lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2-c2cc3ccccc3cc21
InChIKey: IKLAEXJHOQNOLV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 410.43, ALogP 4.46, HBA 4, HBD 4, PSA 98.66, QED 0.39
Compound (SMILES): O=C(NC(=O)c1c(O)cccc1O)NC1c2ccccc2C2CCCCC21
InChIKey: UKHSLTFJOOHTDO-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 366.42, ALogP 3.57, HBA 4, HBD 4, PSA 98.66, QED 0.65
Compound (SMILES): O=C(NC(=O)c1ccccc1F)NC1c2ccccc2C2CCCCC21
InChIKey: TVGZSLJCOFSACN-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Inhibition of CypA (unknown origin) assessed as peptidyl-prolyl cis-trans isomerase activity using N-succinyl-Ala-Ala-Pro-Phe-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 352.41, ALogP 4.29, HBA 2, HBD 2, PSA 58.2, QED 0.85
Compound (SMILES): Cc1cc(C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)[C@@H](O)C#N)no1
InChIKey: QRFRUXNHPPRTQO-CAIZAGQASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 471.49, ALogP 0.75, HBA 7, HBD 4, PSA 157.35, QED 0.39
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3ccccn23)cc1
InChIKey: WOVXQOUTTUUVFV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.34, ALogP 2.25, HBA 4, HBD 4, PSA 91.23, QED 0.44
Compound (SMILES): N=C(N)Nc1ccc(CCNc2cnc3ccccn23)cc1
InChIKey: BIWPRVLOMSLUSN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 19390 nM (pChEMBL 4.710000038146973)
Descriptors: MW 294.36, ALogP 2.29, HBA 4, HBD 4, PSA 91.23, QED 0.43
Compound (SMILES): CCc1ccc(-c2nc3ccccn3c2NCc2ccc(NC(=N)N)cc2)cc1
InChIKey: XPUFTGUNIFZYDH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 63920 nM (pChEMBL 4.190000057220459)
Descriptors: MW 384.49, ALogP 4.48, HBA 4, HBD 4, PSA 91.23, QED 0.29
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(Cc3ccccc3)nc3ccccn23)cc1
InChIKey: CMCROOXECLBYDJ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 30250 nM (pChEMBL 4.519999980926514)
Descriptors: MW 370.46, ALogP 3.84, HBA 4, HBD 4, PSA 91.23, QED 0.31
Compound (SMILES): CCc1nc2ccccn2c1NCc1ccc(NC(=N)N)cc1
InChIKey: YMBFPLIKVZXPDG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 48470 nM (pChEMBL 4.320000171661377)
Descriptors: MW 308.39, ALogP 2.81, HBA 4, HBD 4, PSA 91.23, QED 0.43
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(CN)nc3ccccn23)cc1
InChIKey: VRCYMXFQAOAVFQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 309.38, ALogP 1.71, HBA 5, HBD 5, PSA 117.25, QED 0.36
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(Cc3cccc(Cl)c3)nc3ccccn23)cc1
InChIKey: PEDUQGMZBAJTFO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 18030 nM (pChEMBL 4.739999771118164)
Descriptors: MW 404.91, ALogP 4.5, HBA 4, HBD 4, PSA 91.23, QED 0.28
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3cc(Cl)cc(Cl)c3)nc3ccccn23)cc1
InChIKey: ZJZUWLBNXAALFI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 99160 nM (pChEMBL 4)
Descriptors: MW 425.32, ALogP 5.23, HBA 4, HBD 4, PSA 91.23, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1
InChIKey: VMFUOVBERWPJHN-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 30150 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.43, ALogP 3.92, HBA 4, HBD 4, PSA 91.23, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3cccc(F)c3)nc3ccccn23)cc1
InChIKey: VYOKBSQVFGFNED-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 374.42, ALogP 4.06, HBA 4, HBD 4, PSA 91.23, QED 0.31
Compound (SMILES): N=C(N)Nc1ccc(CCNc2c(-c3cccc(Cl)c3)nc3cnccn23)cc1
InChIKey: CRHJZEAOBNSJJU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 53780 nM (pChEMBL 4.269999980926514)
Descriptors: MW 405.89, ALogP 4.01, HBA 5, HBD 4, PSA 104.12, QED 0.29
Compound (SMILES): Cc1cccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc12
InChIKey: VEEFOEDPARCWAI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 27440 nM (pChEMBL 4.559999942779541)
Descriptors: MW 371.45, ALogP 3.62, HBA 5, HBD 4, PSA 104.12, QED 0.32
Compound (SMILES): COC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc2c1
InChIKey: PURIYKBGIHJMKZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 14950 nM (pChEMBL 4.829999923706055)
Descriptors: MW 415.46, ALogP 3.1, HBA 7, HBD 4, PSA 130.42, QED 0.22
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3cc(C(=O)O)ccn23)cc1
InChIKey: GGMHPWCSDNRWGO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 26850 nM (pChEMBL 4.570000171661377)
Descriptors: MW 401.43, ALogP 3.01, HBA 6, HBD 5, PSA 141.42, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)c(-c3cccnc3)nc2c1
InChIKey: UGMCKCGZFLSGLT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 456.55, ALogP 3.84, HBA 6, HBD 5, PSA 133.22, QED 0.15
Compound (SMILES): Cc1ccc2nc(-c3cccnc3)c(NCc3ccc(NC(=N)N)cc3)n2c1
InChIKey: DJKPYVPKWSSFLS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 23890 nM (pChEMBL 4.619999885559082)
Descriptors: MW 371.45, ALogP 3.62, HBA 5, HBD 4, PSA 104.12, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(F)cn23)cc1
InChIKey: OIHKIMTZEQNIFS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 57550 nM (pChEMBL 4.239999771118164)
Descriptors: MW 375.41, ALogP 3.45, HBA 5, HBD 4, PSA 104.12, QED 0.32
Compound (SMILES): CCCCNC(=O)c1ccc2nc(-c3cccnc3)c(NCc3ccc(NC(=N)N)cc3)n2c1
InChIKey: XUCQAFSOMFEJIH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 60840 nM (pChEMBL 4.21999979019165)
Descriptors: MW 456.55, ALogP 3.84, HBA 6, HBD 5, PSA 133.22, QED 0.15
Compound (SMILES): N=C(N)Nc1ccc(CNc2c(-c3cccnc3)nc3ccc(C(N)=O)cn23)cc1
InChIKey: BVBMONYWNUEOCI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 27260 nM (pChEMBL 4.559999942779541)
Descriptors: MW 400.45, ALogP 2.41, HBA 6, HBD 5, PSA 147.21, QED 0.25
Compound (SMILES): CCCCNC(=O)c1ccn2c(NCc3ccc(NC(=N)N)cc3)cnc2c1
InChIKey: BEACCZKINFJRSI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 379.47, ALogP 2.78, HBA 5, HBD 5, PSA 120.33, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NC4CC4)ccn23)cc1
InChIKey: QQKLFULKFHWILK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 363.43, ALogP 2.14, HBA 5, HBD 5, PSA 120.33, QED 0.34
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NCc4cccc(F)c4)ccn23)cc1
InChIKey: BAVFOOICDJSBIZ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 431.48, ALogP 3.32, HBA 5, HBD 5, PSA 120.33, QED 0.23
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NC4CCCC4)ccn23)cc1
InChIKey: OGOFDILOPZPRIW-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 391.48, ALogP 2.92, HBA 5, HBD 5, PSA 120.33, QED 0.33
Compound (SMILES): N=C(N)Nc1ccc(CNc2cnc3cc(C(=O)NCCO)ccn23)cc1
InChIKey: JCKXCPVNSZBUFV-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 367.41, ALogP 0.97, HBA 6, HBD 6, PSA 140.56, QED 0.27
Compound (SMILES): CN1CCN(CCNC(=O)c2ccn3c(NCc4ccc(NC(=N)N)cc4)cnc3c2)CC1
InChIKey: PIDVUWFEEVNNIO-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human uPA using pyro-Glu-Gly-Arg-pNA as substrate assessed as para-nitroaniline release from substrate measured for 5 mins by spectrophotometric assay
Measurement: IC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 449.56, ALogP 1.23, HBA 7, HBD 5, PSA 126.81, QED 0.26
Compound (SMILES): CC(C)[C@@H]1NC(=O)C[C@H](/C=C/c2ccccc2)OC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C)NC1=O
InChIKey: YCQYXHBWHHEYIM-DNSLKWDESA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 542.68, ALogP 1.94, HBA 6, HBD 4, PSA 142.7, QED 0.42
Compound (SMILES): CCC/C=C\c1ccccc1/C=C/C(=O)N[C@@H]1C(=O)N(C)/C(=C/c2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)O[C@@H]1C
InChIKey: BVVWVQZZLUNSNV-QMXPZCTJSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1037.18
Compound (SMILES): C[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)c2ccccc2NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQANXPFOPIEFAD-KZNIJNHCSA-N
Target: Accessory gene regulator protein A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0I7
Assay: Inhibition of agr-mediated quorum sensing in Staphylococcus aureus after 5 hrs by luminescence analysis
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 595.7, ALogP 2.55, HBA 5, HBD 3, PSA 127.92, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: GUNGLHVTYBPXSV-KIBLKLHPSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 11570 nM (pChEMBL 4.940000057220459)
Descriptors: MW 428.83, ALogP 4.72, HBA 6, HBD 3, PSA 91.3, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3)ncc2Cl)c1
InChIKey: YDLFWSMRIADRFF-XODNFHPESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 424.87, ALogP 4.97, HBA 6, HBD 3, PSA 91.3, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: ONZJVLAOVOQGTB-XKJRVUDJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 442.86, ALogP 5.11, HBA 6, HBD 3, PSA 91.3, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(N/N=C(\C)c3ccc(C)cc3)ncc2Cl)c1
InChIKey: ZOONTTAYNCWDMZ-RWPZCVJISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 420.9, ALogP 5.14, HBA 6, HBD 3, PSA 91.3, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccccc3F)ncc2Cl)c1
InChIKey: WAKJUVVCBMKQMA-OIYVWTTASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1
InChIKey: ADCPOYAOTABVFQ-TVHRLVRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 467.94, ALogP 4.52, HBA 7, HBD 3, PSA 94.54, QED 0.24
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3F)ncc2Cl)c1
InChIKey: KZHQKWMOZSKZCE-DXXCQSNFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 485.93, ALogP 4.65, HBA 7, HBD 3, PSA 94.54, QED 0.23
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3c[nH]c4ccccc34)ncc2Cl)c1
InChIKey: DKYMPVIRCOVXIQ-HKRAOGPISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 488.98, ALogP 4.86, HBA 7, HBD 4, PSA 110.33, QED 0.15
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(Nc2nc(N/N=C/c3cn(Cc4ccccc4)c4ccccc34)ncc2Cl)c1
InChIKey: JMURYEMKBCTGOW-RFIBRHTFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 579.11, ALogP 6.38, HBA 8, HBD 3, PSA 99.47, QED 0.1
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1
InChIKey: VNXHLXXQPIDCEK-MAQKOMCASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 481.96, ALogP 4.91, HBA 7, HBD 3, PSA 94.54, QED 0.23
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccc(F)cc1F
InChIKey: RDSWLPZCLDNNGF-GDOKVMMWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 499.95, ALogP 5.04, HBA 7, HBD 3, PSA 94.54, QED 0.22
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1ccccn1
InChIKey: DJNKMGAGSHHRKZ-LTXFQSEHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 464.96, ALogP 4.16, HBA 8, HBD 3, PSA 107.43, QED 0.25
Compound (SMILES): C/C(=N\Nc1ncc(Cl)c(Nc2cccc(NC(=O)/C=C/CN(C)C)c2)n1)c1cccnc1
InChIKey: AWHHCFVTKDJWJG-APXRIWSKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR T790M/L858R double mutant preincubated for 10 mins followed by FAM-labeled peptide/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 464.96, ALogP 4.16, HBA 8, HBD 3, PSA 107.43, QED 0.25
Compound (SMILES): COc1cc(I)c(CC(=O)N2C=CC(=O)CC2c2ccccc2)cc1OC
InChIKey: UPSMJUPPYQZRPY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 477.3, ALogP 3.91, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COc1cc(Br)c(CC(=O)N2C=CC(=O)CC2c2ccccc2)cc1OC
InChIKey: FQOROXQYOIEESQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 430.3, ALogP 4.07, HBA 4, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): COc1cc(Br)c(NC(=O)N2C=CC(=O)CC2c2ccccc2)cc1OC
InChIKey: FEZSKQOJEHFKSV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.29, ALogP 4.53, HBA 4, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1cc(C)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC
InChIKey: FJBMDYNMVYCUOP-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 384.41, ALogP 4.21, HBA 4, HBD 1, PSA 67.87, QED 0.86
Compound (SMILES): COc1cc(I)c(CC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC
InChIKey: UPSMJUPPYQZRPY-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 477.3, ALogP 3.91, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COc1cc(I)c(CC(=O)N2C=CC(=O)C[C@@H]2c2ccccc2)cc1OC
InChIKey: UPSMJUPPYQZRPY-GOSISDBHSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 477.3, ALogP 3.91, HBA 4, HBD 0, PSA 55.84, QED 0.61
Compound (SMILES): COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)c(Br)cc1Cl
InChIKey: HITPFNMFYXZYGA-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 435.7, ALogP 5.17, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc(NC(=O)N2C=CC(=O)C[C@@H]2c2ccccc2)c(Br)cc1Cl
InChIKey: HITPFNMFYXZYGA-QGZVFWFLSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 435.7, ALogP 5.17, HBA 3, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): O=C1C=CN(C(=O)Nc2cc(OCCO)c(Cl)cc2Br)[C@H](c2ccc(F)cc2)C1
InChIKey: FSFHOOPNMRFQQU-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.72, ALogP 4.67, HBA 4, HBD 2, PSA 78.87, QED 0.65
Compound (SMILES): COc1cc(Br)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC
InChIKey: GPPBDRUBCOWLIV-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.28, ALogP 4.67, HBA 4, HBD 1, PSA 67.87, QED 0.74
Compound (SMILES): COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1F
InChIKey: WBOASGWQIUWISC-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 437.24, ALogP 4.8, HBA 3, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): COc1cc(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)c(Br)cc1Cl
InChIKey: HPRXZHYBOUKHJS-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.7, ALogP 5.31, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)N1C=CC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: FJXDQYCSZQXKAO-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.85, ALogP 4.22, HBA 4, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): Cc1cc(Cl)c(OCCO)cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GGNOURYPUNZEOQ-HNNXBMFYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 418.85, ALogP 3.28, HBA 4, HBD 3, PSA 87.66, QED 0.67
Compound (SMILES): COc1cc(Br)c(NC(=O)C2=CNC(=O)C[C@H]2c2cccc(F)c2)cc1OC
InChIKey: IIOWXVRMSLPBEY-ZDUSSCGKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 449.28, ALogP 3.73, HBA 4, HBD 2, PSA 76.66, QED 0.73
Compound (SMILES): Cc1cc(F)c(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GKXJURJNRHYYSL-SFHVURJKSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 464.47, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): CN1C=C(C(=O)Nc2cc(-c3ccn[nH]c3=O)ccc2F)[C@H](c2ccc(F)cc2)CC1=O
InChIKey: WAXDJNORLXDSSS-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 436.42, ALogP 3.18, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): COC[C@H](O)Cn1c(=O)cnn(-c2ccc(C)c(NC(=O)C3=CN(C)C(=O)C[C@H]3c3ccc(F)cc3)c2)c1=O
InChIKey: AXCQGTYDWZDCCM-RTWAWAEBSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 537.55, ALogP 1.32, HBA 9, HBD 2, PSA 135.76, QED 0.44
Compound (SMILES): Cc1ccc(-n2ccccc2=O)cc1NC(=O)C1=CN(C)C(=O)N[C@H]1c1ccc(F)cc1
InChIKey: GGVPRFJRROOJEI-QFIPXVFZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.46, ALogP 3.5, HBA 4, HBD 2, PSA 83.44, QED 0.66
Compound (SMILES): COc1cc(C)c(C)c(NC(=O)C2=CNC(=O)C[C@H]2c2ccc(F)cc2)c1
InChIKey: ZUFHSOGBNSPKIK-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.41, ALogP 3.58, HBA 3, HBD 2, PSA 67.43, QED 0.87
Compound (SMILES): Cc1cc2cnn(CCO)c2cc1NC(=O)C1=CNC(=O)C[C@H]1c1ccc(F)cc1
InChIKey: GARXFKOAJYYJSB-KRWDZBQOSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in BzATP-stimulated human 1321N1 cells incubated for 20 mins followed by BzATP stimulation measured every 1 sec for 60 secs followed by 3 sec intervals for 4 mins by FLIPR Ca2+ assay in presence of ionomycin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 408.43, ALogP 2.6, HBA 5, HBD 3, PSA 96.25, QED 0.6
Compound (SMILES): Cc1ccc(-c2ccnn(C)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: YGBPQQRANAKAKZ-FQEVSTJZSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 446.48, ALogP 3.36, HBA 5, HBD 1, PSA 84.3, QED 0.67
Compound (SMILES): Cc1ccc(-c2ccn[nH]c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: RMQLDVIRJYJGGP-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.45, ALogP 3.35, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): Cc1ccc(-c2ccnn(CCO)c2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: HGEOVIQRQNEECN-NRFANRHFSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 476.51, ALogP 2.82, HBA 6, HBD 2, PSA 104.53, QED 0.57
Compound (SMILES): Cc1ccc(-n2ncccc2=O)cc1NC(=O)C1=CN(C)C(=O)C[C@H]1c1ccc(F)cc1
InChIKey: HQLMJECBRCXITN-IBGZPJMESA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in human whole blood assessed as inhibition of LPS-induced IL-1beta production incubated for 30 mins followed by ATP addition for 30 mins by ELISA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 432.46, ALogP 3.15, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): NCc1ccc2nc(-c3ccc(Cl)cc3)c3c(c2c1)N(Cc1ccccc1)CCC3
InChIKey: ISPDQWWSQPWZQY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 413.95, ALogP 5.97, HBA 3, HBD 1, PSA 42.15, QED 0.45
Compound (SMILES): NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCN3Cc2ccccc2)cc1
InChIKey: HXLMJVCDXJRRBY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 413.95, ALogP 5.97, HBA 3, HBD 1, PSA 42.15, QED 0.45
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCN3)cc1
InChIKey: MARKQEIVXJHMSE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.77, ALogP 4.39, HBA 3, HBD 1, PSA 48.71, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCN3)cc1
InChIKey: OJNCFYUXZFZWPX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 319.8, ALogP 4.78, HBA 3, HBD 1, PSA 48.71, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCCN3)cc1
InChIKey: KMKWCJNKYGPIFE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 333.82, ALogP 5.18, HBA 3, HBD 1, PSA 48.71, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2nc3cc(Cl)ccc3c3c2CCCN3)cc1
InChIKey: UEQQSUPEYPUIBA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 319.8, ALogP 4.78, HBA 3, HBD 1, PSA 48.71, QED 0.7
Compound (SMILES): NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCN3)cc1
InChIKey: WYWTTYYXMZXPHD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 309.8, ALogP 3.98, HBA 3, HBD 2, PSA 50.94, QED 0.75
Compound (SMILES): NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCN3)cc1
InChIKey: DYVNZBSKMJYRIE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 323.83, ALogP 4.37, HBA 3, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCCN3)cc1
InChIKey: PYNYUAVRLFUISX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.85, ALogP 4.76, HBA 3, HBD 2, PSA 50.94, QED 0.71
Compound (SMILES): NCc1ccc(-c2nc3cc(Cl)ccc3c3c2CCCN3)cc1
InChIKey: HFKRVZVGYAAJNR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 323.83, ALogP 4.37, HBA 3, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCO3)cc1
InChIKey: HTYRCONGVMKUQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 320.78, ALogP 4.75, HBA 3, HBD 0, PSA 45.91, QED 0.65
Compound (SMILES): NCc1ccc(-c2nc3ccc(Cl)cc3c3c2CCCO3)cc1
InChIKey: WLAWACJGWRQAIR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.81, ALogP 4.34, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): Clc1ccc2nc(-c3ccco3)c3c(c2c1)OCCC3
InChIKey: BFMQSUPGWMPWDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 285.73, ALogP 4.47, HBA 3, HBD 0, PSA 35.26, QED 0.66
Compound (SMILES): Clc1ccc2nc(-c3cccs3)c3c(c2c1)OCCC3
InChIKey: WAOUWXOFWOYILO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 9390 nM (pChEMBL 5.03000020980835)
Descriptors: MW 301.8, ALogP 4.94, HBA 3, HBD 0, PSA 22.12, QED 0.63
Compound (SMILES): Clc1ccc2nc(-c3cccs3)c(CCCN3CCCC3)cc2c1
InChIKey: NRUBDRRAPGNZES-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase pre-incubated for 20 mins before acetylthiocholine iodide substrate addition by spectrophotometry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 356.92, ALogP 5.65, HBA 3, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CCN1CCC[C@@H]1C(=O)NC12CC3CC(C)(CC(C1)c1ccccc13)C2
InChIKey: GOGBXMHYECRFIZ-CRXSXSLSSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 30 mins by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 4.19, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CCN1CCC[C@@H]1C(=O)NC12CC3CC(F)(CC(C1)c1ccccc13)C2
InChIKey: XMJPBNRILVCKGI-SZUSMBQYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes assessed as conversion of [3H]-cortisone to [3H]-cortisol after 30 mins by scintillation proximity assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.49, ALogP 3.89, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CC1=NN(c2cccc(C)c2)C(=O)C1
InChIKey: GWHZXIMAQAFUCP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.23, ALogP 2.11, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CC1=NN(c2ccc(C)cc2)C(=O)C1
InChIKey: IOQOLGUXWSBWHR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 188.23, ALogP 2.11, HBA 2, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CC1=NN(c2ccc3ccccc3c2)C(=O)C1
InChIKey: MPXVJKOGBNDSLG-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 224.26, ALogP 2.95, HBA 2, HBD 0, PSA 32.67, QED 0.73
Compound (SMILES): CCc1ccccc1N1N=C(C)CC1=O
InChIKey: HKFAMUCGCCUZMC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.26, ALogP 2.36, HBA 2, HBD 0, PSA 32.67, QED 0.72
Compound (SMILES): CC1=NN(c2cc(C)ccc2C)C(=O)C1
InChIKey: HYJKWZAGPAFYIP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.26, ALogP 2.42, HBA 2, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): CC1=NN(c2cc(F)ccc2C)C(=O)C1
InChIKey: MUQDLVGZWLXOBS-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.22, ALogP 2.25, HBA 2, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): CC1=NN(c2ccc(C)c(F)c2)C(=O)C1
InChIKey: YMIMQVHJJJCUHH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.22, ALogP 2.25, HBA 2, HBD 0, PSA 32.67, QED 0.69
Compound (SMILES): CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)C1
InChIKey: XOAVQFOOGPXSPI-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 242.2, ALogP 2.82, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): COc1cc(F)cc(N2N=C(C)CC2=O)c1
InChIKey: JRJKZMMVSKWYAU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of N-alpha-biotinyl-amyloid beta (1 to 42 residues) (unknown origin) oligomerization incubated for 1 hr by sandwich biotin-avidin assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.22, ALogP 1.95, HBA 3, HBD 0, PSA 41.9, QED 0.77
Compound (SMILES): COc1cccc(N2N=C(C)CC2=O)c1
InChIKey: UGUFALKCBVCZNF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 40 residues) (unknown origin) aggregation incubated for 72 hrs by Thioflavin T assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 204.23, ALogP 1.81, HBA 3, HBD 0, PSA 41.9, QED 0.74