lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: XZHOYHKWBQJJRK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.47, ALogP 4.95, HBA 2, HBD 2, PSA 64.78, QED 0.52
Compound (SMILES): COCCNC(=O)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: ZJHBEPKAHOBAJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 360.42, ALogP 3.6, HBA 3, HBD 3, PSA 82.8, QED 0.46
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)nc1)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: PVOGDCKYSMHVGO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.45, ALogP 5.57, HBA 3, HBD 3, PSA 86.46, QED 0.32
Compound (SMILES): O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCCCC1
InChIKey: PWLBHXRORQLROL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 514.98, ALogP 6.48, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): COC1CCN(C(=O)c2ccc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)cc2)CC1
InChIKey: VMVVOKCTJMCBIB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 545.01, ALogP 6.1, HBA 5, HBD 1, PSA 57.7, QED 0.42
Compound (SMILES): O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(Cl)ccc2C(F)(F)F)CCN3)cc1)N1CCC(N2CCCC2)CC1
InChIKey: JVVGHVJDZJSKRA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 584.09, ALogP 6.55, HBA 5, HBD 1, PSA 51.71, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21
InChIKey: AHZCYZMNFBGXAC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.95, ALogP 4.66, HBA 6, HBD 2, PSA 56.32, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)ccn2)CC1
InChIKey: KPWGSBOUOGDCIQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK phosphorylation in human Karpas-299 cells by immunoblotting and ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 530.98, ALogP 4.92, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)ccc1Cl
InChIKey: XWDJOKMXZWOPKA-CCVNUDIWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 537.94, ALogP 4.65, HBA 10, HBD 3, PSA 138, QED 0.21
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1
InChIKey: MVHUREKCOUQQQP-WPWMEQJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 483.53, ALogP 5.01, HBA 9, HBD 3, PSA 128.77, QED 0.23
Compound (SMILES): O=C(C[n+]1ccccc1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1.[Cl-]
InChIKey: QQHLUPVCHHHATM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 366.83, ALogP 3.52, HBA 2, HBD 2, PSA 62.08, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3ccccc3)c2)cc1.[Cl-]
InChIKey: KGZWAWWCUPCBJM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 362.41, ALogP 2.87, HBA 3, HBD 2, PSA 71.31, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): CS(=O)(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)Cc1ccc(-c2cccs2)cc1
InChIKey: VKIMWBWCMDPKTM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 491.64, ALogP 5.21, HBA 5, HBD 2, PSA 92.5, QED 0.33
Compound (SMILES): CN(C)C(=O)N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)Cc1ccc(-c2cccs2)cc1
InChIKey: SZDCUZDOJROARP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 484.63, ALogP 5.93, HBA 4, HBD 2, PSA 78.67, QED 0.32
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(-c3cccs3)cc2)cc1
InChIKey: XCWSZAIIJPYQPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.6, ALogP 5.24, HBA 5, HBD 3, PSA 78.59, QED 0.3
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN(CCO)Cc2ccc(-c3ccccc3)cc2)cc1
InChIKey: VCUCMWCIDIOBTA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 451.57, ALogP 5.18, HBA 4, HBD 3, PSA 78.59, QED 0.31
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3O)cc(-c3cccc(C(=O)NCCN)c3)c2C#N)cc1
InChIKey: QYYSXFMVHCIZSK-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 507.55, ALogP 3.94, HBA 7, HBD 4, PSA 150.36, QED 0.28
Compound (SMILES): CC(C)(CN)NC(=O)c1cccc(-c2cc(-c3ccccc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: MPEIXSVTKKRSDV-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 495.54, ALogP 4.31, HBA 7, HBD 4, PSA 154.27, QED 0.3
Compound (SMILES): COc1ccccc1C(=O)Nc1nc(-c2ccccc2O)cc(-c2cccc(C(=O)NC(C)(C)CN)c2)c1C#N
InChIKey: BPMGVPIXHROSEM-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.6, ALogP 4.72, HBA 7, HBD 4, PSA 150.36, QED 0.25
Compound (SMILES): CCOC(=O)c1cc2cc(Nc3ncnc4cc(OCCCN(CC)CC)c(OC)cc34)ccc2s1
InChIKey: KHQLZJIASNWTGK-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.64, ALogP 5.88, HBA 9, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): CCOC(=O)c1cc2cc(Nc3ncnc4cc(OCCCN5CCC(C)CC5)c(OC)cc34)ccc2s1
InChIKey: PWNGBUXSARZEQM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 534.68, ALogP 6.27, HBA 9, HBD 1, PSA 85.81, QED 0.19
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: FCWHDHXYQDTTLM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 469.52, ALogP 4.5, HBA 5, HBD 1, PSA 69.9, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: BFDPPAOZSQEKNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.54, ALogP 4.8, HBA 5, HBD 1, PSA 69.9, QED 0.4
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AEASOOHOAHFNDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 503.96, ALogP 5.15, HBA 5, HBD 1, PSA 69.9, QED 0.37
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(=O)O1
InChIKey: ZSEPEQLKKMCFTM-JISXFWJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by pNPP hydrolase assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 458.68, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): O=C(NCc1cnccn1)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: JQMHWNNNZVWOJI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 394.44, ALogP 3.95, HBA 4, HBD 3, PSA 99.35, QED 0.42
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: CYJJVQQSLLCUJY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: JGUPOEKTLRXLNX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 396.45, ALogP 3.89, HBA 4, HBD 3, PSA 91.39, QED 0.42
Compound (SMILES): Cc1oncc1CNC(=O)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: PORGQOZMAGWCOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 397.44, ALogP 4.45, HBA 4, HBD 3, PSA 99.6, QED 0.41
Compound (SMILES): BrC1=NOC2CC3CNCC(C3)C12
InChIKey: NPBPYBADQAKDGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 245.12, ALogP 1.34, HBA 3, HBD 1, PSA 33.62, QED 0.7
Compound (SMILES): CN1OC2C3CNCC(C3)CC2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: AQGGRFSRGCVVKQ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 196.25, ALogP 0, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN1OC2CC3CNCC(C3)C2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: BCSZVJOWONLIIH-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 196.25, ALogP 0, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): BrC1=NOC2C3CCC(CC12)N3.O=C(O)/C=C/C(=O)O
InChIKey: XIODSYMYSTZWNW-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 231.09, ALogP 1.23, HBA 3, HBD 1, PSA 33.62, QED 0.68
Compound (SMILES): COC1=NOC2CC3CCC(N3)C12.O=C(O)/C=C/C(=O)O
InChIKey: KPYNLCHNOVJVDZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 182.22, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OCJWYBKRHNXUME-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of purified recombinant soluble rat CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 441.23, ALogP -2.34, HBA 11, HBD 7, PSA 243.34, QED 0.23
Compound (SMILES): C=CN(C=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: RLNWQVWXGJPQAO-HXUWFJFHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 478.59, ALogP 3.53, HBA 5, HBD 3, PSA 113.76, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(NC(=O)C[n+]3ccccc3)c2)cc1.[Cl-]
InChIKey: RMNACTCBZLMPSO-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.41, ALogP 3.17, HBA 2, HBD 2, PSA 62.08, QED 0.7
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)Nc2cccc(C(=O)Nc3ccc(Cl)cc3)c2)c1.[Cl-]
InChIKey: JZNXKVWNHPDFQQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 409.85, ALogP 2.62, HBA 3, HBD 3, PSA 105.17, QED 0.54
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3O)cc(-c3cccc(C(=O)NC(C)(C)CN)c3)c2C#N)cc1
InChIKey: JRVJIROLAKNYTG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 535.6, ALogP 4.72, HBA 7, HBD 4, PSA 150.36, QED 0.25
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: XGMFBMLUJMADSO-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 485.48, ALogP 4.26, HBA 7, HBD 4, PSA 154.27, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: PUDFGMVGMMFFOK-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 485.48, ALogP 3.67, HBA 7, HBD 4, PSA 154.27, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QTYAKJDRZNQLMN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 514.51, ALogP 4.4, HBA 7, HBD 1, PSA 113.04, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: AZKSHDVDPMYTQP-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.49, ALogP 3.45, HBA 4, HBD 0, PSA 44.68, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: MRFUGIMOJJXQAA-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 442.52, ALogP 3.84, HBA 4, HBD 0, PSA 44.68, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: ASYHLSFXMGIGIJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.52, ALogP 3.76, HBA 4, HBD 0, PSA 44.68, QED 0.44
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3cc(-c4ccccc4)[nH]n3)[nH]c2c1
InChIKey: PDTPLEGBMNANHU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 372.47, ALogP 4.95, HBA 2, HBD 2, PSA 64.78, QED 0.52
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: DDKMQUXLSUUYKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 410.48, ALogP 3.81, HBA 4, HBD 3, PSA 91.39, QED 0.4
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: UNSQAAWBZNDRBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 3.81, HBA 4, HBD 3, PSA 91.39, QED 0.4
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: GMHOHSUOFMIZEG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.5, ALogP 4.88, HBA 2, HBD 2, PSA 64.78, QED 0.5
Compound (SMILES): COC1=NOC2C3CCC(CC12)N3.O=C(O)/C=C/C(=O)O
InChIKey: KGAQMAKOVFURAV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 182.22, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.59
Compound (SMILES): CN1OC2CC3CCC(N3)C2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: ZVTWPGZLXRZQQL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 182.22, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CN1OC2C3CCC(CC2C1=O)N3.O=C(O)/C=C/C(=O)O
InChIKey: AIFSSPSTLSJLCA-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(=O)C1=CC[C@H]2CC[C@@H]1N2
InChIKey: DYSCFNKIZDWMSK-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of (+/-)-[3H]epibatidine from alpha4beta2 nAChR in rat cortical membrane
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 151.21, ALogP 1.03, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): C[C@H](NC(=O)c1cc(OCC(=O)NCCCCCN)cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccccc1
InChIKey: VRFDWCQNOBGUBX-QFIPXVFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 553.68, ALogP 3.71, HBA 7, HBD 3, PSA 136.82, QED 0.19
Compound (SMILES): COc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(N)=O)c3)c2)cc1.[Cl-]
InChIKey: KDMDQVQGYUESGH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.43, ALogP 1.97, HBA 4, HBD 3, PSA 114.4, QED 0.52
Compound (SMILES): NC(=O)c1ccc[n+](CC(=O)Nc2cccc(NC(=O)c3ccccc3)c2)c1.[Cl-]
InChIKey: UKOWARLJOVFGLA-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 375.41, ALogP 1.96, HBA 3, HBD 3, PSA 105.17, QED 0.57
Compound (SMILES): NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
InChIKey: CUHDHRMGDRLFLH-FLLFQEBCSA-N
Target: Uridine 5'-monophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P11172
Assay: Inhibition of human uridine 5'-monophosphate synthase after overnight incubation at room temperature by UV spectroscopy
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 339.2, ALogP -2.51, HBA 8, HBD 7, PSA 208.45, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NCCCC(=O)O
InChIKey: GUMHCHWXXZOMDM-ZZEHVWSGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 376.36, ALogP -2.6, HBA 8, HBD 7, PSA 185.65, QED 0.2
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NCCCCC(=O)O
InChIKey: CXSOIDXNSUJZHQ-HFTJKPBSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 390.39, ALogP -2.21, HBA 8, HBD 7, PSA 185.65, QED 0.19
Compound (SMILES): CC(C)(CN)CNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: FNXVBWFYIVIMIU-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 527.56, ALogP 4.69, HBA 7, HBD 4, PSA 154.27, QED 0.26
Compound (SMILES): Cc1c(-c2ccccc2O)nc(NC(=O)c2ccco2)c(C#N)c1-c1cccc(NC(=O)CCN)c1
InChIKey: GIEQJUHXNONDDG-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Displacement of [125I]metastin(40-54) from human GPR54 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 481.51, ALogP 4.43, HBA 7, HBD 4, PSA 154.27, QED 0.3
Compound (SMILES): CCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: CAVTXTZKYKUABF-DAWVFNFOSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase assessed as D-glucose release at pH 5 after 10 to 30 mins
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.53
Compound (SMILES): C=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: DJRPURFURDDUBK-DAWVFNFOSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase assessed as D-glucose release at pH 5 after 10 to 30 mins
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 215.29, ALogP -0.36, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccc(F)cc1
InChIKey: MCYIOUSRIOOVQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 347.43, ALogP 5.2, HBA 2, HBD 1, PSA 29.1, QED 0.81
Compound (SMILES): COc1ccc(C2C=C(c3ccccc3)NC3=C2C(=O)CC(C)(C)C3)cc1
InChIKey: WRPCQVYBANBKNV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 359.47, ALogP 5.07, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C1CCCC2=C1C(c1ccccc1)C=C(c1ccccc1)N2
InChIKey: ZUHRYNVZKHWIOW-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1D (SINGLE PROTEIN), Homo sapiens
UniProt: Q01668
Assay: Inhibition of human Cav1.3 channel in human SH-SY5Y cells assessed as 70 mM K+ induced calcium elevation compound treated 15 mins before stimulus by Fluo-4/AM assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 301.39, ALogP 4.42, HBA 2, HBD 1, PSA 29.1, QED 0.89
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: OYFQFOIPAFRVTF-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 456.54, ALogP 4.15, HBA 4, HBD 0, PSA 44.68, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: WVSYQNNSVJQPFI-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 670.72, ALogP 5.95, HBA 8, HBD 0, PSA 81.6, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: BSPGLVGRCJJLCO-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 684.75, ALogP 6.34, HBA 8, HBD 0, PSA 81.6, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: MLORTBXYHWZHPQ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's assay
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 698.77, ALogP 6.73, HBA 8, HBD 0, PSA 81.6, QED 0.12
Compound (SMILES): O=C(NCc1cnccn1)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: YKNMMDYAUIXHFP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 408.47, ALogP 3.87, HBA 4, HBD 3, PSA 99.35, QED 0.4
Compound (SMILES): CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: SCEMGYWHICGVBY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 330.39, ALogP 3.51, HBA 2, HBD 3, PSA 73.57, QED 0.54
Compound (SMILES): Cc1oncc1CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: HWWYLNDARXJWEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 411.47, ALogP 4.38, HBA 4, HBD 3, PSA 99.6, QED 0.39
Compound (SMILES): COc1ccc(CNCc2c(-c3n[nH]cc3-c3ccccc3)[nH]c3cc(C(=O)N(C)CC(C)C)ccc23)cc1
InChIKey: QTVSMFGUPOSIGZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 521.67, ALogP 6.25, HBA 4, HBD 3, PSA 86.04, QED 0.2
Compound (SMILES): COC(=O)[C@]12CN(C)C[C@](C(=O)OC)(C1=O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1
InChIKey: NXOACBKUEYYEQP-SGNKAXLRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 438.48, ALogP 1.04, HBA 9, HBD 0, PSA 101.93, QED 0.51
Compound (SMILES): C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1)c1ccc(F)cc1
InChIKey: XMAYUKKFZWBWNS-KHWNGSORSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 582.7, ALogP 3.14, HBA 6, HBD 5, PSA 136.63, QED 0.21
Compound (SMILES): O=C(NCc1ccccc1Cl)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: NPVHTCYEWLCYMF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 647.15, ALogP 4.63, HBA 8, HBD 2, PSA 118.97, QED 0.3
Compound (SMILES): Cc1ccc(CNC(=O)c2ccc(N3CC4CC(C3)c3cccc(=O)n3C4)c(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1
InChIKey: LNGUCJYTXJNRCT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 626.74, ALogP 4.28, HBA 8, HBD 2, PSA 118.97, QED 0.31
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: ZKQLNPCDRWEWRW-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 647.15, ALogP 4.63, HBA 8, HBD 2, PSA 118.97, QED 0.3
Compound (SMILES): O=C(NCc1ccccc1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: DVZBGODQVXXXFP-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 612.71, ALogP 3.97, HBA 8, HBD 2, PSA 118.97, QED 0.32
Compound (SMILES): O=C(NCc1ccc(F)cc1)c1ccc(N2CC3CC(C2)c2cccc(=O)n2C3)c(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1
InChIKey: CPAGKWRTCRNERV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 630.7, ALogP 4.11, HBA 8, HBD 2, PSA 118.97, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1.[Cl-]
InChIKey: KDZHIELFQFNBGB-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 493.59, ALogP 4.15, HBA 3, HBD 3, PSA 91.18, QED 0.31
Compound (SMILES): O=C(C[n+]1cccc(C(=O)NCCc2ccccc2)c1)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1.[Cl-]
InChIKey: YNNDEKLHBUZFCE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 514.01, ALogP 4.49, HBA 3, HBD 3, PSA 91.18, QED 0.29
Compound (SMILES): S=c1[nH]nc(-c2n[nH]c(=S)s2)s1
InChIKey: DAHNZAVSTBXUBS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 234.36, ALogP 2.38, HBA 6, HBD 2, PSA 57.36, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)O)C(=N)N
InChIKey: WMNMGPIQVYBPRB-ZZEHVWSGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 7120 nM (pChEMBL 5.150000095367432)
Descriptors: MW 418.4, ALogP -3, HBA 8, HBD 8, PSA 226.73, QED 0.13
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)N1CCNCC1)C(=N)N
InChIKey: WFADZALWQKQQCG-NYMASUJMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 486.53, ALogP -3.65, HBA 9, HBD 8, PSA 221.77, QED 0.11
Compound (SMILES): COc1cc(C(=O)OCCCCCCCOC(=O)c2ccc(O)c(OC)c2)ccc1O
InChIKey: LCXOWQVFSXNYSJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 expressed in baculovirus infected sf9 cells using fluor-de-Lys-SIRT1 as substrate by fluorescence method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.47, ALogP 4.08, HBA 8, HBD 2, PSA 111.52, QED 0.38
Compound (SMILES): O=C1CCCC2=C1C(c1ccc(F)cc1)C=C(c1ccccc1)N2
InChIKey: QHBGRMYEZCNCMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.38, ALogP 4.56, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): Cc1ccc(C2=CC(c3ccccc3)C3=C(CC(C)(C)CC3=O)N2)cc1
InChIKey: VLWOYPUWYSVAPC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 343.47, ALogP 5.37, HBA 2, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2c(CNCCCO)c(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: FEUNBCTYWCYVRM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 459.59, ALogP 4.43, HBA 4, HBD 4, PSA 97.04, QED 0.26
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2c(CO)c(-c3n[nH]cc3-c3ccccc3)[nH]c2c1
InChIKey: PNIPUKDEDVGZBF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.5, ALogP 4.45, HBA 3, HBD 3, PSA 85.01, QED 0.45
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2c(CN3CCOCC3)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: PBBQOYDVPXJBIN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 509.61, ALogP 3.64, HBA 6, HBD 3, PSA 103.86, QED 0.3
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2c(CNCc3ccc(F)cc3)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: KHTCGPGBJMRYTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 523.66, ALogP 6.31, HBA 3, HBD 3, PSA 76.81, QED 0.2
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-VQBGKWCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(C)c2)cc1
InChIKey: FTQCYFZKKZBBDO-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 489.66, ALogP 5.38, HBA 7, HBD 1, PSA 90.29, QED 0.39
Compound (SMILES): CCCc1cc(=O)oc2c(C)c(OCC(=O)NCC(=O)NCC(=O)O)ccc12
InChIKey: HSQBZWPTTASABT-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 390.39, ALogP 0.75, HBA 6, HBD 3, PSA 134.94, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(NC(=O)C[n+]3cccc(C(=O)NCCc4ccccc4)c3)c2)cc1.[Cl-]
InChIKey: LSYZMTSFSWGKKU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 493.59, ALogP 4.15, HBA 3, HBD 3, PSA 91.18, QED 0.31
Compound (SMILES): Nn1c(-c2ccc(O)cc2)n[nH]c1=S
InChIKey: UIOJHWGJJIFRAT-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 208.25, ALogP 1.03, HBA 5, HBD 3, PSA 79.86, QED 0.48
Compound (SMILES): S=c1[nH]nc(Cc2ccccc2)o1
InChIKey: ARGIBMBTIISQNH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 192.24, ALogP 2.32, HBA 3, HBD 1, PSA 41.82, QED 0.74
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)N1CCN(C)CC1)C(=N)N
InChIKey: CGRNTDKQFBWPNJ-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 500.55, ALogP -3.31, HBA 9, HBD 7, PSA 212.98, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)N1CCOCC1)C(=N)N
InChIKey: DTCQXQDEGOQCSO-NYMASUJMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 487.51, ALogP -3.22, HBA 9, HBD 7, PSA 218.97, QED 0.12
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N(CCCC(=O)N1CCCCC1)C(=N)N
InChIKey: WBZAMIZJRXWNQW-RMIBSVFLSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/WSN/1933(H1N1) neuraminidase
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 485.54, ALogP -2.07, HBA 8, HBD 7, PSA 209.74, QED 0.13
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccco1
InChIKey: OQONURQOIOFVTQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B assessed as p-nitrophenolate ion production pretreated for 10 mins measured after 30 mins
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 319.4, ALogP 4.65, HBA 3, HBD 1, PSA 42.24, QED 0.88
Compound (SMILES): CNC(=O)c1ccc2c(CNCc3ccncc3)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: MLDOWPAPDLNGPX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.55, ALogP 4.19, HBA 4, HBD 4, PSA 98.49, QED 0.28
Compound (SMILES): CNC(=O)c1ccc2c(CNCCCCO)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: UWCBGKAQBYPAMJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 50100 nM (pChEMBL 4.300000190734863)
Descriptors: MW 431.54, ALogP 3.37, HBA 4, HBD 5, PSA 105.83, QED 0.25
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2c(CO)c(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: HITNCCVTPYBLBH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of GST-tagged full length recombinant ITK after 2 hrs by IMAP assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 440.51, ALogP 3.3, HBA 5, HBD 4, PSA 111.62, QED 0.31
Compound (SMILES): CN(CCc1ccccc1)C(=O)[C@H]1C[C@@]23C=C[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: XTSYSSUSRFOCHS-ZZVPPEEFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.279 nM (pChEMBL 9.550000190734863)
Descriptors: MW 512.65, ALogP 3.44, HBA 5, HBD 2, PSA 73.24, QED 0.58
Compound (SMILES): O=C(NC[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CO1)c1ccccc1
InChIKey: YDMZTSLBJFINAW-MDVLPONGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 0.135 nM (pChEMBL 9.869999885559082)
Descriptors: MW 448.56, ALogP 2.62, HBA 5, HBD 3, PSA 82.03, QED 0.66
Compound (SMILES): NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GWIQBMQXSQTVNB-VNTMZGSJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 531.66, ALogP -0.16, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnc(C(F)(F)F)c2)cc1
InChIKey: WXMRLOMETWMOLL-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 543.63, ALogP 6.09, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cccn2)cc1
InChIKey: ALBUOUSMHVDYPH-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccc(C(F)(F)F)n2)cc1
InChIKey: WIECBDQRUBNGNS-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 543.63, ALogP 6.09, HBA 7, HBD 1, PSA 90.29, QED 0.31
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnnn2)cc1
InChIKey: YEYBCQMOQPDMCY-UHFFFAOYSA-N
Target: Angiotensin type II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q2XUH7
Assay: Displacement of [125I]angiotensin 2 from AT2 receptor in pig uterus membrane after 1.5 hrs by gamma counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 477.61, ALogP 3.86, HBA 9, HBD 1, PSA 116.07, QED 0.44
Compound (SMILES): CCN1CCCC1CNC(=O)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1
InChIKey: XOZVHZIYBBRVLC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 457, ALogP 3.97, HBA 5, HBD 2, PSA 70.13, QED 0.55
Compound (SMILES): CCCCCCc1nc2ccccc2c(=O)n1NC(O)c1c(O)c2cccc3c2n(c1=O)CCC3
InChIKey: UTSFQGZLZKBDOC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 474.56, ALogP 3.72, HBA 8, HBD 3, PSA 109.38, QED 0.27
Compound (SMILES): CCc1ccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCc2ccccc2)cc1
InChIKey: MHHYQOWWMHOOFC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 480.36, ALogP 4.53, HBA 3, HBD 3, PSA 81.67, QED 0.5
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C\c1cc(I)cc(I)c1O
InChIKey: CTNSPJSYKWQDLD-FMCGGJTJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 604.23, ALogP 2.87, HBA 5, HBD 2, PSA 68.17, QED 0.3
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): S=c1[nH]nc(-c2cccc3ccccc23)o1
InChIKey: QPQZHFCLUMQFBO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 228.28, ALogP 3.55, HBA 3, HBD 1, PSA 41.82, QED 0.65
Compound (SMILES): S=c1[nH]nc(-c2n[nH]c(=S)o2)o1
InChIKey: CINBCWHSFCVKNV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 202.22, ALogP 1.44, HBA 6, HBD 2, PSA 83.64, QED 0.68
Compound (SMILES): NNC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: LZMCSSDFZRJZIS-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 242.28, ALogP 1.87, HBA 3, HBD 2, PSA 64.35, QED 0.49