lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c(=O)c2c(nc(CCCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: WAXVCRABQNDHDB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 354.45, ALogP 2.59, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): CCn1c(CCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: BOUWXFNOJCPTDA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 312.37, ALogP 1.24, HBA 6, HBD 0, PSA 61.82, QED 0.73
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2C)n(CC)c1=O
InChIKey: BQXKDZUNKSTFJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 816 nM (pChEMBL 6.090000152587891)
Descriptors: MW 326.4, ALogP 1.72, HBA 6, HBD 0, PSA 61.82, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(CCc3ccccc3)n2CC)n(CC)c1=O
InChIKey: SNLLZIRPVDAGCU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 340.43, ALogP 2.2, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(COc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: KOLZSUIRHOBBEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 314.35, ALogP 1.03, HBA 7, HBD 0, PSA 71.05, QED 0.72
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2C)n(CC)c1=O
InChIKey: FGXCBFLLACDHJB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 874 nM (pChEMBL 6.059999942779541)
Descriptors: MW 328.37, ALogP 1.52, HBA 7, HBD 0, PSA 71.05, QED 0.71
Compound (SMILES): CCn1c(=O)c2c(nc(COc3ccccc3)n2CC)n(CC)c1=O
InChIKey: ODWDXVCOMQAWIP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from Adenosine A1 receptor in Sprague-Dawley rat whole brain membranes
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 342.4, ALogP 2, HBA 7, HBD 0, PSA 71.05, QED 0.69
Compound (SMILES): CC(O)CNCCNCc1ccc(-c2ccccc2F)o1
InChIKey: FSFMPKPGBRJSEG-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 1000000 nM (pChEMBL 3)
Descriptors: MW 292.35, ALogP 2.15, HBA 4, HBD 3, PSA 57.43, QED 0.65
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(O)cc3O)cs2)cc1
InChIKey: ODIPDNKSGGZOKP-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 327.41, ALogP 4.03, HBA 6, HBD 3, PSA 68.62, QED 0.67
Compound (SMILES): CC(=O)c1cccc(Nc2nc(-c3ccc(O)cc3O)cs2)c1
InChIKey: BSPURTJDKZTSBI-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 326.38, ALogP 4.17, HBA 6, HBD 3, PSA 82.45, QED 0.63
Compound (SMILES): CC(=O)N1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1
InChIKey: KGIUTIANTQIKIP-GXDHUFHOSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 700000 nM (pChEMBL 3.1500000953674316)
Descriptors: MW 331.4, ALogP 1.53, HBA 5, HBD 1, PSA 73.21, QED 0.79
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccc3O)cs2)cc1
InChIKey: SYHFCBUIKVOGBO-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.37, ALogP 4.27, HBA 5, HBD 2, PSA 54.38, QED 0.76
Compound (SMILES): Nc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1
InChIKey: RRIBPNBJIQVROP-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate by UV-Vis spectrophotometric analysis
Measurement: IC50 = 270000 nM (pChEMBL 3.569999933242798)
Descriptors: MW 336.25, ALogP 5.44, HBA 4, HBD 2, PSA 50.94, QED 0.63
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1NC1=C[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: CRGKQNDUHLRYGH-RQYVBDGISA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed by protein addition measured every 5 mins
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 807.75, ALogP -10.54, HBA 24, HBD 17, PSA 400.32, QED 0.09
Compound (SMILES): CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIKey: HAWINQMQXQMONI-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed by protein addition measured every 5 mins by Dixon plot analysis
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 969.89, ALogP -12.92, HBA 29, HBD 20, PSA 479.47, QED 0.07
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](C)[C@@H](N[C@H]4C=C(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIKey: CEVDATOXBXMRCL-SWAROHONSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase expressed in Pichia pastoris using amylase as substrate preincubated with substrate for 10 mins followed by protein addition measured every 5 mins by Dixon plot analysis
Measurement: Ki = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 1435.34
Compound (SMILES): CC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(C)C(NC4C=C(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O
InChIKey: KGUKUMIFPSRPEM-UHFFFAOYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Inhibition of human salivary alpha-amylase using GalG2CNP as substrate
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 948.92, ALogP -11.73, HBA 27, HBD 20, PSA 452.81, QED 0.07
Compound (SMILES): CC1OC(OC2C(CO)OC(OCC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChIKey: MBNITLCAVXHYER-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Inhibition of human pancreatic alpha-amylase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 969.89, ALogP -12.92, HBA 29, HBD 20, PSA 479.47, QED 0.07
Compound (SMILES): C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@H]3OC4(NC(=S)NC4=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: OXKMBIREFFULPS-QLSPSBGYSA-N
Target: Alpha-amylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DUB6
Assay: Non-competitive inhibition of human salivary alpha-amylase using GalG2CNP as substrate assessed as CNP liberation by Lineweaver-Burk plot analysis
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 729.71, ALogP -9.18, HBA 20, HBD 15, PSA 342.07, QED 0.08
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)c5c(O)cc(O)cc5C4)cc3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: GCRNQEGIWOCJHI-KITKYBHDSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1227.09
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2CO[C@@H](Oc3c(O)cc(C4=C(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O[C@@H]5O[C@H](COC(=O)/C=C/c6ccc(O)cc6)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)c5c(O)cc(O)cc5C4)cc3O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: HFLPEIGRXJDZGY-BPXGVSJSSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1211.09
Compound (SMILES): COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(c5cc(O)c(O[C@@H]6OC[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)c(O)c5)Cc5cc(O)cc(O)c5C4=O)O[C@@H](C)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: IDIWMCDHBXDAEC-BPQKETPESA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Homo sapiens
UniProt: P04746
Assay: Competitive inhibition of human pancreatic alpha-amylase by double reciprocal plot analysis
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1241.12
Compound (SMILES): Cc1ccc(-n2c(C)nnc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: RLBKKESCCPPBEJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 334.45, ALogP 2.41, HBA 5, HBD 1, PSA 76.88, QED 0.93
Compound (SMILES): COc1ccc(-c2cnn(C)n2)cc1S(=O)(=O)NC1CCCC1
InChIKey: UIADDOYRZLBMNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 1.71, HBA 6, HBD 1, PSA 86.11, QED 0.9
Compound (SMILES): Cc1ccc(-n2cnnc2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: IPWUVQALCTXCJC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 320.42, ALogP 2.11, HBA 5, HBD 1, PSA 76.88, QED 0.94
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: STLGPSMUKGKILR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 349.46, ALogP 2.92, HBA 4, HBD 2, PSA 84.08, QED 0.87
Compound (SMILES): COc1ccc(-c2ccnn2C)cc1S(=O)(=O)NC1CCCC1
InChIKey: JMXSMXFYKBDUAL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3 (D1) (unknown origin) incubated for 30 mins using histone H4 peptide (1-21) K5/8/12/16Ac-biotin by alpha screen assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 335.43, ALogP 2.32, HBA 5, HBD 1, PSA 73.22, QED 0.91
Compound (SMILES): O=C(CCCCCNC(=O)Cn1cnc2c(N3CCOCC3)nc(Nc3ccccc3)nc21)NO
InChIKey: RLMVEFXIYBNCAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482 amino acids) expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 482.55, ALogP 1.59, HBA 10, HBD 4, PSA 146.53, QED 0.18
Compound (SMILES): O=C(CCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
InChIKey: FWZYGJTYMHTDJZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482 amino acids) expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 488.55, ALogP 3.5, HBA 9, HBD 5, PSA 146.09, QED 0.12
Compound (SMILES): O=C(CCCCCCNC(=O)Cn1cnc2c(Nc3ccccc3)nc(Nc3ccccc3)nc21)NO
InChIKey: QCJWJZWCXOMETA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length human HDAC1 (1 to 482 amino acids) expressed in Baculovirus infected insect Sf9 cells incubated for 30 mins measured by fluorescence assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 502.58, ALogP 3.89, HBA 9, HBD 5, PSA 146.09, QED 0.11
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: BYONQPGKUFXDPQ-ATVHPVEESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 0.669 nM (pChEMBL 9.180000305175781)
Descriptors: MW 396.45, ALogP 3.29, HBA 4, HBD 5, PSA 123.32, QED 0.19
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2)NO
InChIKey: HGMBPYABKCFTMP-GDNBJRDFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 9.77 nM (pChEMBL 8.010000228881836)
Descriptors: MW 368.39, ALogP 2.51, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): Nc1ccccc1NC(=O)CCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: PMKNIAHGNJYPNY-RGEXLXHISA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 443.51, ALogP 4.23, HBA 4, HBD 5, PSA 129.11, QED 0.2
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccc2c(c1)/C(=C/c1ccc[nH]1)C(=O)N2
InChIKey: YBIREACTYDYGTB-PGMHBOJBSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 471.56, ALogP 5.01, HBA 4, HBD 5, PSA 129.11, QED 0.16
Compound (SMILES): CSCCCNC(=O)c1ccc2c(c1)/C(=C/c1[nH]c(C)cc1C)C(=O)N2
InChIKey: ABLAJTWOWSSMFU-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFRb (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.49, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): CSCCCNC(=O)c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)cc1C
InChIKey: VCJNXPLAUFQNOZ-WJDWOHSUSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRa (unknown origin)
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 369.49, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.54
Compound (SMILES): CC[N+](CC)(CCCCCn1c(C)cc(=O)n(CCCCC[N+](CC)(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].[Br-].[Br-]
InChIKey: KEYFTPUGOTWPLI-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE from human plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 680.89, ALogP 6.59, HBA 8, HBD 0, PSA 130.28, QED 0.05
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIKey: LIIDXMHNTHGIPD-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE from human plasma
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 706.93, ALogP 7.12, HBA 8, HBD 0, PSA 130.28, QED 0.14
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])Cc2ccc(cc2)C1.[Br-].[Br-]
InChIKey: BBUZKTHRTRGWLL-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE from human plasma
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 726.92, ALogP 7.26, HBA 8, HBD 0, PSA 130.28, QED 0.11
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIKey: GGWDQIWDSOCPKA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE from human plasma
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 887.14, ALogP 7.24, HBA 12, HBD 0, PSA 174.28, QED 0.1
Compound (SMILES): CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c3c(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)c(c(=O)n(c2=O)CCCCC1)C3.[Br-].[Br-]
InChIKey: UFGXPOPBJODKIB-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE from human plasma
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 899.15, ALogP 7.14, HBA 12, HBD 0, PSA 174.28, QED 0.1
Compound (SMILES): CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
InChIKey: ZXJJMJVADDJLMN-MZCHELMPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC substrate incubated for 30 mins by fluorescence assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 460.58, ALogP 1, HBA 5, HBD 5, PSA 136.63, QED 0.45
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: YSWFDTRXGWWOEH-ILEFDEQDSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in RG7777 cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.45, ALogP 6.22, HBA 4, HBD 3, PSA 104.06, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)([O-])O.[Na+]
InChIKey: XCUPLWPVEJCIBO-HMEPSURWSA-M
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in RG7777 cells assessed as inhibition of LPA-induced Ca2+ mobilization by FURA-2AM dye based fluorescence assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@@H](Br)P(=O)(O)O
InChIKey: HLVKVWDSLLFMSX-OALUTQOASA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX (unknown origin) assessed as inhibition of hydrolysis of fluoregenic lysoPC analogue FS-3
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)C[C@H](Br)P(=O)(O)O
InChIKey: HLVKVWDSLLFMSX-RBUKOAKNSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX (unknown origin) assessed as inhibition of hydrolysis of fluoregenic lysoPC analogue FS-3
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CC(Br)P(=O)(O)O
InChIKey: HLVKVWDSLLFMSX-OYKVQYDMSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Activation of TRPV-1 channel (unknown origin)
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.41, ALogP 5.66, HBA 4, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CC(c2ccccc2)c2ccccc2)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC1=O
InChIKey: BAHMPQOLSPZLJH-WGXSSYHUSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 103.8 nM (pChEMBL 6.980000019073486)
Descriptors: MW 1096.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](NC(=O)CC(c2ccccc2)(c2ccccc2)c2ccccc2)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC1=O
InChIKey: OSMLKSUJBBOFBE-RRXWZPBSSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 112.7 nM (pChEMBL 6.949999809265137)
Descriptors: MW 1172.52
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BAHMPQOLSPZLJH-GCXOEQSJSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 335.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1096.42
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)CSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UDJQXCHEJWFOLC-JQJTXJFLSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 268.8 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1053.39
Compound (SMILES): CC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(=O)NCCOCCOCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: QMRWMKALHNRBKN-SOIVYTASSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 164.5 nM (pChEMBL 6.78000020980835)
Descriptors: MW 1381.76
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(=O)NCCOCCOCCN)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WWGJHCIBBUJKEK-BYYYLUPESA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 92.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1324.71
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: NPUMRUKCASQQEV-BJOPPMHMSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1446.97
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(c2ccccc2)c2ccccc2)NC1=O
InChIKey: PQZIKKBCAGLHJL-XOUIDKNRSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1403.94
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)[C@@H]1CSCc2cccc(c2)CSC[C@H](NC(=O)CC(c2ccccc2)c2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PBBAATPHBVGGCF-OUVSMADYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1466.01
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(c1ccccc1)c1ccccc1
InChIKey: HORQTTVKVIGZSL-NDJFKKAKSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 1306.83
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(c1ccccc1)c1ccccc1
InChIKey: HORQTTVKVIGZSL-MTGICUICSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 458.3 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1306.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: GFWIUPQTKKGQNI-JVQZWYCMSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Agonist activity at GFP-fused human FPN transfected in HEK293 cells assessed as protein degradation after 24 hrs by flow cytometric analysis
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1192.43
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2)n1
InChIKey: ZOQXIQXMYCTBCZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 440.46, ALogP 3.31, HBA 7, HBD 1, PSA 122.04, QED 0.58
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2cccc(Cl)c2)n1
InChIKey: MERYQMODDXFXFU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 456.91, ALogP 3.82, HBA 7, HBD 1, PSA 122.04, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2)n1
InChIKey: YQYPWPZPMSLKMV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 456.91, ALogP 3.82, HBA 7, HBD 1, PSA 122.04, QED 0.56
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)cc2Cl)n1
InChIKey: NXPJMCZKVQXXEY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.36, ALogP 4.48, HBA 7, HBD 1, PSA 122.04, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIKey: SBNTZNWUKHODEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 491.36, ALogP 4.48, HBA 7, HBD 1, PSA 122.04, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2cc(Cl)cc(Cl)c2)n1
InChIKey: PPHAHKPPQCYWRQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 491.36, ALogP 4.48, HBA 7, HBD 1, PSA 122.04, QED 0.5
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(Br)cc2)n1
InChIKey: WCLJPRMSMYKSCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 501.36, ALogP 3.93, HBA 7, HBD 1, PSA 122.04, QED 0.51
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(C#N)cc2)n1
InChIKey: LFPUYQWXIHQGCT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 447.48, ALogP 3.04, HBA 8, HBD 1, PSA 145.83, QED 0.57
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc(C#N)cc2F)n1
InChIKey: GIIJUUJECBWQMM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 465.47, ALogP 3.18, HBA 8, HBD 1, PSA 145.83, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIKey: JQRFFTWUYJPIRJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 467.46, ALogP 3.08, HBA 9, HBD 1, PSA 165.18, QED 0.31
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1ccnc(S(=O)(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)n1
InChIKey: VBZNCCCGPNUSTO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51 assessed as inhibition of biotin-dUTP incorporation using poly (rA)/oligo(dT)16 as template/primer incubated for 40 mins
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 467.46, ALogP 3.08, HBA 9, HBD 1, PSA 165.18, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: SWEPJDMBAGWUOJ-UHFFFAOYSA-M
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human Prolyl oligopeptidase expressed in Escherichia coli expression system using (Z)-Gly-Pro-p-nitroanilide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by spectrophotometric analysis
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 412.47, ALogP 4.67, HBA 4, HBD 0, PSA 40.8, QED 0.46
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: XHJMCIALHJMEBB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 366.46, ALogP 2.48, HBA 7, HBD 1, PSA 85.81, QED 0.83
Compound (SMILES): COc1nc(N2CCSCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: UBTKKUCKSIXDJB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 354.48, ALogP 2.42, HBA 7, HBD 1, PSA 76.58, QED 0.87
Compound (SMILES): COc1nc(N2CCC(F)(F)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: UDMSEIUBTPBILD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.42, ALogP 3.1, HBA 6, HBD 1, PSA 76.58, QED 0.86
Compound (SMILES): COc1nc(N2CCCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: UNQVKADEIBFAEA-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 352.44, ALogP 2.1, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COc1nc(N2CCCCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: OUJIRFWVPYPTHO-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 336.44, ALogP 2.86, HBA 6, HBD 1, PSA 76.58, QED 0.89
Compound (SMILES): COc1nc(N2CC(F)(F)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: ADUWFEHREZRCTH-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 344.36, ALogP 2.32, HBA 6, HBD 1, PSA 76.58, QED 0.88
Compound (SMILES): COc1nc(N2CCOCC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: CSGXPNOGAZPVOX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 338.41, ALogP 1.71, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COCCN(C)c1nc(OC)c(NC(=O)CC(C)(C)C)c(OC)n1
InChIKey: RZADTOGEDSSOIX-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 340.42, ALogP 1.95, HBA 7, HBD 1, PSA 85.81, QED 0.77
Compound (SMILES): COc1nc(N2CCC(OC(C)C)CC2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: GGVSCRINGSNJFB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.52, ALogP 3.26, HBA 7, HBD 1, PSA 85.81, QED 0.76
Compound (SMILES): COc1nc(N2CC(OC)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: OTWSPUIKNJVKBF-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 961 nM (pChEMBL 6.019999980926514)
Descriptors: MW 338.41, ALogP 1.7, HBA 7, HBD 1, PSA 85.81, QED 0.84
Compound (SMILES): COc1nc(N2C[C@@H]3C[C@H]2CO3)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: PDEHAXXTSJZZTG-QWRGUYRKSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 1887 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.42, ALogP 1.85, HBA 7, HBD 1, PSA 85.81, QED 0.87
Compound (SMILES): COc1nc(N2CC3(COC3)C2)nc(OC)c1NC(=O)CC(C)(C)C
InChIKey: RCAHCEKSWSAUGK-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 9187 nM (pChEMBL 5.039999961853027)
Descriptors: MW 350.42, ALogP 1.71, HBA 7, HBD 1, PSA 85.81, QED 0.86
Compound (SMILES): COc1nc(N2CCC(OC)CC2)nc(OC)c1NC(=O)CCC1CCCC1
InChIKey: IZNGQGAQYXZWFD-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Activation of human Kv7.2/7.3 expressed in CHOK1 cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.5, ALogP 3.02, HBA 7, HBD 1, PSA 85.81, QED 0.73
Compound (SMILES): CN1CCN(C(=O)c2ccc3[nH]c4c(C(N)=O)ccc(-c5ccccc5F)c4c3c2)CC1
InChIKey: GBFQYGFQZOPXOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)c1
InChIKey: NWQDPJSDGXLPIQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)c1
InChIKey: ZRGXADNLAFVHCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)cc1
InChIKey: KZXLHVFHIAECKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: ZVFCREVCGFDCBE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin) using [histone H3 1 to 25 residues] and SAM substrate by scintillation proximity assay
Measurement: IC50 = 3190 nM (pChEMBL 5.5)
Descriptors: MW 539.68, ALogP 4.45, HBA 9, HBD 1, PSA 78.88, QED 0.35
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(N)=O)c3[nH]c4ccc(C(=O)N5CCN(C)CC5)cc4c23)cc1
InChIKey: KZTQBVZIINNIAU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4F)c23)CC1
InChIKey: SDVAHCXGDGYWFA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 430.48, ALogP 3.61, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): COc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1
InChIKey: LDTJXMZCPRCCMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1
InChIKey: WKVGZASONCJIPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): COc1ccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cc1
InChIKey: ADXDKPAOGDHPTK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cc1
InChIKey: SDZLFSIWZOBQPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.55, ALogP 3.43, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): Cc1ccccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: XQUPAQVKGYMMJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 426.52, ALogP 3.78, HBA 3, HBD 2, PSA 82.43, QED 0.52
Compound (SMILES): COc1ccccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: PMSMWCJKFOYWQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 442.52, ALogP 3.48, HBA 4, HBD 2, PSA 91.66, QED 0.51
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccccc4Cl)c23)CC1
InChIKey: YICBVOVZLQDBBM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(Cl)c4)c23)CC1
InChIKey: NIOSLIKRLDNTQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)c1
InChIKey: LWSOLXNGAJLGNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 469.55, ALogP 2.83, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(Cl)cc4)c23)CC1
InChIKey: JKHUENADKCGKQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 446.94, ALogP 4.13, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(C(C)(C)C)cc4)c23)CC1
InChIKey: MVZJUDQAWDVDPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 468.6, ALogP 4.77, HBA 3, HBD 2, PSA 82.43, QED 0.45
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(=O)N5CCN(C)CC5)ccc4c23)cc1
InChIKey: MXNYCTKTTHFJFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 469.55, ALogP 2.83, HBA 4, HBD 3, PSA 111.53, QED 0.43
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(Oc5ccccc5)cc4)c23)CC1
InChIKey: KSGQEFQJEHUQQJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 504.59, ALogP 5.27, HBA 4, HBD 2, PSA 91.66, QED 0.34
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4ccc(Cl)c(Cl)c4)c23)CC1
InChIKey: BBSHPCQHLGNIMC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 481.38, ALogP 4.78, HBA 3, HBD 2, PSA 82.43, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(Cl)c4Cl)c23)CC1
InChIKey: SNFKMGRMVKNSJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.38, ALogP 4.78, HBA 3, HBD 2, PSA 82.43, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)[nH]c2c(C(N)=O)ccc(-c4cccc(F)c4F)c23)CC1
InChIKey: KEYMEQBAAWPLDN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 448.47, ALogP 3.75, HBA 3, HBD 2, PSA 82.43, QED 0.5
Compound (SMILES): Cc1c(Cl)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: FSJKIVWKLNVUCK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 460.97, ALogP 4.44, HBA 3, HBD 2, PSA 82.43, QED 0.47
Compound (SMILES): Cc1c(N)cccc1-c1ccc(C(N)=O)c2[nH]c3cc(C(=O)N4CCN(C)CC4)ccc3c12
InChIKey: RAJHHUSDXNJNOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant BTK
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 441.54, ALogP 3.37, HBA 4, HBD 3, PSA 108.45, QED 0.42