97, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CNC3CCCCC3)cc12
InChIKey: IEJJEPFSVOJDJL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 328.44, ALogP 3.96, HBA 6, HBD 2, PSA 76.97, QED 0.76
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCC3)cc12
InChIKey: MPLWCHQDAAXUTI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 300.39, ALogP 3.13, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCCC4)sc3n2)o1
InChIKey: GWDOUYRHSUMZRB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 314.41, ALogP 3.44, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCCCC4)sc3n2)o1
InChIKey: FOJYUPBAOXSZNU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.44, ALogP 3.83, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCCCC3)cc12
InChIKey: SSJXHQWCBBLDCI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 328.44, ALogP 3.91, HBA 6, HBD 1, PSA 68.18, QED 0.79
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCOCC3)cc12
InChIKey: WKCYYQAUFYIEID-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 316.39, ALogP 2.37, HBA 7, HBD 1, PSA 77.41, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCOCC4)sc3n2)o1
InChIKey: JGUHMFYVPGNRJE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 330.41, ALogP 2.67, HBA 7, HBD 1, PSA 77.41, QED 0.8
Compound (SMILES): Cc1ccc(-c2nc(N)c3cc(CN4CCc5ccccc5C4)sc3n2)o1
InChIKey: JQPWKEHWBDMVSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 376.49, ALogP 4.4, HBA 6, HBD 1, PSA 68.18, QED 0.57
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CC=CCC3)cc12
InChIKey: DHPWIFQARXXGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.4, ALogP 3.3, HBA 6, HBD 1, PSA 68.18, QED 0.75
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)CC3)cc12
InChIKey: DQGINLYIRVGFBW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 332.4, ALogP 3.47, HBA 6, HBD 1, PSA 68.18, QED 0.8
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(F)(F)CC3)cc12
InChIKey: FQKBLTSUJQOBHC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 350.39, ALogP 3.76, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCCC(F)(F)C3)cc12
InChIKey: KYXCXHCFXDUHNI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 350.39, ALogP 3.76, HBA 6, HBD 1, PSA 68.18, QED 0.78
Compound (SMILES): C[C@@H]1CCC[C@H](C)N1Cc1cc2c(N)nc(-c3ccco3)nc2s1
InChIKey: PVOIMUIDWFQGQH-TXEJJXNPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 342.47, ALogP 4.3, HBA 6, HBD 1, PSA 68.18, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(O)CC3)cc12
InChIKey: KHGJAKBDYWCOCC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.41, ALogP 2.49, HBA 7, HBD 2, PSA 88.41, QED 0.77
Compound (SMILES): Nc1nc(-c2ccco2)nc2sc(CN3CCC(=O)CC3)cc12
InChIKey: LHLASRBBJLLXBC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor expressed in CHO-K1 cells preincubated for 15 mins before r-PIA addition measured after 5.5 to 6 hrs by beta-galactosidase reporter gene assay
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 328.4, ALogP 2.7, HBA 7, HBD 1, PSA 85.25, QED 0.8