lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)COc1cc(C)c([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(C)c1
InChIKey: RLJMVXUWVSDLMI-BPXKWBHBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 383.53, ALogP 4.68, HBA 3, HBD 2, PSA 58.56, QED 0.66
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)c(C)n1
InChIKey: AKHOLLDFJCNZSY-FTRWYGJKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 370.49, ALogP 3.77, HBA 4, HBD 2, PSA 71.45, QED 0.7
Compound (SMILES): COc1ccc([C@H](CO)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FEAWTGQMIYZZOD-GUYCJALGSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 299.37, ALogP 2.65, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CC(C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: VXWCSZFDDQAUCH-BZSNNMDCSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.49, ALogP 3.74, HBA 4, HBD 2, PSA 58.56, QED 0.75
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CO)NC(=O)[C@H]2C[C@@H]2c2cccs2)cc1
InChIKey: OEZAIJNKVSSLFH-QZHFEQFPSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.52, ALogP 4.13, HBA 4, HBD 2, PSA 58.56, QED 0.69
Compound (SMILES): CC[C@H](C)COc1ccc([C@H](CN)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: FYQZVYARTJVLPK-FIKGOQFSSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.49, ALogP 4.03, HBA 3, HBD 2, PSA 64.35, QED 0.71
Compound (SMILES): O=C(N[C@@H](CO)c1ccc2ccccc2c1)[C@@H]1C[C@@H]1c1ccccc1
InChIKey: ZSCFETLRKPSUJK-NJYVYQBISA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 331.42, ALogP 3.79, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): O=C(N[C@@H](CO)c1ccc2ccccc2c1)[C@H]1C[C@@H]1c1ccccc1
InChIKey: ZSCFETLRKPSUJK-HKBOAZHASA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected in forskolin-stimulated HEK cells assessed as inhibition of cAMP production after 30 mins by HTRF method relative to control
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 331.42, ALogP 3.79, HBA 2, HBD 2, PSA 49.33, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)-c1nc3cc(C)ccc3n1CCO2
InChIKey: KUARRXMVARNOMN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant PI3Kgamma (unknown origin) using PI(3,4)P2 as substrate after 3 hrs incubation by competitive fluorescence polarization kinase activity assay
Measurement: IC50 = 17087 nM (pChEMBL 4.769999980926514)
Descriptors: MW 264.33, ALogP 3.71, HBA 3, HBD 0, PSA 27.05, QED 0.62
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: TYIUULJYLSZQJM-VPNNIMDCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 687.02, ALogP 5.58, HBA 8, HBD 2, PSA 83.86, QED 0.34
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ITAXZEXGQGVKHD-GYTYNMETSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 701.05, ALogP 6.11, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: QOZFSPYDMIHYGH-HNLCVBAMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 713.06, ALogP 6.26, HBA 8, HBD 2, PSA 83.86, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ZAKFKUPJKWHOLD-VJVWWPDYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 715.03, ALogP 5.1, HBA 9, HBD 2, PSA 93.09, QED 0.36
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: ALWXLBHHPZBMRA-GYTYNMETSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 717.04, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.31
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: WMMVSZKVXZQWAL-UZIYNMEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 731.07, ALogP 5.47, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(C6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: MKBBZNXNYQBPQR-VPNNIMDCSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 5 mins before substrate addition by LC-MS/MS analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 703.02, ALogP 4.7, HBA 9, HBD 3, PSA 104.09, QED 0.32
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C(C)C)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: XROVVBKXTANRKV-CTYWIBQTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 715.07, ALogP 6.36, HBA 8, HBD 2, PSA 83.86, QED 0.29
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7CCC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: VLPSRHJLJIZUBN-HRANHPEDSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 727.08, ALogP 6.5, HBA 8, HBD 2, PSA 83.86, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(C7COC7)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: JXJZEDILUDZDFW-HNLCVBAMSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 729.06, ALogP 5.35, HBA 9, HBD 2, PSA 93.09, QED 0.33
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCOC)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: DOAHUBOSPSWMOM-CTYWIBQTSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 731.07, ALogP 5.6, HBA 9, HBD 2, PSA 93.09, QED 0.28
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CC(C)(C)O)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: AJQNILVHTMISRW-KYLTZZOSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 745.1, ALogP 5.72, HBA 9, HBD 3, PSA 104.09, QED 0.26
Compound (SMILES): CCO[C@@H]([C@H]1C[C@@H](C)[C@H]2[C@H](O1)[C@H](O)[C@@]1(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@H]5CN(CC6CN(CCO)C6)CCO5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
InChIKey: YAEUHXARFVDSAM-GYTYNMETSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of production of human amyloidbeta42 expressed in CHO-2B7 cells after 5 hrs by immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 717.04, ALogP 4.94, HBA 9, HBD 3, PSA 104.09, QED 0.29
Compound (SMILES): C[C@H](CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1
InChIKey: WFLYFJAGCGTNQW-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 319.39, ALogP 2.26, HBA 6, HBD 3, PSA 95.34, QED 0.53
Compound (SMILES): C[C@H](CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1
InChIKey: CNYQIIWCJYZCPD-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.49, ALogP 1.25, HBA 8, HBD 3, PSA 121.28, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1
InChIKey: SJNNPHKJFAGINS-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 368.48, ALogP 1.93, HBA 7, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): C[C@H](O)CNc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1
InChIKey: RLSPFMBOWNRQKF-NSHDSACASA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 368.48, ALogP 1.93, HBA 7, HBD 3, PSA 104.21, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1cc(NCCO)nc(SCc2ccccc2)n1
InChIKey: KLMUXKIBYQNOCD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 354.46, ALogP 1.54, HBA 7, HBD 3, PSA 104.21, QED 0.49
Compound (SMILES): CC[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1
InChIKey: HZUOYFVCWNCBLS-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.51, ALogP 2.32, HBA 7, HBD 3, PSA 104.21, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(F)c2F)n1
InChIKey: YNTTZXYWSIGFEL-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 404.46, ALogP 2.21, HBA 7, HBD 3, PSA 104.21, QED 0.46
Compound (SMILES): C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(Cl)c2F)n1
InChIKey: SNCCUTVKNBUBRR-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.92, ALogP 2.73, HBA 7, HBD 3, PSA 104.21, QED 0.45
Compound (SMILES): C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2cccc(Cl)c2Cl)n1
InChIKey: VVPGMKRQVPUPFK-SECBINFHSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.37, ALogP 3.24, HBA 7, HBD 3, PSA 104.21, QED 0.43
Compound (SMILES): C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCCOc2cccc(F)c2F)n1
InChIKey: MICADBIDLVCIHU-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 434.49, ALogP 2.09, HBA 8, HBD 3, PSA 113.44, QED 0.3
Compound (SMILES): CCCS(=O)(=O)Nc1cc(N[C@H](C)CO)nc(SCc2ccccc2)n1
InChIKey: DYORWMSJMOXXEM-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.54, ALogP 2.71, HBA 7, HBD 3, PSA 104.21, QED 0.42
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)Cc2ccccc2)nc(SCc2ccccc2)n1
InChIKey: RWKCBMYEKIDCDN-MRXNPFEDSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 444.58, ALogP 3.5, HBA 7, HBD 3, PSA 104.21, QED 0.32
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)C(F)(F)F)nc(SCc2ccccc2)n1
InChIKey: DDYGLTFAMPZEHW-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 422.45, ALogP 2.82, HBA 7, HBD 3, PSA 104.21, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccccc2)nc(SCc2ccccc2)n1
InChIKey: RQVBICARYCQZPB-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 430.56, ALogP 3.36, HBA 7, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(Cl)cc2)nc(SCc2ccccc2)n1
InChIKey: TUZMICWGRDDLHJ-CQSZACIVSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 465, ALogP 4.02, HBA 7, HBD 3, PSA 104.21, QED 0.32
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2ccc(C#N)cc2)nc(SCc2ccccc2)n1
InChIKey: TWUUERRYOWEYOJ-OAHLLOKOSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 455.57, ALogP 3.23, HBA 8, HBD 3, PSA 128, QED 0.33
Compound (SMILES): C[C@H](CO)Nc1cc(NS(N)(=O)=O)nc(SCc2ccccc2)n1
InChIKey: QIYBPAHAFRUJCV-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 1.18, HBA 7, HBD 4, PSA 130.23, QED 0.41
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2ccccc2)n1
InChIKey: DDXLDICGEKWGSY-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.53, ALogP 1.78, HBA 7, HBD 3, PSA 107.45, QED 0.44
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1
InChIKey: DECPOGZAHNWCCQ-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 470.53, ALogP 2.37, HBA 9, HBD 3, PSA 122.03, QED 0.32
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: NRRSGTIRDLBPLB-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 486.98, ALogP 2.89, HBA 9, HBD 3, PSA 122.03, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2cccc(Cl)c2F)n1
InChIKey: DLXZKQCNTIPINT-SNVBAGLBSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.96, ALogP 2.57, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: WWPWKWJTPISSCQ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 491.01, ALogP 1.92, HBA 8, HBD 4, PSA 119.48, QED 0.31
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: KSNXUQRPDJFHTM-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.52, ALogP 2.2, HBA 7, HBD 3, PSA 107.45, QED 0.4
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: RGVHAQJTGULLAX-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 461.97, ALogP 2.72, HBA 7, HBD 3, PSA 107.45, QED 0.39
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: PXRZFKNGQMUYCZ-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 459.54, ALogP 2.59, HBA 7, HBD 3, PSA 107.45, QED 0.39
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: ZYCHLELHVSMDDI-CYBMUJFWSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 473.57, ALogP 2.98, HBA 7, HBD 3, PSA 107.45, QED 0.38
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1
InChIKey: CWSXHDBZSCOEHO-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.54, ALogP 1.83, HBA 8, HBD 3, PSA 116.68, QED 0.37
Compound (SMILES): C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1
InChIKey: MSDQKJCHBXZYQG-GFCCVEGCSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL-8 from human recombinant CXCR2 receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492, ALogP 2.34, HBA 8, HBD 3, PSA 116.68, QED 0.36
Compound (SMILES): CCCCc1cn(CC(=O)N[C@H]2CCOC2=O)nn1
InChIKey: CTKZPRQKMHPAQX-JTQLQIEISA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at LasR in Pseudomonas aeruginosa reporter strain
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 266.3, ALogP 0.05, HBA 6, HBD 1, PSA 86.11, QED 0.74
Compound (SMILES): Nc1cccc(-n2cc(CCC(=O)N[C@H]3CCOC3=O)nn2)c1
InChIKey: FPMBWWVLLUEWGR-ZDUSSCGKSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Antagonist activity at LasR in Pseudomonas aeruginosa reporter strain
Measurement: IC50 = 4030 nM (pChEMBL 5.389999866485596)
Descriptors: MW 315.33, ALogP 0.21, HBA 7, HBD 2, PSA 112.13, QED 0.6
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: OBCLASMEKFCULV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 658.15, ALogP 6.56, HBA 9, HBD 2, PSA 121.15, QED 0.14
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: WQLUUKSZHSICTA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 52.8 nM (pChEMBL 7.28000020980835)
Descriptors: MW 672.18, ALogP 6.95, HBA 9, HBD 2, PSA 121.15, QED 0.13
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: JMBDUGUBNUJHAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 686.2, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3ccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)cc3)cc(=O)c2c(OC)c1OC
InChIKey: PGNONTQJYACCOC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: AIDUIQUGINXQDF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 658.15, ALogP 6.56, HBA 9, HBD 2, PSA 121.15, QED 0.14
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: NYWLZADYCPAMIA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 672.18, ALogP 6.95, HBA 9, HBD 2, PSA 121.15, QED 0.13
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: PTARNCBWLXCSJW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 686.21, ALogP 7.34, HBA 9, HBD 2, PSA 121.15, QED 0.12
Compound (SMILES): COc1cc2oc(-c3cccc(OCC(=O)NCCCCCCNc4c5c(nc6cc(Cl)ccc46)CCCC5)c3)cc(=O)c2c(OC)c1OC
InChIKey: FADJQYHZGWQLHV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman spectrophotometric method
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 700.23, ALogP 7.73, HBA 9, HBD 2, PSA 121.15, QED 0.11
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Oc2ccc(C(F)(F)F)cc2)C(C)C)ccc1OC
InChIKey: OXUZVSMBKBOOGX-NBGIEHNGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 524.58, ALogP 4.65, HBA 6, HBD 1, PSA 69.26, QED 0.41
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC
InChIKey: HEBOCTIWHACMIH-JYFHCDHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of plasma by TR-FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 470.61, ALogP 3.77, HBA 6, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@H]2OCc2ccccc2)C(C)C)ccc1OC
InChIKey: HEBOCTIWHACMIH-ZEQKJWHPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 470.61, ALogP 3.77, HBA 6, HBD 1, PSA 69.26, QED 0.45
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(OC)c2)C(C)C)ccc1OC
InChIKey: CZAMPUPYSSGHRM-WNCULLNHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyl-4-trifluoromethylcoumarin as fluorometric substrate
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 500.64, ALogP 3.77, HBA 7, HBD 1, PSA 78.49, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(Oc3ccccc3)c2)C(C)C)ccc1OC
InChIKey: WHRQSTQRIJWMMG-QVWWMRLHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 562.71, ALogP 5.56, HBA 7, HBD 1, PSA 78.49, QED 0.24
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3ccccc3)c2)C(C)C)ccc1OC
InChIKey: SLZAUJBJBWFYSU-BHDXBOSCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of plasma by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 546.71, ALogP 5.43, HBA 6, HBD 1, PSA 69.26, QED 0.27
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-n3cccc3)c2)C(C)C)ccc1OC
InChIKey: JQBSHVXVLBXSPW-FREGXXQWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using 7-benzyl-4-trifluoromethylcoumarin as fluorometric substrate
Measurement: IC50 <= 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 535.69, ALogP 4.56, HBA 7, HBD 1, PSA 74.19, QED 0.31
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3cccc(C)c3)c2)C(C)C)ccc1OC
InChIKey: GYURMHJSNYXVEG-BZKUTMRRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 560.74, ALogP 5.74, HBA 6, HBD 1, PSA 69.26, QED 0.25
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3cccc(OC)c3)c2)C(C)C)ccc1OC
InChIKey: TWXVJJRDRDVKPK-RYCFQHDISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 576.73, ALogP 5.44, HBA 7, HBD 1, PSA 78.49, QED 0.24
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc(-c3ccccc3OC)c2)C(C)C)ccc1OC
InChIKey: ZXIXVMRSLAFZBL-QPQHGXMVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 576.73, ALogP 5.44, HBA 7, HBD 1, PSA 78.49, QED 0.24
Compound (SMILES): CCOc1ccccc1-c1cccc(CO[C@@H]2CNC[C@H]2CN(C(=O)c2ccc(OC)c(OCCCOC)c2)C(C)C)c1
InChIKey: YHEKFHIAOXVZPM-ZBWWXOROSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 590.76, ALogP 5.83, HBA 7, HBD 1, PSA 78.49, QED 0.21
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2cccc3ccccc23)C(C)C)ccc1OC
InChIKey: MWUXVVAULYIYOG-FREGXXQWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 520.67, ALogP 4.92, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OCc2ccc3ccccc3c2)C(C)C)ccc1OC
InChIKey: DLFKNBONDZVPRD-BHBYDHKZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 520.67, ALogP 4.92, HBA 6, HBD 1, PSA 69.26, QED 0.32
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)Nc2cccc(OC)c2)C(C)C)ccc1OC
InChIKey: DTTGWYKEEOKCGM-HFZDXXHNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 529.63, ALogP 3.81, HBA 8, HBD 2, PSA 107.59, QED 0.38
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-JYFHCDHNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2OC(=O)NCc2ccccc2)C(C)C)ccc1OC
InChIKey: WGHJKYWWSVIRLL-BVAGGSTKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 513.64, ALogP 3.48, HBA 7, HBD 2, PSA 98.36, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2)C(C)C)ccc1OC
InChIKey: UMEJXUAINGSNSP-RPLLCQBOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 527.66, ALogP 3.82, HBA 7, HBD 1, PSA 89.57, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N2CCCC2)C(C)C)ccc1OC
InChIKey: TTXDVWYBUVWJCA-NZQKXSOJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 477.6, ALogP 2.78, HBA 7, HBD 1, PSA 89.57, QED 0.49
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2ccco2)C(C)C)ccc1OC
InChIKey: USOFPMYUJNNUSD-GBXCKJPGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 503.6, ALogP 3.07, HBA 8, HBD 2, PSA 111.5, QED 0.4
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)NCc2nccs2)C(C)C)ccc1OC
InChIKey: AMZSQJDRXBVKAV-SIKLNZKXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.65, ALogP 2.93, HBA 9, HBD 2, PSA 111.25, QED 0.39
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2cccc3ccccc23)C(C)C)ccc1OC
InChIKey: HNDOBUBQRPNXBD-JTSJOTPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in presence of plasma by TR-FRET assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 577.72, ALogP 4.97, HBA 7, HBD 1, PSA 89.57, QED 0.29
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2cccc3c2OCO3)C(C)C)ccc1OC
InChIKey: AFYPLINLBJMZDZ-WNCULLNHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 571.67, ALogP 3.55, HBA 9, HBD 1, PSA 108.03, QED 0.36
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2nc3ccccc3s2)C(C)C)ccc1OC
InChIKey: NHWKJCHVHGEEBJ-BKMJKUGQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 584.74, ALogP 4.43, HBA 9, HBD 1, PSA 102.46, QED 0.29
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2-n2cccc2)C(C)C)ccc1OC
InChIKey: LBNOKRYWBYBRSI-JTSJOTPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 592.74, ALogP 4.61, HBA 8, HBD 1, PSA 94.5, QED 0.27
Compound (SMILES): COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2OC(=O)N(C)Cc2ccccc2N2CCCC2)C(C)C)ccc1OC
InChIKey: AVSGFIKKJYKTKT-JTSJOTPCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin by TR-FRET assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 596.77, ALogP 4.42, HBA 8, HBD 1, PSA 92.81, QED 0.32
Compound (SMILES): COc1ccc(Cn2c(=O)cc(CCN3CCOCC3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIKey: NGXQGGDGQZUDRM-FQEVSTJZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 514.03, ALogP 2.34, HBA 9, HBD 1, PSA 92.95, QED 0.49
Compound (SMILES): COc1ccc(Cn2c(=O)cc(-c3nccn3C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIKey: KYRQIIVLDAOATK-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 480.96, ALogP 2.86, HBA 9, HBD 1, PSA 98.3, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(=O)cc(-c3ccccn3)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIKey: MKENMLADARUDLW-KRWDZBQOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 477.95, ALogP 3.52, HBA 8, HBD 1, PSA 93.37, QED 0.45
Compound (SMILES): COc1ccc(Cn2c(=O)cc(C)c3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIKey: QLSMZPSUVVCQRD-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 414.89, ALogP 2.77, HBA 7, HBD 1, PSA 80.48, QED 0.69
Compound (SMILES): COc1ccc(Cn2c(=O)ccc3cnc(N4CCC[C@H]4CO)nc32)cc1Cl
InChIKey: MEKSVWXYQICRDX-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 400.87, ALogP 2.46, HBA 7, HBD 1, PSA 80.48, QED 0.71
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)CCN2CCOCC2)cc1Cl
InChIKey: YNNKKCCWMQZSKY-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 490, ALogP 2.62, HBA 9, HBD 2, PSA 100.05, QED 0.49
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2nccn2C)cc1Cl
InChIKey: BDRSPEXYLARNMD-HNNXBMFYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.93, ALogP 2.68, HBA 9, HBD 2, PSA 105.4, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2ccccn2)cc1Cl
InChIKey: FMDARWYFNBYNKW-INIZCTEOSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.93, ALogP 3.34, HBA 8, HBD 2, PSA 100.47, QED 0.5
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(C)=O)cc1Cl
InChIKey: ZKVBUXINNNFHDQ-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 390.87, ALogP 2.91, HBA 7, HBD 2, PSA 87.58, QED 0.7
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C=O)cc1Cl
InChIKey: BGWWPPIKYCSEDY-AWEZNQCLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 376.84, ALogP 2.52, HBA 7, HBD 2, PSA 87.58, QED 0.72
Compound (SMILES): COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl
InChIKey: DCPRQVBIYYJVHB-SFHVURJKSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibition of canine lung PDE5 using [3H]cGMP incubated for 30 mins by scintillation analysis
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 543.02, ALogP 3.97, HBA 10, HBD 2, PSA 115.27, QED 0.34
Compound (SMILES): CC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: TVFCVNBUZRJAPZ-DOEKTCAHSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 412.58, ALogP 5.86, HBA 2, HBD 1, PSA 46.33, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)CN(C(=O)C(C)Cc1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: GGNGUISEUVORTR-XGCAABAXSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 414.59, ALogP 5.94, HBA 2, HBD 1, PSA 46.33, QED 0.47
Compound (SMILES): CC(C)CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: ULIMMHZXSYKOCE-RRPNLBNLSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 397.56, ALogP 6.93, HBA 1, HBD 0, PSA 20.31, QED 0.4
Compound (SMILES): CC(C)C[C@@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: TVFCVNBUZRJAPZ-FXVJXKIMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 412.58, ALogP 5.86, HBA 2, HBD 1, PSA 46.33, QED 0.5
Compound (SMILES): CN[C@@H](CC(C)C)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: SUHFVDUYHGMSMZ-RZDMPUFOSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 426.6, ALogP 6.12, HBA 2, HBD 1, PSA 32.34, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)NC(C)=O
InChIKey: JGCSUNNEQARNBC-AGMJPXHESA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 454.61, ALogP 6.04, HBA 2, HBD 1, PSA 49.41, QED 0.43
Compound (SMILES): CC[C@@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: ZLMBOBBDZNNAHD-CBTSXZFNSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 412.58, ALogP 5.86, HBA 2, HBD 1, PSA 46.33, QED 0.5
Compound (SMILES): N[C@@H](CC1CCCCC1)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIKey: NRTYDMBGKZXRKL-LOAGWBBBSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 452.64, ALogP 6.79, HBA 2, HBD 1, PSA 46.33, QED 0.41
Compound (SMILES): N[C@H](CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1)C1CCCCC1
InChIKey: WRFDSTMXFPTYPP-ZGIBFIJWSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) transfected into cells assessed as cAMP accumulation by HTRF assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 438.62, ALogP 6.4, HBA 2, HBD 1, PSA 46.33, QED 0.46
Compound (SMILES): C[C@]12C=CC(=O)C=C1[C@@]1(CO1)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: GFNJDRLFFJDJAC-FLVPGIQOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@]2(C)C1=CC(=O)[C@@H]1O[C@@H]12
InChIKey: ACZFVFMOZUAEEW-XXWSGHEVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 312.41, ALogP 3.24, HBA 3, HBD 0, PSA 46.67, QED 0.65
Compound (SMILES): C=C1C[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@@]2(C)C=CC(=O)C=C12
InChIKey: NFDPYPMRHKQTDM-NHWXPXPKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome aromatase expressed in human MCF7 cells using [1beta-3H] androstenedione as substrate after 1 hr by liquid scintillation counting
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.43, ALogP 3.82, HBA 2, HBD 1, PSA 37.3, QED 0.74