lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(C(C)=O)c(OCc2ccc(COc3cc4occc4c(OC)c3C(C)=O)cc2)cc2occc12
InChIKey: VRUBZIYNJIZSSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 514.53, ALogP 6.76, HBA 8, HBD 0, PSA 97.34, QED 0.19
Compound (SMILES): CCCC[C@@H](C(O)C(=O)NO)[S+]([O-])c1ccccc1
InChIKey: AEGBDHPHKYWPSA-UHOVJUMYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 285.37, ALogP 1.22, HBA 4, HBD 3, PSA 92.62, QED 0.4
Compound (SMILES): CC12CCC(C(=O)O)=CC1=CCc1cc(Cl)ccc12
InChIKey: BWIBKWVUAHMKER-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Apparent inhibition constant towards human Steroid 5-alpha-reductase type I
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 274.75, ALogP 3.89, HBA 1, HBD 1, PSA 37.3, QED 0.84
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3nc(C(C)C)cs3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: JJMAVZZWGWFEMP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.76, ALogP 7.2, HBA 7, HBD 2, PSA 79.65, QED 0.39
Compound (SMILES): COc1c(/C(C)=N/N=C(\C)c2c(O)c(OC)c3occc3c2OC)c(O)c(OC)c2occc12
InChIKey: RAXANPLZQVTGNF-KOZSXFMUSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 468.46, ALogP 4.86, HBA 10, HBD 2, PSA 128.38, QED 0.29
Compound (SMILES): COc1c(C(=O)/C=C/c2ccccc2)c(O)cc2occc12
InChIKey: SPFCYLTZEFTMIM-BQYQJAHWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 294.31, ALogP 4.04, HBA 4, HBD 1, PSA 59.67, QED 0.58
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC1CC1)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: MWGVRZOEDWWHRG-FBNZDVNWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 602.18, ALogP 4.75, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCCC1)C(=O)O
InChIKey: CZISURJVGQTBNK-DDJHWDJXSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 634.62, ALogP 4.72, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCCCC1)C(=O)O
InChIKey: HCIDUUVZRHLCAT-NRUKRLKBSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 648.64, ALogP 5.11, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CC1Oc2cc(O)cc(O)c2N=C1c1ccc(O)cc1
InChIKey: LIEZHLXUCGSNOU-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 271.27, ALogP 2.71, HBA 5, HBD 3, PSA 82.28, QED 0.74
Compound (SMILES): CCC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: SLHKFUCYZXRECL-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 257.31, ALogP 1.13, HBA 4, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): CC1=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc2ccc(C(N)=O)cc2)N2C(=O)C(CC(C)C)(CC(C)C)C(=O)N2C1
InChIKey: BZPIZVOKDDPKBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 5.09 nM (pChEMBL 8.289999961853027)
Descriptors: MW 624.78, ALogP 1.62, HBA 7, HBD 4, PSA 185, QED 0.09
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCC1)C(=O)O
InChIKey: RXNODKWHGUPVTB-KXTRFFEISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 620.59, ALogP 4.33, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CCC)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: LWHISDQELYNTOL-GXVKRBOLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.17, ALogP 4.75, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): C=CCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: BQRZRKOEVGKWNZ-GXVKRBOLSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 632.6, ALogP 4.49, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1CCCCC1C)C(=O)O
InChIKey: PXCNPSJBSPCTDV-PGDDWDSGSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 634.62, ALogP 4.72, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CCCC)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: VPODUSBOCNZAFZ-XAWXLUDDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 604.19, ALogP 5.14, HBA 4, HBD 5, PSA 143.63, QED 0.2
Compound (SMILES): O=C(CC(c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)NO
InChIKey: WNJIUSSQZBGXRU-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 349.36, ALogP 1.83, HBA 6, HBD 2, PSA 101.93, QED 0.63
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C1CCCC1)C(=O)O
InChIKey: ZYABEFSJBSSQOX-XBCXBMGTSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 616.2, ALogP 5.14, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CN(CC1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1)C(=O)c1ccc(C(=N)N)cc1
InChIKey: NSLUHWXUTUGYAI-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 511.67, ALogP 4.69, HBA 3, HBD 3, PSA 102.52, QED 0.29
Compound (SMILES): COC(=O)C(C(=O)N1CCN(C(=O)NCCC(c2ccccc2)c2ccccc2)CC1)c1ccc(NC(=N)N)cc1
InChIKey: KPMHCXVNLMHBSS-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 556.67, ALogP 3.32, HBA 5, HBD 4, PSA 140.85, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HBEQJXJDACRCMM-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.63, ALogP 3.73, HBA 3, HBD 4, PSA 114.55, QED 0.28
Compound (SMILES): CC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LBUVQMLHJOQGMT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 255.27, ALogP 3, HBA 4, HBD 2, PSA 62.05, QED 0.82
Compound (SMILES): CCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: FPIUXIZJGYSEDC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.88
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ncsc3C)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: FZVSEIOEFSDZOA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 489.7, ALogP 6.39, HBA 7, HBD 2, PSA 79.65, QED 0.47
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)CC)C(=O)O
InChIKey: NVFSIRGENKPESO-VVNJIHAVSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(NC(=O)N1[C@H](C)CCC[C@@H]1C)C(C)C)C(=O)O
InChIKey: MJDJSBBTKHWARA-JIJGDNSHSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 590.17, ALogP 4.61, HBA 4, HBD 5, PSA 143.63, QED 0.25
Compound (SMILES): N=C(N)Nc1ccc(C(CC(=O)NCCc2ccccc2)C(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RYSAYCNEDQNKQK-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 659.84, ALogP 4.9, HBA 4, HBD 5, PSA 143.65, QED 0.1
Compound (SMILES): N=C(N)Nc1ccc(CC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: DWPQXGNSQVSWNH-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 498.63, ALogP 3.61, HBA 3, HBD 4, PSA 114.55, QED 0.28
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCCC3c4ccccc4-c4ccccc43)CC2)cc1
InChIKey: GQOYJFMZUCEYBH-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.63, ALogP 3.73, HBA 3, HBD 5, PSA 126.58, QED 0.26
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NC3CCC(c4ccccc4)(c4ccccc4)CC3)CC2)cc1
InChIKey: NLORZRJDENYJNB-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 553.71, ALogP 4.46, HBA 3, HBD 5, PSA 126.58, QED 0.23
Compound (SMILES): Oc1ccc(C2=Nc3c(O)cc(O)cc3OC2)cc1
InChIKey: VQDBCOBHKZQZJK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 257.24, ALogP 2.32, HBA 5, HBD 3, PSA 82.28, QED 0.73
Compound (SMILES): CC(CC(=O)NO)S(=O)(=O)c1ccccc1
InChIKey: RZIODPWMWSHESZ-UHFFFAOYSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Escherichia coli
UniProt: Q9JN24
Assay: Inhibitory activity against isolated Escherichia coli peptidyl deformylase (PDF) enzyme containing iron.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 243.28, ALogP 0.74, HBA 4, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc4[nH]ccc4c3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: HWFYJXRDWZVVFT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 507.7, ALogP 7.1, HBA 5, HBD 3, PSA 82.55, QED 0.32
Compound (SMILES): C=CCC1(CC=C)C(=O)N2CC(C)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc3ccc(C(N)=O)cc3)N2C1=O
InChIKey: KIQFLPNZOYWFDB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.7, ALogP 0.68, HBA 7, HBD 4, PSA 185, QED 0.09
Compound (SMILES): NCCCCC(NC(=O)C1C=CCn2c(=O)n(CC(c3ccccc3)c3ccccc3)c(=O)n21)C(=O)C(=O)NCCc1ccc(C(N)=O)cc1
InChIKey: LWNGHTLPXXEYLC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for its binding affinity to the thrombin
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 679.78, ALogP 1.4, HBA 10, HBD 4, PSA 193.31, QED 0.08
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3csc(N)n3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO
InChIKey: ICBLZUSJMSRPAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 490.69, ALogP 5.66, HBA 8, HBD 3, PSA 105.67, QED 0.46
Compound (SMILES): CC(=O)Nc1nc(CCC2(C(C)C)CC(=O)C(Sc3cc(C)c(CO)cc3C(C)(C)C)=C(O)O2)cs1
InChIKey: UMMUIYBNMFNADT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV-1 protease inhibition.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.73, ALogP 6.04, HBA 8, HBD 3, PSA 108.75, QED 0.38
Compound (SMILES): Oc1ccc2c(c1)CCC1Oc3cc(O)ccc3N=C21
InChIKey: YVCCFKDKQAZFTM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 267.28, ALogP 2.93, HBA 4, HBD 2, PSA 62.05, QED 0.77
Compound (SMILES): Oc1ccc(C2=Nc3ccc(O)cc3OC2)cc1
InChIKey: OZTZEJHIEFWILS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 241.25, ALogP 2.61, HBA 4, HBD 2, PSA 62.05, QED 0.81
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCc3ccc4ccccc4c3)CC2)cc1
InChIKey: PITTURMAGYFUOP-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 459.55, ALogP 2.88, HBA 3, HBD 5, PSA 126.58, QED 0.3
Compound (SMILES): CC(C)C(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(C(=O)N2CCOCC2)cc1)C(C)C)C(=O)C(F)(F)F
InChIKey: LQGHMHYZDKFGRN-NHNZYLEHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibition of human neutrophil elastase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 582.62, ALogP 2.18, HBA 6, HBD 2, PSA 125.12, QED 0.46
Compound (SMILES): CC1(C)Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: LLSQLACTSVIXID-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 269.3, ALogP 3.39, HBA 4, HBD 2, PSA 62.05, QED 0.83
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3F)ccc2n1
InChIKey: RQAICJOIQDIWAH-INIZCTEOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.45, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.36
Compound (SMILES): N=C(N)c1ccc(C(=O)NCC2CCCN(C(=O)NCCC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: MTBAFEYFAMWIEP-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.64, ALogP 4.34, HBA 3, HBD 4, PSA 111.31, QED 0.26
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)NCCCc1ccccc1
InChIKey: DGIVTTGQFOQCPP-UTKZUKDTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 397.52, ALogP 2.13, HBA 4, HBD 4, PSA 104.45, QED 0.49
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)CNCCCc1ccccc1
InChIKey: BWGNSQHTELSYGX-GCJKJVERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding ability towards opioid receptor mu expressed in homogenates of rat brain.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 383.54, ALogP 2.61, HBA 4, HBD 4, PSA 87.38, QED 0.48
Compound (SMILES): CCCC1Oc2cc(O)ccc2N=C1c1ccc(O)cc1
InChIKey: PONNWXFCUBXOFS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards estrogen receptor beta by [3H]17-beta-estradiol displacement.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 283.33, ALogP 3.78, HBA 4, HBD 2, PSA 62.05, QED 0.9
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7c(F)cccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: VWBZXOUIQRZOHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 658.79, ALogP 6.04, HBA 7, HBD 0, PSA 85.38, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7cc(F)ccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: OIOVAOKOOPXOIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 0.81 nM (pChEMBL 9.09000015258789)
Descriptors: MW 658.79, ALogP 6.04, HBA 7, HBD 0, PSA 85.38, QED 0.24
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7ccc(F)cc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: BQIRYCMPGJLSRW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 658.79, ALogP 6.04, HBA 7, HBD 0, PSA 85.38, QED 0.24
Compound (SMILES): CN1CCN(CC#CCN2CCCC2)C1=O
InChIKey: WSUDGBJNOLZUBI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea pig ileum
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 221.3, ALogP 0.45, HBA 2, HBD 0, PSA 26.79, QED 0.63
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F
InChIKey: DZFXSEGBQJGJOL-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 512.47, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c3)ccc2n1
InChIKey: CZFXWGOXZLGTJI-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 488.45, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.36
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(Cc2ccc(I)cc2)CC1
InChIKey: CRRXNSJNCQZPSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.29, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1
InChIKey: BWORNNDZQGOKBY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using H-Gly-Pro-AMC peptide substrate assessed as increase in fluorescence for 20 mins by fluorimetric assay
Measurement: IC50 = 41690 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.29, ALogP 2.59, HBA 7, HBD 3, PSA 109.36, QED 0.68
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIKey: HSUHYXXBYYBNDU-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 409.49, ALogP 1.73, HBA 3, HBD 5, PSA 126.58, QED 0.38
Compound (SMILES): C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1F
InChIKey: HMVAVIHLGREXJV-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 512.47, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.3
Compound (SMILES): Cc1nc(O)c2cc(CN(C)c3cc(F)c(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3F)ccc2n1
InChIKey: DBDUDTXGCJFRIQ-SFHVURJKSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase from L1210 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.45, ALogP 2.61, HBA 7, HBD 4, PSA 152.95, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7cc(Cl)ccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: DRHJKWSLTIAGQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 675.25, ALogP 6.55, HBA 7, HBD 0, PSA 85.38, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6cccc7c(Br)cccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: VLDBDGASMUQFIR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 719.7, ALogP 6.66, HBA 7, HBD 0, PSA 85.38, QED 0.21
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(Cc2ccccc2I)CC1
InChIKey: VICKVZKXQKXAPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 425.29, ALogP 4.38, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1
InChIKey: QJFCDRQWMDZIGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 437.3, ALogP 4.57, HBA 2, HBD 0, PSA 20.31, QED 0.5
Compound (SMILES): OC(c1ccc(F)cc1)C1CCN(CCc2ccccc2I)CC1
InChIKey: UGKMIYGDPWUKLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Tested on genetically transfected COS7 cell membranes selectively expressing human 5-hydroxytryptamine 2A receptor, using [3H]ketanserin as radioligand
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 439.31, ALogP 4.42, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CS(=O)(=O)O.Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: CVKUMNRCIJMVAR-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 1373 nM (pChEMBL 5.860000133514404)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(CC)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: DBVBCRQXSARKMK-WDJOHOQISA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 597.8, ALogP 4.9, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(C)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UJBPSLIPZUKIFU-XTVVAJBASA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 583.77, ALogP 4.65, HBA 4, HBD 5, PSA 143.63, QED 0.23
Compound (SMILES): CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCN(CC(=O)N2CCCC3CCCCC32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: GYVLRBXEOLZDJP-ZHPLTJAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory activity against human tachykinin receptor 1
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 765.67, ALogP 8.52, HBA 6, HBD 0, PSA 57.61, QED 0.12
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1OC
InChIKey: XLGKLAWAGIZLKI-BENRWUELSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: Confirmation of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1209, AID1220, AID1545, AID1553, AID1574, AID1620]
Measurement: IC50 = 36700 nM (pChEMBL 4.429999828338623)
Descriptors: MW 288.78, ALogP 3.11, HBA 6, HBD 0, PSA 43.71, QED 0.82
Compound (SMILES): COc1c(C(=O)/C=C/c2ccc(C)cc2)c(O)c(OC)c2occc12
InChIKey: SNYLAXGYDVBVTL-CMDGGOBGSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 338.36, ALogP 4.36, HBA 5, HBD 1, PSA 68.9, QED 0.55
Compound (SMILES): COc1c(C(=O)/C=C/c2cccc(O)c2)c(O)c(OC)c2occc12
InChIKey: YKRPDAUNXLJYJK-VOTSOKGWSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.33, ALogP 3.76, HBA 6, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
InChIKey: JDVPHCLYMGBZLE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: PUBCHEM_BIOASSAY: High-throughput multiplex microsphere dose response for inhibitors of toxin protease, specifically Botulinum neurotoxin light chain A protease, compounds from Cherry Pick 02. (Class of assay: confirmatory) 
Measurement: EC50  20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 418.4, ALogP 3.22, HBA 9, HBD 1, PSA 105.82, QED 0.62
Compound (SMILES): COc1c(C(C)=O)c(OCc2ccccc2)c(OC)c2occc12
InChIKey: CITBAIJAOAYAOF-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Dissociation constant for the blockage of voltage-gated potassium channel subunit Kv1.3 in human lymphocytes
Measurement: Kd = 10000 nM (pChEMBL 5)
Descriptors: MW 326.35, ALogP 4.23, HBA 5, HBD 0, PSA 57.9, QED 0.63
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C3(C4CCN(C5CCN(C(=O)c6ccc(F)c7ccccc67)CC5)CC4)OCCO3)cc2)cc1
InChIKey: WJXHLUCVCZEBHY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonistic activity against muscarinic acetylcholine receptor M2
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 658.79, ALogP 6.04, HBA 7, HBD 0, PSA 85.38, QED 0.24
Compound (SMILES): N=C(N)c1ccc(C(=O)NC2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NRCKOPRSVUPGMR-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: Inhibitory activity against human tryptase enzyme
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 483.62, ALogP 4.1, HBA 3, HBD 4, PSA 111.31, QED 0.29
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ABTPKZSVAHUDFA-YADHBBJMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the gelatinase-A enzyme.
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 445.6, ALogP 3.36, HBA 4, HBD 4, PSA 107.53, QED 0.29
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Br)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: UDDCVNQAOBQZEZ-XAWXLUDDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 648.64, ALogP 5.1, HBA 4, HBD 5, PSA 143.63, QED 0.21
Compound (SMILES): CCCCC(NC(=O)[C@@H](Cc1c(Cl)[nH]c2ccccc12)NC(=O)C(CC(C)C)NC(=O)N1[C@H](C)CCC[C@@H]1C)C(=O)O
InChIKey: GWMBPTBOMGCAGT-XAWXLUDDSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: Binding affinity towards endothelin A receptor in porcine aortic smooth muscle membranes.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 604.19, ALogP 5, HBA 4, HBD 5, PSA 143.63, QED 0.22
Compound (SMILES): COc1ccc(/N=c2\ssnc2Cl)cc1
InChIKey: LRRDBQACGOYDLN-LUAWRHEFSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: PUBCHEM_BIOASSAY: HTS identification of compounds inhibiting phosphomannose isomerase (PMI) via a fluorescence intensity assay using a high concentration of mannose 6-phosphate. (Class of assay: confirmatory) [Related pubchem assays: 1209 ]
Measurement: IC50 = 21632.5 nM (pChEMBL 4.670000076293945)
Descriptors: MW 258.75, ALogP 3.1, HBA 5, HBD 0, PSA 34.48, QED 0.78
Compound (SMILES): O=C(C[C@@H](CCCc1ccc(Cl)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCC(=O)NCCNS(=O)(=O)N1CCOCC1)NO
InChIKey: YALGTTXMUHXKRY-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against matrix metalloprotease-1
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 701.29, ALogP 1.42, HBA 8, HBD 6, PSA 195.27, QED 0.07
Compound (SMILES): O=C(O)C[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCCc1ccccc1
InChIKey: ZKISXIXLRWGPKA-SXOMAYOGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of the Gelatinase-A enzyme was determined from purified NSO cells.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 492.66, ALogP 4.91, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC
InChIKey: SSXJHQZOHUYEGD-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 432.43, ALogP 3.52, HBA 9, HBD 0, PSA 94.82, QED 0.53
Compound (SMILES): O=C1NCN(c2cccc(Cl)c2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIKey: UGFJOKRDBOWDIA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-orphanin FQ from human OrphaninFQ (hOFQ) receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 417.94, ALogP 4.52, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): CCCn1c(=O)c2nc(C/C=C/c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZVZGXUFIOOBHSA-DHZHZOJOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against adenosine A1 receptor from guinea pig forebrain membranes, using N6-[3H]cyclohexyladenosine as radioligand.
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 352.44, ALogP 2.96, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1
InChIKey: HHGPYJLEJGNWJA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP expressed in MDCK cells using Hoechst 33342 staining
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 358.35, ALogP 3.2, HBA 7, HBD 1, PSA 87.36, QED 0.75
Compound (SMILES): COc1ccc(C(OCCN2CCCC(C(=O)O)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIKey: WARULQPHNNRCJG-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 475.59, ALogP 4.81, HBA 5, HBD 1, PSA 68.23, QED 0.42
Compound (SMILES): CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C
InChIKey: QOBGWWQAMAPULA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibitory activity against human GABA transporter-1 (hGAT1)
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 301.47, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1
InChIKey: CBTHKWVPSIGKMI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA displacement.
Measurement: Ki = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 312.32, ALogP 3.49, HBA 5, HBD 0, PSA 57.9, QED 0.74
Compound (SMILES): O=S(=O)(c1cccc2cnccc12)N1CCNCC1
InChIKey: UPTYCYWTFGTCCG-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.35, ALogP 0.83, HBA 4, HBD 1, PSA 62.3, QED 0.88
Compound (SMILES): CC1=CC(N)=NC(C)C1
InChIKey: NOSZXUXUBRDXQE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 124.19, ALogP 1.08, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): CC1=CC(N)=NCC1
InChIKey: SRTDZDDEFUNXJL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 110.16, ALogP 0.69, HBA 2, HBD 1, PSA 38.38, QED 0.49
Compound (SMILES): CC1=C(C)C(N)=NCC1
InChIKey: PPOHOXDDSDLEJO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human endothelial Nitric Oxide Synthase expressed in Sf-21 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 124.19, ALogP 1.08, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccccc12
InChIKey: SQVFGSDZEHNBTN-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P20236
Assay: Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A receptor subunits expressed in HEK293 cells
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 323.31, ALogP 2.58, HBA 4, HBD 2, PSA 105.1, QED 0.33
Compound (SMILES): O=CC(O)C(O)COP(=O)(O)O
InChIKey: NGHMDNPXVRFFGS-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Compound was tested for inhibition of human phosphomannose isomerase (PMI)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 200.08, ALogP -1.98, HBA 5, HBD 4, PSA 124.29, QED 0.3
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccccc21
InChIKey: KZKWCKFDCPVDFJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I]AB-MECA 21680 radioligand.
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 240.26, ALogP 3.1, HBA 3, HBD 1, PSA 46.53, QED 0.83
Compound (SMILES): CN1Cc2cc(C(=O)NCc3nc4ccccc4[nH]3)ccc2NC(CC(=O)O)C1=O
InChIKey: WYYLCRHWQCODSD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 407.43, ALogP 1.72, HBA 5, HBD 4, PSA 127.42, QED 0.51
Compound (SMILES): CN1Cc2cc(C(=O)N3CCN(c4ccccc4)CC3)ccc2NC(CC(=O)O)C1=O
InChIKey: DFJRNWLLPOVNCM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 422.49, ALogP 1.88, HBA 5, HBD 2, PSA 93.19, QED 0.78
Compound (SMILES): O=C(NCc1ccc([N+](=O)[O-])cc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: WONGJCVMNCAMKQ-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23576
Assay: Displacement of [3H]flumazenil from rat GABA-A alpha-2-beta-2-gamma-2 receptor expressed in HEK293 cells
Measurement: Ki = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 368.31, ALogP 2.48, HBA 6, HBD 2, PSA 148.24, QED 0.3
Compound (SMILES): Nc1cc(N)c2c(ccc3nc(N)nc(O)c32)c1
InChIKey: NWHTXSNOSOFHQE-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 241.25, ALogP 1.24, HBA 6, HBD 4, PSA 124.07, QED 0.35
Compound (SMILES): O=C1c2cc(Br)ccc2-n2c1nc1ccccc1c2=O
InChIKey: INPHXCCBDRGBRF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 327.14, ALogP 2.69, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(NS(C)(=O)=O)c(F)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: RERDOWROKULWDB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 534.69, ALogP 4.6, HBA 5, HBD 2, PSA 101.57, QED 0.43
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)c(F)c2)COC(=O)C(C)(C)C)cc1C
InChIKey: RMOKHHQCLRLRLE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 506.64, ALogP 3.92, HBA 5, HBD 2, PSA 101.57, QED 0.48
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc([N+](=O)[O-])c(Br)cc1-2
InChIKey: WGYWYOIKAMRHCT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 97500 nM (pChEMBL 4.010000228881836)
Descriptors: MW 337.13, ALogP 2.2, HBA 6, HBD 2, PSA 115.17, QED 0.61
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc([N+](=O)[O-])ccc1-2
InChIKey: NMBYMYDEIJWVGV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 258.24, ALogP 1.44, HBA 6, HBD 2, PSA 115.17, QED 0.59
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(O)cc1-2
InChIKey: SAYXODQHEIVWAX-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 229.24, ALogP 1.24, HBA 5, HBD 3, PSA 92.26, QED 0.63
Compound (SMILES): COc1cc(C/N=C(\S)N(O)CC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: HPZJNYWXJRUXGM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist effect on 45 [Ca2+] influx in vanilloid receptor expressing CHO cells relative to maximal capsaicin (300 nM) response
Measurement: EC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 565.76, ALogP 4.61, HBA 7, HBD 3, PSA 117.53, QED 0.12
Compound (SMILES): NC(=O)C1(NC(=O)CCCNc2ccc(Cl)cc2Cl)Cc2ccccc2C1
InChIKey: JEYUEBGPWLFYSB-UHFFFAOYSA-N
Target: Mannose-6-phosphate isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P34949
Assay: Inhibition of human purified phosphomannose isomerase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 406.31, ALogP 3.32, HBA 3, HBD 3, PSA 84.22, QED 0.62
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1ccc(I)cc1-2
InChIKey: HLVZKTWDLVFUCG-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Inhibition against thymidylate synthase (TS) in calf thymus
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.14, ALogP 2.13, HBA 4, HBD 2, PSA 72.03, QED 0.72
Compound (SMILES): Cc1ccc(CC(CNC(=S)N(O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: JXHSIHZPZUGAKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 535.73, ALogP 4.19, HBA 6, HBD 3, PSA 107.97, QED 0.24
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccc(NS(C)(=O)=O)cc2)COC(=O)C(C)(C)C)cc1C
InChIKey: PAULSDWCWJSSBP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 488.65, ALogP 3.78, HBA 5, HBD 2, PSA 101.57, QED 0.5
Compound (SMILES): COc1c(I)cc(CC2NCCc3cc(O)c(O)cc32)cc1I
InChIKey: CCQIDZRURGYWNQ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for human Beta-2 adrenergic receptor expressed in CHO cells by radioligand competition binding assays using [125I]iodocyanopindolol (ICYP)
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 537.13, ALogP 3.75, HBA 4, HBD 3, PSA 61.72, QED 0.41
Compound (SMILES): Nc1nc(O)c2c(n1)CCc1cc(N)c(Br)cc1-2
InChIKey: DHEAPMKIXZVNIP-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition against thymidylate synthase (TS) in Escherichia coli
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 307.15, ALogP 1.87, HBA 5, HBD 3, PSA 98.05, QED 0.65
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCC2
InChIKey: KWRRGOAPOBYBJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 362.52, ALogP 4.92, HBA 3, HBD 1, PSA 32.34, QED 0.74
Compound (SMILES): COc1cc(C/N=C(\S)NCC(COC(=O)C(C)(C)C)Cc2ccc(C)c(C)c2)ccc1NS(C)(=O)=O
InChIKey: GRZABEOCWCINDM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro [Ca2+] influx relative to capsaicin by Rat Vanilloid receptor (VR1) expressing CHO cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 549.76, ALogP 4.51, HBA 6, HBD 3, PSA 106.09, QED 0.16
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: MPSDSTPGUUFZSG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 553.72, ALogP 4.74, HBA 6, HBD 3, PSA 108.3, QED 0.13
Compound (SMILES): Cc1ccc(CC(COC(=O)C(C)(C)C)CN(O)/C(S)=N/Cc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: BJVPJHIGBXMZDK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: In vitro antagonist effect against 50 nM capsaicin-induced 45 [Ca2+] influx in vanilloid receptor expressing CHO cells
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 535.73, ALogP 4.6, HBA 6, HBD 3, PSA 108.3, QED 0.13
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2F)CC1)c1ccc2c(c1)NCCCC2
InChIKey: DJYSGFMAGPVHMB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 394.53, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.66