lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3cc(C)ccc3oc2=O)C(=O)NO)cc1
InChIKey: QJCRHWHXKZBHCY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(F)cc3oc2=O)C(=O)NO)cc1
InChIKey: FESDJRXXBUYBLT-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 470.54, ALogP 3.95, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): CCN(CC)CCOc1ccc(CCC(Cc2cc3ccc(C)cc3oc2=O)C(=O)NO)cc1
InChIKey: UNOIUBNRWWBQDJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 466.58, ALogP 4.12, HBA 6, HBD 2, PSA 92.01, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc([C@]3(N)CCN([C@@H](C(=O)NO)C(C)C)C3=O)cc2)c2ccccc2n1
InChIKey: VINTZLVANMVXOH-ZEQKJWHPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 462.55, ALogP 3.04, HBA 6, HBD 3, PSA 117.78, QED 0.37
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCCc3ccccc3)C(=O)NO)cc2c1
InChIKey: OORDDBSQINIMJU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 379.46, ALogP 4.18, HBA 4, HBD 2, PSA 79.54, QED 0.27
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(O)cc3)C(=O)NO)cc2c1
InChIKey: OKJLVTXXSSQVIG-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 367.4, ALogP 3.1, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: ARCRXGOGDAPKEY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 464.56, ALogP 3.87, HBA 6, HBD 2, PSA 92.01, QED 0.28
Compound (SMILES): Cc1ccc2oc(=O)c(CC(Cc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: IJISOXVPVQWLAY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 464.56, ALogP 3.87, HBA 6, HBD 2, PSA 92.01, QED 0.28
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: GOUYMPANMMVPFE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 478.59, ALogP 4.26, HBA 6, HBD 2, PSA 92.01, QED 0.26
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: MYFAXYOWANOMSJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 478.59, ALogP 4.26, HBA 6, HBD 2, PSA 92.01, QED 0.26
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCc3ccc(OCCN4CCCCC4)cc3)C(=O)NO)cc2c1
InChIKey: JAZDDPKAAYCQHV-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 492.62, ALogP 4.65, HBA 6, HBD 2, PSA 92.01, QED 0.23
Compound (SMILES): Cc1ccc2oc(=O)c(CC(CCCc3cccc(OCCN4CCCCC4)c3)C(=O)NO)cc2c1
InChIKey: RSUMJYYMCXRSNU-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human TNF-alpha by fluorescent spectroscopy
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.62, ALogP 4.65, HBA 6, HBD 2, PSA 92.01, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)NO
InChIKey: QIGGJMQSVPHSJB-YRNVUSSQSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.94, ALogP 6.52, HBA 7, HBD 3, PSA 109.51, QED 0.12
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1)NO
InChIKey: SUBNLERWESOYMX-YRNVUSSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 547.01, ALogP 6.99, HBA 7, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1)NO
InChIKey: HRIQVCCRXNQUAH-KPKJPENVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): O=C(/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1)NO
InChIKey: QAQXTNHOYJTPGB-AWNIVKPZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in HEK293 cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.98, ALogP 6.93, HBA 6, HBD 3, PSA 96.37, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: DWLVUAOJOFAURW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.02, ALogP 7.84, HBA 7, HBD 3, PSA 115.3, QED 0.16
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: NVVASLWKXTZLJN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 596.09, ALogP 8.31, HBA 7, HBD 3, PSA 102.16, QED 0.15
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: IBUAKKIEDFKTKJ-RVDMUPIBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 606.06, ALogP 8.24, HBA 7, HBD 3, PSA 115.3, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1cccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)c1
InChIKey: OZWPBBYNOKRDFB-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: NREXZVOJRVRMAI-LICLKQGHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 616.1, ALogP 8.65, HBA 6, HBD 3, PSA 102.16, QED 0.11
Compound (SMILES): Nc1ccccc1NC(=O)CCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cc1
InChIKey: WYZOMYWEQQWFAG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 618.11, ALogP 8.57, HBA 6, HBD 3, PSA 102.16, QED 0.13
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIKey: ZMYUKKKHJVNBAM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 504.91, ALogP 6.12, HBA 7, HBD 3, PSA 109.51, QED 0.18
Compound (SMILES): O=C(NO)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)s1
InChIKey: DNZYOZKYEXTOPJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 520.97, ALogP 6.59, HBA 7, HBD 3, PSA 96.37, QED 0.17
Compound (SMILES): Nc1cccc(-c2csc(NC(=O)CCCCCC(=O)NO)n2)c1
InChIKey: MYNZGQDLFHVZAO-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using (FAM)-labeled acetylated peptide as substrate measured after 17 hrs by fluorescence assay
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 348.43, ALogP 2.79, HBA 6, HBD 4, PSA 117.34, QED 0.25
Compound (SMILES): C#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21
InChIKey: NKRAIOQPSBRMOV-NRMKKVEVSA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in Zika virus FSS13025/2010 infected in African green monkey Vero cells assessed as antiviral activity measured 48 hrs post infection by plaque assay
Measurement: EC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 290.28, ALogP -1.37, HBA 8, HBD 4, PSA 126.65, QED 0.5
Compound (SMILES): Nc1ccn([C@H]2CC[C@@H]([C@@H](F)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1
InChIKey: XWDUBJCSVAGKQU-ARDNSNSESA-N
Target: DNA polymerase subunit gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54098
Assay: Inhibition of human DNA polymerase gamma assessed as incorporation of [alpha-32P]dCTP up to 1mM preincubated for 30 mins by whatman DE81 paper binding assay
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 469.15, ALogP 0.14, HBA 11, HBD 5, PSA 229.96, QED 0.32
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Oc2ccccc2)OC1C(F)(F)F
InChIKey: HVQDIKGNRQZLDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 370.71, ALogP 4.92, HBA 3, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: ZHRMSIDYCXFKFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.64, ALogP 3.44, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: PXUXFWBDDCARPY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 28800 nM (pChEMBL 4.539999961853027)
Descriptors: MW 306.67, ALogP 3.69, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): Nc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: OZERBFUVMQXKMR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 293.63, ALogP 2.71, HBA 3, HBD 2, PSA 72.55, QED 0.78
Compound (SMILES): CCOc1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: RAUHJZIFSGEZOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.67, ALogP 3.53, HBA 3, HBD 1, PSA 55.76, QED 0.92
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2Sc2ccccc2)OC1C(F)(F)F
InChIKey: VQCXRIZAWVJTQC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 386.78, ALogP 5.28, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=C(O)C1=Cc2c(ccc(Cl)c2-c2ccccc2)OC1C(F)(F)F
InChIKey: GVZQSPAADZTMEY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 4640 nM (pChEMBL 5.329999923706055)
Descriptors: MW 354.71, ALogP 4.8, HBA 2, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): Cc1ccccc1-c1c(Cl)ccc2c1C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: VRVDZPBFYOIWQP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.74, ALogP 5.11, HBA 2, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(OCC3CCCC3)c(Cl)c2OC1C(F)(F)F
InChIKey: AOXONZFWDHPDFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 < 6 nM (pChEMBL 8.222000122070312)
Descriptors: MW 411.2, ALogP 5.35, HBA 3, HBD 1, PSA 55.76, QED 0.73
Compound (SMILES): CCC(CC)COc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: OBUDAKFQDWSDSX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 < 21 nM (pChEMBL 7.677999973297119)
Descriptors: MW 413.22, ALogP 5.6, HBA 3, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): CC(C)(C)Oc1c(Cl)cc2c(c1Cl)OC(C(F)(F)F)C(C(=O)O)=C2
InChIKey: MRIWPBYTIDFBLK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 < 28 nM (pChEMBL 7.552999973297119)
Descriptors: MW 385.17, ALogP 4.96, HBA 3, HBD 1, PSA 55.76, QED 0.78
Compound (SMILES): O=C(O)C1=Cc2cc(Cl)c(OCC3CCCCC3)c(Cl)c2OC1C(F)(F)F
InChIKey: IYNNULVHDYXAQY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 < 34 nM (pChEMBL 7.468999862670898)
Descriptors: MW 425.23, ALogP 5.74, HBA 3, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CCN(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: SLCHLEMDQSMYSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 349.74, ALogP 3.58, HBA 3, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)N(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: CHVDZCLOELVALQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 363.76, ALogP 3.97, HBA 3, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): CC1CCC(C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: KKFMRZKIVBGQGT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 389.8, ALogP 4.5, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(C)N(c1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2)C(C)C
InChIKey: YOHLWAAJAOZBKF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 377.79, ALogP 4.75, HBA 3, HBD 1, PSA 49.77, QED 0.82
Compound (SMILES): CC1CCCC(C)N1Cc1cc2c(cc1Cl)C=C(C(=O)O)C(C(F)(F)F)O2
InChIKey: IUALIHPRDXWTSS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 62200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 403.83, ALogP 4.89, HBA 3, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CCCc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: ADUDQKMQQHYYGO-GFCCVEGCSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 320.69, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CCCc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: ADUDQKMQQHYYGO-LBPRGKRZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 320.69, ALogP 4.08, HBA 2, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: VFGSNLRSCYUGNT-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 334.72, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)Cc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: VFGSNLRSCYUGNT-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 334.72, ALogP 4.33, HBA 2, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: YBUPKAFNJNXZCU-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 366.79, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)CSc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: YBUPKAFNJNXZCU-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 366.79, ALogP 4.88, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: NTNQMVISBBFDRT-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 363.76, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)CN(C)c1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: NTNQMVISBBFDRT-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 363.76, ALogP 4.22, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@H](C(F)(F)F)O2
InChIKey: XCHKYZONRHDRBY-CQSZACIVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 348.75, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CC(C)CCc1cc2c(cc1Cl)C=C(C(=O)O)[C@@H](C(F)(F)F)O2
InChIKey: XCHKYZONRHDRBY-AWEZNQCLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 348.75, ALogP 4.72, HBA 2, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): C[C@]12CCCC=C1[C@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UPJODXGWEXHPEK-DQXCSHPPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.43, ALogP 3.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C[C@]12CCCC(OC(=O)c3ccccc3)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: SOAKSQSCHWRAQX-NRUSOEPOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 392.54, ALogP 6.09, HBA 3, HBD 0, PSA 43.37, QED 0.57
Compound (SMILES): CC(=O)OC1=C2CC[C@@H]3[C@H](CC[C@]4(C)C(=O)CC[C@@H]34)[C@@]2(C)CCC1
InChIKey: JOCAVHYPYYQCLX-CPSBXNMUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 330.47, ALogP 4.8, HBA 3, HBD 0, PSA 43.37, QED 0.65
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: FITTWLFIFVRTBR-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase activity in human placental microsomes determined by radiometric assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@@H](O)C4=CCCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: FITTWLFIFVRTBR-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: HGXZNIOSVPOXRE-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4[C@@H](O)CCC[C@@]43CO)[C@@H]1CCC2=O
InChIKey: HGXZNIOSVPOXRE-HDOZPKFNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant for aromatase inhibition, was obtained by Dixon plot
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.73
Compound (SMILES): C[C@]12CC[C@@H](O)C(=O)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: UXTAKINVUOEXAI-ZTWNCRQDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition constant against aromatase protein from human placental microsomes using [1-beta-3H]-androstenedione; Competitive inhibition
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 304.43, ALogP 3.14, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): CC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): CC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: SPJFAHGKPNJTEC-YUMQZZPRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 154.21, ALogP 0.9, HBA 3, HBD 1, PSA 33.62, QED 0.61
Compound (SMILES): BrC1=NO[C@@H]([C@@H]2CCCN2)C1
InChIKey: BUAOTVHPQXTFOP-NTSWFWBYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 219.08, ALogP 1.24, HBA 3, HBD 1, PSA 33.62, QED 0.72
Compound (SMILES): CN1CCC[C@H]1[C@H]1CC(Br)=NO1
InChIKey: HQIUWJQPBRHHAF-NKWVEPMBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 233.11, ALogP 1.58, HBA 3, HBD 0, PSA 24.83, QED 0.69
Compound (SMILES): COC1=NO[C@H]([C@@H]2CCCN2)C1
InChIKey: IWHMHIGCZDANJP-BQBZGAKWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 170.21, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.62
Compound (SMILES): COC1=NO[C@@H]([C@@H]2CCCN2C)C1
InChIKey: ZEDLJHYUUZMPBO-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-Bungarotoxin from alpha7 nAChR rat cortical membranes by gamma counting
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 184.24, ALogP 0.83, HBA 4, HBD 0, PSA 34.06, QED 0.61
Compound (SMILES): CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: FXFWLGLXQDHULE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 551.54, ALogP 5.01, HBA 7, HBD 1, PSA 60.42, QED 0.46
Compound (SMILES): CCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: HGCCDPILHOOZPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 565.57, ALogP 5.4, HBA 7, HBD 1, PSA 60.42, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: BYFVNPPBJXPELG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 579.59, ALogP 5.79, HBA 7, HBD 1, PSA 60.42, QED 0.38
Compound (SMILES): CC(C)CN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: IBGHJRNYLZKHRY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 593.62, ALogP 6.04, HBA 7, HBD 1, PSA 60.42, QED 0.35
Compound (SMILES): CCC(CC)N1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: ICSWMFYHORSGPO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 607.65, ALogP 6.57, HBA 7, HBD 1, PSA 60.42, QED 0.31
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: VARATGTYNUKROK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 577.58, ALogP 5.54, HBA 7, HBD 1, PSA 60.42, QED 0.4
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CCC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: AZRVHUILULJHOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 591.6, ALogP 5.93, HBA 7, HBD 1, PSA 60.42, QED 0.37
Compound (SMILES): FC(F)(F)c1ccc(Nc2nc(N3CCN(C4CCCC4)CC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIKey: AFFXSFAWMDBWFI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 605.63, ALogP 6.32, HBA 7, HBD 1, PSA 60.42, QED 0.34
Compound (SMILES): COCCN1CCN(c2nc3c(c(Nc4ccc(C(F)(F)F)cc4)n2)CCN(c2ncccc2C(F)(F)F)CC3)CC1
InChIKey: NPICNXRKKUTWHW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ level by FLIPR assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 595.59, ALogP 5.03, HBA 8, HBD 1, PSA 69.65, QED 0.38
Compound (SMILES): CCOP(=O)([O-])C(=O)NC1CCCCC1.[Li+]
InChIKey: UNVAKRAJEPVVLT-UHFFFAOYSA-M
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-3 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.22, ALogP 2.25, HBA 3, HBD 2, PSA 75.63, QED 0.73
Compound (SMILES): Cc1ccc(-c2c([N-]S(=O)(=O)c3ccc(C(C)(C)CO)cc3)ncnc2OCCOc2ncc(Br)cn2)cc1.[Na+]
InChIKey: AYPFGFGBDODFHI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to inhibit [125I]ET1 binding to human cloned endothelin A receptor expressed on CHO cells
Measurement: Ki = 0.015 nM (pChEMBL 10.819999694824219)
Descriptors: MW 614.52, ALogP 4.53, HBA 9, HBD 2, PSA 136.42, QED 0.23
Compound (SMILES): C[S+]([O-])(C[C@H](N)C(=O)O)=NP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-N
Target: Asparagine synthetase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P08243
Assay: Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 495.41, ALogP -2.35, HBA 13, HBD 6, PSA 264.58, QED 0.17
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3s2)CC1
InChIKey: CECKJAHVLJLQBE-VOTSOKGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 421.57, ALogP 4.02, HBA 5, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-QGZVFWFLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NCC[C@H](O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: NABHHUMHJIHHIX-KRWDZBQOSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [125]IABN from human D4 receptor expressed in HEK293 cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: HUNDNZUNCNQCRK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.53, ALogP 2.48, HBA 5, HBD 3, PSA 80.83, QED 0.52
Compound (SMILES): CCCOc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: GLWWYTMRHNLGIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 450.58, ALogP 3.26, HBA 5, HBD 3, PSA 80.83, QED 0.44
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(F)ccc2[nH]1
InChIKey: DISKLDRQYHVOPT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in HEK293 cells assessed as inhibition of quinpirole-stimulated mitogenesis
Measurement: IC50 = 23.9 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.38, ALogP 3.92, HBA 4, HBD 3, PSA 71.6, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XUAZJBFALQHOFB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.41 nM (pChEMBL 8.619999885559082)
Descriptors: MW 440.52, ALogP 2.62, HBA 5, HBD 3, PSA 80.83, QED 0.5
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2[nH]1
InChIKey: XIJZOWGASFOIBM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 5.21 nM (pChEMBL 8.279999732971191)
Descriptors: MW 587.29, ALogP 4.38, HBA 4, HBD 3, PSA 71.6, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3[nH]2)CC1
InChIKey: UAHANCCWNZGFSQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 548.43, ALogP 3.08, HBA 5, HBD 3, PSA 80.83, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4cccc(Cl)c4Cl)CC3)cc2c1
InChIKey: YRMKMEPMFOFXGH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 491.42, ALogP 3.79, HBA 5, HBD 3, PSA 80.83, QED 0.45
Compound (SMILES): COc1ccc2[nH]c(C(=O)NCCC(O)CN3CCN(c4ccccc4OC)CC3)cc2c1
InChIKey: SLERETJRSLMXIG-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 452.56, ALogP 2.49, HBA 6, HBD 3, PSA 90.06, QED 0.46
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2o1
InChIKey: DMQIMKFFQYYLKW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 462.38, ALogP 4.04, HBA 5, HBD 2, PSA 68.95, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3o2)CC1
InChIKey: JCJRRQWOAHHCRM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 423.51, ALogP 2.74, HBA 6, HBD 2, PSA 78.18, QED 0.58
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(I)ccc2o1
InChIKey: BWQVHTJTXLIHEO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 588.27, ALogP 4.65, HBA 5, HBD 2, PSA 68.95, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3cc(I)ccc3o2)CC1
InChIKey: WBKIGDGNXRRXNA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 549.41, ALogP 3.35, HBA 6, HBD 2, PSA 78.18, QED 0.42
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CCNC(=O)c2cc3ccccc3s2)CC1
InChIKey: OUNYCNQDFAUREF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 439.58, ALogP 3.21, HBA 6, HBD 2, PSA 65.04, QED 0.56
Compound (SMILES): O=C(NCC(O)CCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: TVENMNGVXOQXLP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 461.39, ALogP 3.78, HBA 4, HBD 3, PSA 71.6, QED 0.5
Compound (SMILES): O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2[nH]1
InChIKey: OKLQUANCQYMFOA-ONEGZZNKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125]IABN from human D3 receptor expressed in HEK293 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 443.38, ALogP 4.58, HBA 3, HBD 2, PSA 51.37, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(C/C=C/CNC(=O)c2cc3ccccc3o2)CC1
InChIKey: WLEGJZRUEMBXDO-VOTSOKGWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23390 from D1 receptor
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 405.5, ALogP 3.55, HBA 5, HBD 1, PSA 57.95, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
InChIKey: WFRTYDJMZVPQJC-JBOYQHEBSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human recombinant urotensin 2 receptor expressed in CHO cells assessed as inhibition of urotensin 2-induced intracellular calcium mobilization
Measurement: EC50 = 3.467 nM (pChEMBL 8.460000038146973)
Descriptors: MW 2243.63
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@H]1[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc2[C@H]1O
InChIKey: BCOZZDRWMQBVGK-VZQPPDIBSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 573.88, ALogP 7.58, HBA 5, HBD 3, PSA 81, QED 0.19
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C(O)[C@@H](Sc4ccc(Br)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: XEKKTAYAEIHJEA-IFDMWSDSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 475.45, ALogP 5.63, HBA 4, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIKey: ZESXPSUGWMXBGL-VYDMHLFTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 557.89, ALogP 8.09, HBA 4, HBD 2, PSA 60.77, QED 0.21
Compound (SMILES): CN(C)C(=O)/C=C/c1ccc(S[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)cc1
InChIKey: FROPUNBJULYSGP-YJSPFPDRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 477.67, ALogP 5.48, HBA 4, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(C[C@]2(O)CC[C@H]3[C@@H]4CCc5cc(OS(N)(=O)=O)ccc5[C@H]4CC[C@@]32C)cc1
InChIKey: RHBSZYMUNFXTGO-WXJBELMVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Compound was tested for its ability to inhibit the transformation of [C14]-DHEAS to DHEA by steroid sulfatase derived from human embryonal kidney cell
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 497.7, ALogP 5.4, HBA 4, HBD 2, PSA 89.62, QED 0.59
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)Cc1ccccc1
InChIKey: WKHRJYRDYDDUFZ-WJGLBBAVSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of estrone sulfatase (unknown origin) transfected in HEK293 cells using [3H]E1S as substrate incubated for 2 hrs by liquid scintillation counting method
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 441.59, ALogP 4.1, HBA 4, HBD 2, PSA 89.62, QED 0.75
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: CGICPVYDWUKRBZ-CBZIJGRNSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 383.46, ALogP 3.45, HBA 3, HBD 1, PSA 77.23, QED 0.85
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(CS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: UJWKPALRJBMWQO-VXNCWWDNSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of recombinant human mitochondrial isozyme CA VA
Measurement: Ki = 1464 nM (pChEMBL 5.829999923706055)
Descriptors: MW 347.48, ALogP 2.9, HBA 3, HBD 1, PSA 77.23, QED 0.89
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](Sc4ccc(/C=C/C(=O)O)cc4)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: YIZXBSNGLJKBHP-CWNSALFVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 450.6, ALogP 5.48, HBA 4, HBD 3, PSA 77.76, QED 0.54
Compound (SMILES): CCCCN(C)C(=O)CCCCCCCCCCS[C@@H]1C(=O)c2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: QGAMWWULGQRYLA-XBYJKWJISA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist effect on transcriptional activation in MCF-7 cells expressing estrogen receptor alpha
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 571.87, ALogP 7.73, HBA 5, HBD 2, PSA 77.84, QED 0.21
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21
InChIKey: ODQWQRRAPPTVAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 286.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChIKey: MHNSPTUQQIYJOT-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 279.38, ALogP 3.96, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13.Cl
InChIKey: MKMAMQPDRUXVSS-DYWKTHLTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 257.38, ALogP 3.08, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CNCC(c1ccc(OC)cc1)C1(O)CCCCC1.Cl
InChIKey: HWPAFKGYJZARRM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of tritiated serotonin (5-HT) into rat brain synaptosomes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 263.38, ALogP 2.69, HBA 3, HBD 2, PSA 41.49, QED 0.86
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to EP3 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): Br.COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: UXENCGOPJHTEEV-NCBCLDNOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity by its ability to displace [3H]-U-69,593 from kappa receptor in homogenates of guinea pig brain
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)C[C@@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@H]1C
InChIKey: IWTSXJNGTTXMFK-DLKZTDGISA-N
Target: Motilin receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: A5A4K8
Assay: Agonist activity at motilin receptor in rabbit smooth muscle assessed as maximal possible tissue contraction
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 697.95, ALogP 5.2, HBA 11, HBD 2, PSA 125.38, QED 0.33