lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CCc2ccc(O)c(O)c2)cc1O
InChIKey: FYULQBSQDOYPJQ-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 58470 nM (pChEMBL 4.230000019073486)
Descriptors: MW 246.26, ALogP 2.29, HBA 4, HBD 4, PSA 80.92, QED 0.63
Compound (SMILES): Oc1cc(Br)c(CCc2cc(O)c(O)cc2Br)cc1O
InChIKey: YGXJWTJUEMFNHI-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 21210 nM (pChEMBL 4.670000076293945)
Descriptors: MW 404.05, ALogP 3.82, HBA 4, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)CCCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: XKZVFAGAEYLNRB-YTTGMZPUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 574.8, ALogP 7.53, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): CCC(CC)(c1ccc(OCC(=O)C(C)(C)Cc2ccc3ccccc3c2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: JKLDGDSEXKXXJR-XIFFEERXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 582.78, ALogP 7.51, HBA 5, HBD 2, PSA 75.99, QED 0.16
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)CCCCc2ccccc2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: YGXFGTDIDZHFRB-GYXLRUHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 576.82, ALogP 7.32, HBA 5, HBD 3, PSA 79.15, QED 0.15
Compound (SMILES): CCC(CC)(c1ccc(OCC(O)C(C)(C)Cc2ccc3ccccc3c2)c(C)c1)c1ccc(OC[C@@H](O)CO)c(C)c1
InChIKey: AMKXEBDVWDALOO-LUEXLKCISA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Vitamin-D activity at VDR receptor in human HL60 cells assessed as induction of cell differentiation by NBT reduction assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 584.8, ALogP 7.3, HBA 5, HBD 3, PSA 79.15, QED 0.14
Compound (SMILES): CCC(CC)(c1ccc(OC[C@@H](O)CO)c(C)c1)c1ccc(O[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2O)c(C)c1
InChIKey: QKFKTNTYGRUDMC-LYVYPOQBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Mus musculus
UniProt: P19091
Assay: Antiandrogen activity against androgen receptor in androgen-dependent mouse SC3 cells assessed as inhibition of testosterone-induced cell proliferation by WST1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 577.72, ALogP 4.9, HBA 7, HBD 3, PSA 108.69, QED 0.28
Compound (SMILES): O=C(CCl)Nc1ccc(-c2nc(O)cc(CCl)n2)nc1
InChIKey: GMVTYGJRSLQMKG-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 313.14, ALogP 2.16, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): Cc1nc(-c2ccc(NC(=O)CCl)cn2)nc(O)c1F
InChIKey: UXNNZCZIBVBREP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 296.69, ALogP 1.87, HBA 5, HBD 2, PSA 88, QED 0.84
Compound (SMILES): C=CCOc1nc(-c2ccc(N)cn2)nc(C)c1CC
InChIKey: DNDWMGBJOGKNSP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.34, ALogP 2.56, HBA 5, HBD 1, PSA 73.92, QED 0.85
Compound (SMILES): O=c1cc(C[S+]([O-])C2CCCCC2)occ1O
InChIKey: WXJSMRDBFICSTC-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 79030 nM (pChEMBL 4.099999904632568)
Descriptors: MW 256.32, ALogP 1.93, HBA 4, HBD 1, PSA 73.5, QED 0.84
Compound (SMILES): CCCCCS(=O)(=O)Cc1cc(=O)c(O)co1
InChIKey: UACDSNSSLNPVNN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 76600 nM (pChEMBL 4.119999885559082)
Descriptors: MW 260.31, ALogP 1.45, HBA 5, HBD 1, PSA 84.58, QED 0.78
Compound (SMILES): CCCCCCS(=O)(=O)Cc1cc(=O)c(O)co1
InChIKey: BUQYFIXVECYNAL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 49150 nM (pChEMBL 4.309999942779541)
Descriptors: MW 274.34, ALogP 1.84, HBA 5, HBD 1, PSA 84.58, QED 0.77
Compound (SMILES): O=c1cc(CS(=O)(=O)C2CCCCC2)occ1O
InChIKey: WGXZWADIDPNZKH-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase after 20 mins by microplate reader analysis
Measurement: IC50 = 69010 nM (pChEMBL 4.159999847412109)
Descriptors: MW 272.32, ALogP 1.59, HBA 5, HBD 1, PSA 84.58, QED 0.9
Compound (SMILES): O=c1ccc2cccnc2n1O
InChIKey: KAVCEKUOAXQRPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 162.15, ALogP 0.63, HBA 4, HBD 1, PSA 55.12, QED 0.58
Compound (SMILES): COc1cc(C(F)(F)F)nc(-c2ccc(N)cn2)n1
InChIKey: NUIWJKDJSKMUSZ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.21, ALogP 2.15, HBA 5, HBD 1, PSA 73.92, QED 0.9
Compound (SMILES): C=CCOc1nc(-c2ccc(N)cn2)nc(C)c1Cl
InChIKey: ZVEUYESFFDDKJJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 276.73, ALogP 2.65, HBA 5, HBD 1, PSA 73.92, QED 0.87
Compound (SMILES): CCOc1cc(C(F)(F)F)nc(-c2ccc(N)cn2)n1
InChIKey: ZRCWDDPTQHZGHR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha in human U251 cells under hypoxic condition by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 284.24, ALogP 2.54, HBA 5, HBD 1, PSA 73.92, QED 0.94
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: QANJTFCNOSLQBM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B4
Assay: Inhibition of PLK3
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 588.59, ALogP 3.77, HBA 10, HBD 2, PSA 140.73, QED 0.46
Compound (SMILES): Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C(=O)N5CCNCC5)CC4)ccc3OC(F)(F)F)ncc1CC2
InChIKey: IBSIAJWPXJVSHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 600.61, ALogP 1.86, HBA 10, HBD 3, PSA 146.77, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c2)CC1
InChIKey: ASPGNMNPVXBVLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 730.8, ALogP 6.77, HBA 9, HBD 2, PSA 114.43, QED 0.16
Compound (SMILES): COc1ccc(Cn2nc(C(N)=O)c3c2-c2nc(Nc4cc(N5CCNCC5)ccc4OC(F)(F)F)ncc2CC3)cc1
InChIKey: TXYKZQNORAPDGI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 594.6, ALogP 3.65, HBA 10, HBD 3, PSA 132.45, QED 0.28
Compound (SMILES): Nc1nc2c(O)cccc2s1
InChIKey: PFQJPSASUCHKRO-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of His-tagged-truncated human PDK1 preincubated with substrate biotinylated-AKT3 for 30 mins measured after 3 hrs by Scintillation proximity assay
Measurement: IC50 = 256000 nM (pChEMBL 3.5899999141693115)
Descriptors: MW 166.2, ALogP 1.58, HBA 4, HBD 2, PSA 59.14, QED 0.62
Compound (SMILES): CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O
InChIKey: SWFJAJRDLUUIOA-IBCQBUCCSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Compound was evaluated for Kinetic constant for viral thymidine kinase of Herpes simplex virus (HSV) -1
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 274.25, ALogP -1.31, HBA 6, HBD 3, PSA 104.55, QED 0.63
Compound (SMILES): CCc1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: AEKFDKPWFMZFSX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by NMR titration assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 226.28, ALogP 3.61, HBA 1, HBD 1, PSA 37.3, QED 0.87
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCCc3cc(C(O)(CCN4CCOCC4)c4ccc(Cl)cc4)ccc3Cl)cc2)cc1
InChIKey: CYNBHDONBLRMMT-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 606.55, ALogP 6.94, HBA 5, HBD 2, PSA 79.23, QED 0.19
Compound (SMILES): O=C(O)c1ccc(-c2ccc(OCCc3cc(C(O)(CCN4CCOCC4)c4ccc(Br)cc4)ccc3Cl)cc2)cc1
InChIKey: BLSOYCQPNQMTPH-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 651, ALogP 7.05, HBA 5, HBD 2, PSA 79.23, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C(O)(CCN2CCOCC2)c2ccc(Cl)c(CCOc3ccc(-c4ccc(C(=O)O)cc4)cc3)c2)cc1
InChIKey: DKTLTMZXRUAZAB-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 628.21, ALogP 7.58, HBA 5, HBD 2, PSA 79.23, QED 0.18
Compound (SMILES): CC(C)(C)c1ccc(C(O)(CCN2CCCC2)c2ccc(Cl)c(CCOc3ccc(-c4ccc(C(=O)O)cc4)cc3)c2)cc1
InChIKey: SKKNHOXGOILCBV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 by fluorescence polarization assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 612.21, ALogP 8.35, HBA 4, HBD 2, PSA 70, QED 0.18
Compound (SMILES): c1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: BFLIOKCEGCUTNH-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 210.24, ALogP 3.57, HBA 3, HBD 1, PSA 38.06, QED 0.7
Compound (SMILES): CC1(C)[C@@H](OC(=O)CN)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.Cl
InChIKey: JCMKEVXXLFLBFM-LQMROMBFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 527.75, ALogP 5.92, HBA 5, HBD 2, PSA 106.69, QED 0.44
Compound (SMILES): C[C@H](N)C(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C.Cl
InChIKey: TYSSWIVGCOGDNP-BFCASQNWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 23980 nM (pChEMBL 4.619999885559082)
Descriptors: MW 541.77, ALogP 6.31, HBA 5, HBD 2, PSA 106.69, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: YAWANXGADKFCKF-GWLKGNTBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 19790 nM (pChEMBL 4.699999809265137)
Descriptors: MW 541.77, ALogP 6.01, HBA 6, HBD 1, PSA 95.69, QED 0.44
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.Cl
InChIKey: RWOWZMJXFUZILF-YZNCKJOXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 20760 nM (pChEMBL 4.679999828338623)
Descriptors: MW 555.8, ALogP 6.4, HBA 6, HBD 1, PSA 95.69, QED 0.41
Compound (SMILES): COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](C)N)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: PFILNRFHVVERBY-SGIMCEGQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate after 20 mins measured for 1 min interval for 30 mins by Ellman's method
Measurement: Ki = 17670 nM (pChEMBL 4.75)
Descriptors: MW 555.8, ALogP 6.4, HBA 6, HBD 1, PSA 95.69, QED 0.41
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1nnco1
InChIKey: OJUNTGQGOBJANH-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 611.18, ALogP 7.15, HBA 5, HBD 0, PSA 62.47, QED 0.31
Compound (SMILES): Cc1nnc(C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)o1
InChIKey: IAJYKESLIPSTPI-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 625.2, ALogP 7.46, HBA 5, HBD 0, PSA 62.47, QED 0.3
Compound (SMILES): Cc1nc(C(C)(C)C2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)no1
InChIKey: OJRQPZOLXCDUKG-VEPNZUSMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 625.2, ALogP 7.46, HBA 5, HBD 0, PSA 62.47, QED 0.3
Compound (SMILES): Cc1cnc(C(C)(C)[C@H]2CC3(CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)c3cc(Cl)c(C)cc32)o1
InChIKey: VNUBQNKDVWXUFW-GKRYNVPLSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 624.22, ALogP 8.06, HBA 4, HBD 0, PSA 49.58, QED 0.29
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)CC2C(C)(C)c1cnn[nH]1
InChIKey: VHZRLOCLGKGRGG-QDSWCARHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 610.19, ALogP 6.88, HBA 4, HBD 1, PSA 65.12, QED 0.35
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: UELIGXHMBSCNLD-REUBFRLUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 624.22, ALogP 6.89, HBA 5, HBD 0, PSA 54.26, QED 0.32
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CCN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: MCMTZESNVUUXPH-WBJKNQCFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 638.25, ALogP 7.28, HBA 5, HBD 0, PSA 54.26, QED 0.3
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CN(C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: YOVYFFNNBORHTK-LXQNXJGFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 652.23, ALogP 6.28, HBA 6, HBD 0, PSA 63.49, QED 0.33
Compound (SMILES): Cc1cc2c(cc1Cl)C1(CCN(C(=O)[C@@H]3CC(N(C)C4CCOCC4)C[C@H]3c3ccc(F)cc3F)CC1)C[C@@H]2C(C)(C)c1ncnn1C
InChIKey: SOYXIWFQNXVTEV-DTTGCUBOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human MC4 receptor
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 680.28, ALogP 7.05, HBA 6, HBD 0, PSA 63.49, QED 0.28
Compound (SMILES): C=CCC(=C)/C=C/[C@@](C)(O)[C@H]1O[C@@H]2C[C@@H]3O[C@@H]4C[C@@H]5O[C@@H]6C[C@@H]7O[C@@H]8C[C@@H]9O[C@@H]%10C[C@@H]%11O[C@](C)(CCO)[C@@H](O)C[C@H]%11O[C@H]%10C[C@H]9O[C@H]8CC[C@@]7(C)O[C@@]6(C)CC[C@H](C)[C@H]5O[C@H]4[C@@H](O)[C@@]3(C)O[C@H]2CC1=C
InChIKey: CNNCDXZYIDBDPG-VOUFGAANSA-N
Target: Ras-related protein Rap-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62834
Assay: Binding affinity to RAP1A in human RBC membrane by surface plasmon resonance analysis with inverted configuration
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 983.25, ALogP 5.41, HBA 15, HBD 4, PSA 182.45, QED 0.19
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CNC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FBMBOYIAABAHBY-CRQDCTOPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 83.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1317.77
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: VSKWERSNNUNXQX-QOUUKBQPSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1315.79
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: LURNCMWQTJHIKY-FEVLCNIXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1329.82
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(=O)C(C)(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: WZEWJNQACDFAJM-AKJITINHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1343.85
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC#N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AOJSPTDRNYDUQW-KSISVUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 1227.64
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC#N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JXGPCIFTVXIJMH-VNHFGJPGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1241.67
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NXOCQSCDLIQYIV-WSLSKZGMSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 1217.65
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: BHDHIARYCQASQQ-KSISVUKISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1231.68
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CFZGCDHAFXNPIA-VNHFGJPGSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1245.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: GBAVOQOMIYSWGW-JHWHNHJXSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1259.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: JHDKMJRBYZAZFR-SIGFPMBQSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 1245.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HFDMYHJKNGVKIE-LBPKNPAYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1259.73
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AGLUDUFTKVGATK-XNVTVEHKSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1273.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: NTCNSGCBWAFMKR-SLLSXFAUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1287.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: SRXFGKMXZMEZJK-JSWFPZAHSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1273.76
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: CAMBTDVLDLKKLD-VRTQZOCDSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 65.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1287.78
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: ABRYBDDKUCSTFO-KRSXXQRDSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 1301.81
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: PTAMDDBGJFEMQE-NIIRDHPOSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to cyclophilin A by ELISA
Measurement: IC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1315.84
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: AQHMBDAHQGYLIU-XNFHFXFQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 1321.82
Compound (SMILES): COc1ccc(CCNC(=O)CSc2nc3ccc(Nc4nc(N5CCCCC5)nc(N5CCCCC5)n4)cc3s2)cc1OC
InChIKey: UHWNBAWBSGYSFV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 using peptide substrate Rh-EVNLDAEFKQuencher by fluorescence resonance energy transfer (FRET) assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 648.86, ALogP 5.67, HBA 12, HBD 2, PSA 117.63, QED 0.19
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCCCC5)nc(N5CCCCC5)n4)cc3s2)cc1
InChIKey: UNISJYONOYUCGF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 604.81, ALogP 6.34, HBA 11, HBD 2, PSA 108.4, QED 0.2
Compound (SMILES): COc1ccc(OC)c(NC(=O)CSc2nc3ccc(Nc4nc(N5CCCCC5)nc(N5CCCCC5)n4)cc3s2)c1
InChIKey: AOMWCAMPIOUYDM-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 620.81, ALogP 5.95, HBA 12, HBD 2, PSA 117.63, QED 0.2
Compound (SMILES): CCOc1ccc(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)cc1
InChIKey: JACTXZKBKIWVDZ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 608.75, ALogP 4.03, HBA 13, HBD 2, PSA 126.86, QED 0.25
Compound (SMILES): O=C(CSc1nc2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2s1)N1c2ccccc2CCc2ccccc21
InChIKey: LJZCVHQWGJVSSK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 666.83, ALogP 5.45, HBA 12, HBD 1, PSA 108.84, QED 0.22
Compound (SMILES): Cc1cc(C)c(NC(=O)CSc2nc3ccc(Nc4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3s2)c(C)c1
InChIKey: GUMMGYVJWPVMHD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 by FRET assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 606.78, ALogP 4.55, HBA 12, HBD 2, PSA 117.63, QED 0.28
Compound (SMILES): CCc1ccc(Nc2nc3ccccc3o2)cc1
InChIKey: KKIDKWUGBUWNPR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 238.29, ALogP 4.13, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Clc1ccc2oc(Nc3ccccc3)nc2c1
InChIKey: YWNAVPSABPGECL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 244.68, ALogP 4.22, HBA 3, HBD 1, PSA 38.06, QED 0.73
Compound (SMILES): CCc1ccc(Nc2nc3cc(Cl)ccc3o2)cc1
InChIKey: CKVTZZTZMCGPHV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 272.74, ALogP 4.79, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): Cc1ccc2oc(Nc3ccccc3)nc2c1
InChIKey: SJERMAXXFIXBCQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 224.26, ALogP 3.88, HBA 3, HBD 1, PSA 38.06, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc2nc(-c3ccc(Br)cc3)[nH]c2c1
InChIKey: BVCIXSXAQCFYCV-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 351.23, ALogP 3.4, HBA 3, HBD 1, PSA 62.82, QED 0.77
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccc(O)c1
InChIKey: JLTWETSIZOXFEN-SSZFMOIBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.35, ALogP 1.98, HBA 3, HBD 3, PSA 70.64, QED 0.45
Compound (SMILES): NC(=S)N/N=C(\c1cccc(O)c1)c1cccc(Br)c1
InChIKey: ZDBKSZKTCPOBFR-LGMDPLHJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Covalent/reversible inhibition of human liver cathepsin-L using Z-FR-AMC as substrate preincubated for 5 mins followed by substrate addition measured at 15 sec interval for 5 mins by Morrison's equation analysis
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 350.24, ALogP 2.74, HBA 3, HBD 3, PSA 70.64, QED 0.45
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Cl)cc1
InChIKey: ZGOLNEGJSWABJV-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccccc1Cl
InChIKey: JCSMGKUUEBFEAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 282.73, ALogP 4.14, HBA 2, HBD 1, PSA 41.99, QED 0.77
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N(CCO)CCO)C[C@@H]1c1ccc(F)cc1
InChIKey: HVUWPNYSILBPFH-PKTZIBPZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 607.57, ALogP 4.47, HBA 4, HBD 2, PSA 84.32, QED 0.43
Compound (SMILES): CC(=O)N1CCN(C(=O)N2C[C@H](c3ccc(F)cc3)[C@@H](N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1
InChIKey: MUTUVLXBJKMVKT-RPBOFIJWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 630.6, ALogP 5.35, HBA 3, HBD 0, PSA 64.17, QED 0.43
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccc(F)cc1
InChIKey: KFKDZZIVWULHSW-RPWUZVMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human neurokinin NK1 receptor expressed in CHO cell
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 666.66, ALogP 4.76, HBA 4, HBD 0, PSA 81.24, QED 0.43
Compound (SMILES): CN(C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CN(C(=O)N2CCN(S(C)(=O)=O)CC2)C[C@@H]1c1ccccc1
InChIKey: OODKXOYCJOQMHH-RPWUZVMVSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [3H]SR142801 from human neurokinin NK3 receptor expressed in HEK293-EBNA cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 648.67, ALogP 4.63, HBA 4, HBD 0, PSA 81.24, QED 0.44
Compound (SMILES): CC(C)(C)C(=O)N(Cc1cnc2cc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C[C@@H]1CCc2ccccc21
InChIKey: HXOAXKOSZJSDKA-HUBRWUETSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 530.67, ALogP 5.72, HBA 4, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)N(Cc1ccc2nc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C[C@@H]1CCc2ccccc21
InChIKey: BVIMNXCPSGSFBX-HUBRWUETSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 530.67, ALogP 5.72, HBA 4, HBD 1, PSA 75.19, QED 0.37
Compound (SMILES): CC(C)(C)C(=O)N(Cc1cnc2nc3c(cc2c1)C[C@@]1(C3)C(=O)Nc2ncccc21)C[C@@H]1CCc2ccccc21
InChIKey: MZKIBIWRBMOAQH-KATKFWMUSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 531.66, ALogP 5.12, HBA 5, HBD 1, PSA 88.08, QED 0.4
Compound (SMILES): CCc1ccc(Nc2nc3cc(C)ccc3o2)cc1
InChIKey: NQAKLIGQCZLYKC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 252.32, ALogP 4.44, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CCc1ccccc1Nc1nc2cc(C)ccc2o1
InChIKey: KQXHDGZITMHOPQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 252.32, ALogP 4.44, HBA 3, HBD 1, PSA 38.06, QED 0.75
Compound (SMILES): CSc1ccc(Nc2nc3cc(C)ccc3o2)cc1
InChIKey: GUNWAIFOGUMWBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48999
Assay: Inhibition of 5-lipoxygenase in BALB/c mouse BMMC assessed as LTC4 release after 20 mins by enzyme immunoassay
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 270.36, ALogP 4.6, HBA 4, HBD 1, PSA 38.06, QED 0.71
Compound (SMILES): NC(=S)N/N=C(/c1ccccc1)c1cccs1
InChIKey: BIJPAYLETJIPNE-KAMYIIQDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 261.38, ALogP 2.33, HBA 3, HBD 2, PSA 50.41, QED 0.51
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1sccc1Br
InChIKey: USHGMXGGRQMWTI-YBEGLDIGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 369.7 nM (pChEMBL 6.429999828338623)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): NC(=S)N/N=C(/c1cccc(Br)c1)c1cc(Br)cs1
InChIKey: BXOGHBAVDYTIQI-WJDWOHSUSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human liver cathepsin L after 5 mins by microplate reader analysis
Measurement: IC50 = 814.5 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.17, ALogP 3.86, HBA 3, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1ccc(Cl)nc1
InChIKey: BNPRJWOKEVYJIT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 283.72, ALogP 3.54, HBA 3, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): O=C(Nc1cccc2cccnc12)c1cncc(Br)c1
InChIKey: ZQSXDZKZFCDQSE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 208.8 nM (pChEMBL 6.679999828338623)
Descriptors: MW 328.17, ALogP 3.64, HBA 3, HBD 1, PSA 54.88, QED 0.78
Compound (SMILES): O=C(Nc1cnc2ccccc2c1)c1ccccc1
InChIKey: XZXJACMRMJRBMY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 107.2 nM (pChEMBL 6.96999979019165)
Descriptors: MW 248.29, ALogP 3.49, HBA 2, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIKey: DAUWYVUKZMSMCP-NFSGFYSESA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 729.75, ALogP 7.99, HBA 13, HBD 5, PSA 243.12, QED 0.05
Compound (SMILES): Cc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)c2N)c(S(=O)(=O)O)c1
InChIKey: YQRCCACEVOHSDF-JYZMYSRCSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 588.61, ALogP 7.36, HBA 12, HBD 5, PSA 238.1, QED 0.08
Compound (SMILES): CS(=O)(=O)c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(N)c6cc(S(=O)(=O)O)ccc56)cc4)cc3)ccc(N)c2c1
InChIKey: JHDYZZFDVVWMOD-NFSGFYSESA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 650.74, ALogP 8.31, HBA 10, HBD 3, PSA 189.99, QED 0.09
Compound (SMILES): Nc1cc(N)c(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIKey: ZPTZVNALDNIANP-GMHCBVOVSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 636.65, ALogP 8.41, HBA 12, HBD 5, PSA 238.1, QED 0.06
Compound (SMILES): CS(=O)(=O)c1cc2ccc(Nc3ccccc3)cc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIKey: ZDUJSIQADFMAOQ-QYGUTFKISA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 657.71, ALogP 9.59, HBA 10, HBD 4, PSA 173.37, QED 0.11
Compound (SMILES): CS(=O)(=O)c1cc2cc(Nc3ccccc3)ccc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1
InChIKey: UVPMHPCYOANJJT-QYGUTFKISA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 657.71, ALogP 9.59, HBA 10, HBD 4, PSA 173.37, QED 0.11
Compound (SMILES): Cc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIKey: NOFURVVUAXWPPB-NFSGFYSESA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 777.82, ALogP 7.84, HBA 13, HBD 6, PSA 279.03, QED 0.05
Compound (SMILES): Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc(S(=O)(=O)c4ccc(/N=N/c5c(O)ccc6cccc(S(=O)(=O)O)c56)cc4)cc3)c(O)c12
InChIKey: BHUDDCVUAVZQAL-VHJMTFITSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZVD8
Assay: Inhibition of PHLPP2 phosphatase domain expressed in Escherichia coli
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 813.83, ALogP 6.39, HBA 15, HBD 6, PSA 313.17, QED 0.05
Compound (SMILES): COCCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: RDCUZWVELSAOBC-IHLOFXLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using midazolam as substrate
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 660.08, ALogP 7.88, HBA 5, HBD 1, PSA 60.03, QED 0.18
Compound (SMILES): COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: LANNZQCALHSARO-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 646.06, ALogP 7.49, HBA 5, HBD 1, PSA 60.03, QED 0.2
Compound (SMILES): CNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: CUTKYKYSCGXEOF-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 91.3 nM (pChEMBL 7.039999961853027)
Descriptors: MW 645.07, ALogP 7.06, HBA 5, HBD 2, PSA 62.83, QED 0.2
Compound (SMILES): CNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: VKUUNUNXIVLQGO-IZLXSDGUSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 631.04, ALogP 7.02, HBA 5, HBD 2, PSA 62.83, QED 0.21
Compound (SMILES): CCNCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: GETZVQZESTVPJG-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 645.07, ALogP 7.41, HBA 5, HBD 2, PSA 62.83, QED 0.19
Compound (SMILES): CCNCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1
InChIKey: KXNILSUQHBEFOR-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 659.1, ALogP 7.45, HBA 5, HBD 2, PSA 62.83, QED 0.18
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: XSXZYRYZCOSQCP-JSOSNVBQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 671.11, ALogP 7.59, HBA 5, HBD 2, PSA 62.83, QED 0.17
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CCNCC(F)F)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: HQUBELNKAYGYNB-WDYNHAJCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 695.08, ALogP 7.69, HBA 5, HBD 2, PSA 62.83, QED 0.16
Compound (SMILES): Cc1cc(Cl)c(OCCOc2ccc([C@H]3CCNC[C@@H]3C(=O)N(Cc3cc(CNC4CC4)ccc3Cl)C3CC3)cc2)c(Cl)c1
InChIKey: MNELPRYAPHNIFL-IHLOFXLRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in plasma
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 657.08, ALogP 7.55, HBA 5, HBD 2, PSA 62.83, QED 0.19