lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2nc(/C=C/[C@@H]3CCC[C@@H]4CCCC[C@H]43)ccc2c1
InChIKey: KXLNKIAJVYFCNN-GPRPILCGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 321.46, ALogP 5.86, HBA 2, HBD 0, PSA 22.12, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Sc3cccc(Cl)c3)c1NC2
InChIKey: XBLXPOWFZJHBPD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.88, ALogP 5.02, HBA 7, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Nc3cccc(Br)c3)c1NC2
InChIKey: ZWXBOUXHSQCYIY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 445.34, ALogP 5.08, HBA 7, HBD 2, PSA 68.3, QED 0.54
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1cc2ccccc2o1
InChIKey: YPSBEFUVYHZKGP-QFIPXVFZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 517.55, ALogP 5.63, HBA 5, HBD 3, PSA 92.6, QED 0.3
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccco1
InChIKey: ICZBEHKZUOAGHK-IBGZPJMESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): Cc1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: IUNGQMGFEKYKHY-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 590.61, ALogP 5.17, HBA 6, HBD 2, PSA 103.06, QED 0.34
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cc(C(F)(F)F)ccc32)CC1
InChIKey: LSOCVELPLARZKJ-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 644.58, ALogP 5.88, HBA 6, HBD 2, PSA 103.06, QED 0.27
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cc(F)ccc32)CC1
InChIKey: AMXWEDUPIXIKBU-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 594.57, ALogP 5, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ccc(-c3ncccc3-c3nn[nH]n3)cc2)cc1
InChIKey: WDNYWJNULOVFPL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 398.47, ALogP 4.48, HBA 5, HBD 2, PSA 96.45, QED 0.53
Compound (SMILES): COc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: MNKVJLVFFVQPNU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 440.34, ALogP 6.05, HBA 3, HBD 1, PSA 51.22, QED 0.5
Compound (SMILES): CS(=O)(=O)N(c1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1)S(C)(=O)=O
InChIKey: OUXVVTWXZXDLNA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 581.52, ALogP 4.76, HBA 6, HBD 1, PSA 113.51, QED 0.42
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1OC[C@H]1CCCN1C
InChIKey: PPLBSYFHUWWKBI-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ncncc32)CC1
InChIKey: MGBDQFLGOCZZBH-DEOSSOPVSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 578.56, ALogP 3.65, HBA 8, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3nccnc32)CC1
InChIKey: GBRSWQGCZZMBJU-QHCPKHFHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 578.56, ALogP 3.65, HBA 8, HBD 2, PSA 128.84, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3C)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: UPODCQKNYNRQTI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 460.62, ALogP 6.42, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc4c[nH]nc4c3)c1NC2
InChIKey: AOIQIHFTKCPVFU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 420.5, ALogP 4.5, HBA 8, HBD 3, PSA 96.98, QED 0.42
Compound (SMILES): CC(C)C(=O)Nc1ccc2[nH]c(-c3ccc(NC(=O)c4ccccc4Cl)cc3)nc2c1
InChIKey: XCOFCEWPEWTFOM-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 432.91, ALogP 5.73, HBA 3, HBD 3, PSA 86.88, QED 0.38
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C)Cc1ccccc1
InChIKey: PABKXBWIZMLLJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 466.58, ALogP 6.13, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: TVBZXJOQEZLHDL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 416.52, ALogP 5.09, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): CCc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(CC)CC
InChIKey: JFQYBFQWOFRQNV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 416.57, ALogP 5.89, HBA 3, HBD 1, PSA 41.57, QED 0.45
Compound (SMILES): COc1cc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCC1
InChIKey: CYLIAPTVMNVPET-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 4.64, HBA 5, HBD 1, PSA 67.87, QED 0.51
Compound (SMILES): Cc1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIKey: LOVALSMKNLZLMD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 300.4, ALogP 3.76, HBA 3, HBD 0, PSA 43.37, QED 0.63
Compound (SMILES): O=C1CC(=O)OC(CCc2cccc(Cl)c2)(C2CCCC2)C1
InChIKey: ZUUXULKHWCLRHS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 320.82, ALogP 4.11, HBA 3, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): CCc1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIKey: OHCCMVQYECIVEB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 314.43, ALogP 4.02, HBA 3, HBD 0, PSA 43.37, QED 0.61
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)C(Sc3nccn3C)=C(O)O2)cc1Cl
InChIKey: RMEICGNYNBRCCH-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 463, ALogP 5.45, HBA 7, HBD 1, PSA 73.58, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc(F)cc3Cl)c1NC2
InChIKey: KQCWEQIRGCTXLN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 402.81, ALogP 4.75, HBA 7, HBD 2, PSA 77.53, QED 0.65
Compound (SMILES): COc1cc2c(cc1OC)Sc1ncnc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: NAMKSNOXLTXFEG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 418.88, ALogP 5.11, HBA 7, HBD 2, PSA 68.3, QED 0.57
Compound (SMILES): CC1(C)OB(c2ccc(CN=C(N)N)cc2)OC1(C)C
InChIKey: OMZALKROYQPIRO-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 275.16
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)c1ccoc1
InChIKey: WYNXACPMFXNYKR-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 467.49, ALogP 4.48, HBA 5, HBD 3, PSA 92.6, QED 0.45
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)[C@H]1CCCO1
InChIKey: QLZXOABUXQNTOZ-VQTJNVASSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 471.52, ALogP 3.75, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3cc(Cl)ccc32)CC1
InChIKey: RFWKHOUKDAAAPH-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 611.02, ALogP 5.51, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: QJDCOSVSBQCDSL-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 620.59, ALogP 4.56, HBA 7, HBD 3, PSA 140.36, QED 0.3
Compound (SMILES): NC(=O)c1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: DQSHTHJSEIJEDV-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 1055 nM (pChEMBL 5.980000019073486)
Descriptors: MW 619.6, ALogP 3.96, HBA 7, HBD 3, PSA 146.15, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)nc(O)n2C1CCN(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)CC1
InChIKey: BXWQCOTUGRCVOR-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 654.67, ALogP 4.26, HBA 8, HBD 2, PSA 137.2, QED 0.33
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ccc(F)cc32)CC1
InChIKey: PSZCYQFNVGJTLN-SANMLTNESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 594.57, ALogP 5, HBA 6, HBD 2, PSA 103.06, QED 0.32
Compound (SMILES): Cc1cccc2nc(O)n(C3CCN(C(=O)N[C@@H]4N=C(c5ccccc5)c5ccccc5N(CC(F)(F)F)C4=O)CC3)c12
InChIKey: GEIWASDOIKMZCT-MHZLTWQESA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]CGRP from human recombinant CGRP receptor
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 590.61, ALogP 5.17, HBA 6, HBD 2, PSA 103.06, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: JRBATXMNNOSVOU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 1015 nM (pChEMBL 5.989999771118164)
Descriptors: MW 503.42, ALogP 5.41, HBA 4, HBD 2, PSA 88.16, QED 0.46
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)nc1
InChIKey: OUSGJEOKSJZETD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.31, ALogP 5.43, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(C(C)(C)C)cc2)c1C#N
InChIKey: CVJPWFPVQGXTIK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 331.46, ALogP 5, HBA 4, HBD 1, PSA 61.09, QED 0.8
Compound (SMILES): CSc1sc(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c1C#N
InChIKey: RZEKJVHTNOHVAI-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Activity against human GLUR4 flip expressed in HEK293 cells assessed as glutamate-stimulated calcium influx by FLIPR assay
Measurement: EC50 = 795 nM (pChEMBL 6.099999904632568)
Descriptors: MW 351.45, ALogP 5.37, HBA 4, HBD 1, PSA 61.09, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1OC[C@@H]1CCCN1C
InChIKey: PPLBSYFHUWWKBI-QHCPKHFHSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 422.57, ALogP 5.47, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1O[C@H]1CCCC[C@@H]1N(C)C
InChIKey: RPQVCIZUAIGPBK-DQEYMECFSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 450.62, ALogP 6.25, HBA 4, HBD 1, PSA 50.8, QED 0.54
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@H](Cc3cccc(C#N)c3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: RBHLYDAZGYDJGN-HHMOXRITSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 631.8, ALogP 4.19, HBA 7, HBD 1, PSA 120.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC2CCCC2)C[C@@H](O)CN2C(=O)[C@@H](Cc3cccc(C#N)c3)OC[C@@H]2Cc2ccccc2)cc1
InChIKey: RBHLYDAZGYDJGN-BEJSXWRTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV protease
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.8, ALogP 4.19, HBA 7, HBD 1, PSA 120.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: ALXAWMVDJOHMKB-IVBFPXIYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 893.14, ALogP 4.24, HBA 7, HBD 7, PSA 210.7, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: UANWIBIMCWBUBW-CPPKSIGKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 907.17, ALogP 4.63, HBA 7, HBD 7, PSA 210.7, QED 0.14
Compound (SMILES): CCCCCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O
InChIKey: ZOIUGRPGAFSUGG-CPPKSIGKSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 909.19, ALogP 5.02, HBA 7, HBD 7, PSA 210.7, QED 0.1
Compound (SMILES): CCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(C)=O)CCCNC1=O
InChIKey: DZLHHFMBZAYQCZ-KBFIGTPGSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at human C5aR in CD88 transfected RBL cells assessed as inhibition of C5a-induced glucosaminidase release
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 853.08, ALogP 3.46, HBA 7, HBD 7, PSA 210.7, QED 0.14
Compound (SMILES): COc1cc(NC(=O)c2cccc(C(=O)c3ccccc3)c2)ccc1OCCN(C(C)C)C(C)C
InChIKey: VJSRNERLRLOZLO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 474.6, ALogP 5.68, HBA 5, HBD 1, PSA 67.87, QED 0.36
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(Br)c1Br
InChIKey: JBNUJOXGKKSAFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 359.98, ALogP 2.43, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccccc2)c1Br
InChIKey: MVDWLRCTJUXCCB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human recombinant TCPTP
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 357.18, ALogP 3.34, HBA 4, HBD 2, PSA 83.83, QED 0.86
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccsc2)c1Br
InChIKey: DBNXDVIOSZZYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 363.21, ALogP 3.4, HBA 5, HBD 2, PSA 83.83, QED 0.85
Compound (SMILES): O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCC4)ccc3[nH]2)cc1)c1ccccc1Cl
InChIKey: UGUHVOJNAPXDDU-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by luciferase NCOR release assay in CHO cells
Measurement: EC50 = 986 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.92, ALogP 5.87, HBA 3, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN1CCCCC1
InChIKey: UQKZWXZIVDUDJS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.55, ALogP 5.48, HBA 4, HBD 1, PSA 50.8, QED 0.51
Compound (SMILES): CC(C)N(CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1)C(C)C
InChIKey: QPTCSDKORSUWFG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 416.57, ALogP 6.1, HBA 3, HBD 1, PSA 41.57, QED 0.46
Compound (SMILES): COc1cc(N(C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: HQVOBJKZZKAARM-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 496.67, ALogP 5.68, HBA 5, HBD 0, PSA 59.08, QED 0.34
Compound (SMILES): COc1cc(N(C)C(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: KJTVODBASOXOHW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 460.62, ALogP 6.14, HBA 4, HBD 0, PSA 42.01, QED 0.36
Compound (SMILES): CC[C@H]1OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@H]12
InChIKey: KVSBHLJFJHRTJE-DJDHPZHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.5, ALogP 5.56, HBA 3, HBD 0, PSA 39.19, QED 0.52
Compound (SMILES): O=C1OC[C@H]2[C@@H](/C=C/c3ccc4ccccc4n3)[C@@H]3CCCCC3=C[C@@H]12
InChIKey: GZOGKWJVAKZXQL-PQTXGELWSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 345.44, ALogP 4.78, HBA 3, HBD 0, PSA 39.19, QED 0.58
Compound (SMILES): CC(C)c1cccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)c1
InChIKey: PBCKOBZTPBNOBL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.45, ALogP 4.58, HBA 3, HBD 0, PSA 43.37, QED 0.59
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1Cl
InChIKey: DOUHSGTYZGUXDN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 350.84, ALogP 4.12, HBA 4, HBD 0, PSA 52.6, QED 0.59
Compound (SMILES): COc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIKey: BHDFVGKYAAFRKM-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 334.39, ALogP 3.6, HBA 4, HBD 0, PSA 52.6, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4c[nH]nc4c3)c1NC2
InChIKey: GGPWEMMVSWVERZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.4, ALogP 3.83, HBA 8, HBD 3, PSA 106.21, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4ccccc4c3)c1NC2
InChIKey: LFTOKNMMPDLTKB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 400.44, ALogP 5.11, HBA 7, HBD 2, PSA 77.53, QED 0.49
Compound (SMILES): CC1(C)OB(c2ccc(CCN=C(N)N)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: RHTLSKFVJKLTMQ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 289.19
Compound (SMILES): CC1(C)OB(c2ccc(NC(=N)N)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: HFLOZKRKPZRBFZ-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 261.13
Compound (SMILES): O=C(N[C@@H](CC1CCCCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1)C1CCOC1
InChIKey: HWJLJSNGWQKGOO-OZBJMMHXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 471.52, ALogP 3.61, HBA 5, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): CN(C)Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: LGNYZPUXFBYIAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 387.53, ALogP 5.36, HBA 3, HBD 1, PSA 45.23, QED 0.64
Compound (SMILES): C[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OC1CCOCC1
InChIKey: NIYLYMJVTONMDJ-JTSKRJEESA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.57, ALogP 4.75, HBA 6, HBD 3, PSA 97.92, QED 0.42
Compound (SMILES): CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: BQJFNSUGTXLHFL-UGKGYDQZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 514.59, ALogP 4.27, HBA 5, HBD 3, PSA 91.93, QED 0.43
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2C(F)(F)F)nc1O
InChIKey: UVSLDOYFNVIHHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 427.3, ALogP 5.14, HBA 4, HBD 2, PSA 75.11, QED 0.57
Compound (SMILES): Cc1nc(-c2ncccc2C(F)(F)F)ccc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIKey: NJROXVHHBVHWPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 425.33, ALogP 5.74, HBA 3, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): COc1cc(NC(=O)c2ccc(C3CCCCC3)cc2)ccc1OC12CCCN(CC1)C2
InChIKey: JMLAROVVORWCQW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 434.58, ALogP 5.61, HBA 4, HBD 1, PSA 50.8, QED 0.64
Compound (SMILES): CCN1CCN(Oc2ccc(NC(=O)c3ccc(C4CCCCC4)cc3)cc2OC)CC1
InChIKey: VNAJGUDWCHCOPK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 437.58, ALogP 4.93, HBA 5, HBD 1, PSA 54.04, QED 0.67
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2cccnc2)c1Br
InChIKey: RAMPHJUWDBVCPJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.17, ALogP 2.73, HBA 5, HBD 2, PSA 96.72, QED 0.85
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc3ccccc3c2)c1Br
InChIKey: AYGTVJDTXDUTDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.24, ALogP 4.49, HBA 4, HBD 2, PSA 83.83, QED 0.65
Compound (SMILES): O=C(O)COc1c(C(=O)O)sc(-c2ccc3ccoc3c2)c1Br
InChIKey: IQTJDMPKMUOXEW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 397.2, ALogP 4.09, HBA 5, HBD 2, PSA 96.97, QED 0.67
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccccc3)cc2C)ccc1OCCN(C(C)C)C(C)C
InChIKey: QOJDYJGSBQKESS-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.62, ALogP 6.42, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(N[C@H](C)c3ccccc3)c1NC2
InChIKey: LPWLEMJTQPNOMS-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.45, ALogP 4.34, HBA 7, HBD 3, PSA 80.33, QED 0.61
Compound (SMILES): Cc1cc(NC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: YFNQMZRTEOJLQN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 430.59, ALogP 6.41, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CC(C)N(CCOc1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1F)C(C)C
InChIKey: NOBOZIMCCXSRPE-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 434.56, ALogP 6.24, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(N(C)C(=O)c2ccc(-c3ccccc3)cc2)cc1OC
InChIKey: INJFRMGWYTUQIH-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.56, ALogP 5.36, HBA 4, HBD 0, PSA 42.01, QED 0.43
Compound (SMILES): CC1(C)OC(=O)[C@@H]2C=C3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@@H]21
InChIKey: RSKWFNCJGFOFGA-UKNUYKNTSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.5, ALogP 5.56, HBA 3, HBD 0, PSA 39.19, QED 0.51
Compound (SMILES): CCc1cccc(/C=C/[C@H]2[C@@H]3CCCC[C@H]3C[C@@H]3[C@H]2[C@@H](C)O[C@H]3O)n1
InChIKey: FJCVOAYGPXWBHA-XIDBJWDZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 341.5, ALogP 4.45, HBA 3, HBD 1, PSA 42.35, QED 0.88
Compound (SMILES): CCOc1ccc(CCC2(C3CCCC3)CC(=O)CC(=O)O2)cc1F
InChIKey: RASQPPZTYXEHPZ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.41, ALogP 3.99, HBA 4, HBD 0, PSA 52.6, QED 0.58
Compound (SMILES): COc1ccc2nc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4CO[C@H](C)[C@H]43)ccc2c1
InChIKey: GQYRXUGIRKLCHN-ZIWANMDKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 623 nM (pChEMBL 6.210000038146973)
Descriptors: MW 377.53, ALogP 5.73, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Nc3ccc4ncsc4c3)c1NC2
InChIKey: MWMJWMHDESAPBK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 407.45, ALogP 4.56, HBA 9, HBD 2, PSA 90.42, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)Oc1nc(C)nc(Nc3cccc(Br)c3)c1NC2
InChIKey: VUOPBLYHZDIYFG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.3, ALogP 5.03, HBA 7, HBD 2, PSA 77.53, QED 0.59
Compound (SMILES): CC1(C)OB(c2ccc(C(NC(=N)N)OC(=O)c3cccnc3)cc2)OC1(C)C.O=C(O)C(F)(F)F
InChIKey: ZXNXHQSUUDGLMW-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of f11a
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.26
Compound (SMILES): CCN(CC)Cc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: OQVXQVLNQXKKKJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 415.58, ALogP 6.14, HBA 3, HBD 1, PSA 45.23, QED 0.5
Compound (SMILES): O=c1c2cccc3c2sn1CCCCOc1cccc2nc(O)c-3nc12
InChIKey: OCOMMYNJOPEFHA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.41, ALogP 3.55, HBA 7, HBD 1, PSA 77.24, QED 0.52
Compound (SMILES): CS(=O)(=O)CC[C@@H](CNc1ccc(OC(F)(F)F)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: LIZMSGSZTVNLRI-GMAHTHKFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 592.68, ALogP 3.3, HBA 7, HBD 3, PSA 126.07, QED 0.34
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: ATELNRGJCKZWSF-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 486.54, ALogP 3.49, HBA 5, HBD 3, PSA 91.93, QED 0.47
Compound (SMILES): CC(C)N(CCOc1ccc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)cc1)C(C)C
InChIKey: VOOLRVWMZSQHEC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.56, ALogP 5.65, HBA 4, HBD 1, PSA 58.64, QED 0.38
Compound (SMILES): O=C(Nc1ccc(OCCN2CCCC2)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: MWFQFMVCGRXQSW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.51, ALogP 4.98, HBA 3, HBD 1, PSA 41.57, QED 0.5
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc(F)c(Cl)c3)c1NC2
InChIKey: PLOYVPWSBOMPMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 432.91, ALogP 5.42, HBA 7, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: MKROJQIUNPVZIP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.91, ALogP 5.42, HBA 7, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cnn(-c4ccc(F)cc4)c3)nc2c1)c1ccccc1Cl
InChIKey: PEUHOGMONYOJND-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 431.86, ALogP 5.46, HBA 4, HBD 2, PSA 75.6, QED 0.4
Compound (SMILES): O=C(Nc1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3O)nc2c1)c1ccccc1Cl
InChIKey: CVOZHNOLAFROBK-UHFFFAOYSA-N
Target: Photoreceptor-specific nuclear receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X4
Assay: Agonist activity at NR2E3 by beta lactamase transactivation assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 432.69, ALogP 6.15, HBA 3, HBD 3, PSA 78.01, QED 0.36
Compound (SMILES): COc1cc(NC(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1OCCN(C(C)C)C(C)C
InChIKey: ZPMYQJFFJVPFJF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.59, ALogP 7.13, HBA 4, HBD 1, PSA 50.8, QED 0.31
Compound (SMILES): COc1cc(NC(=O)c2cccc(Cc3ccccc3)c2)ccc1OCCN(C(C)C)C(C)C
InChIKey: DQJBTIUFOSZAFF-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.62, ALogP 6.04, HBA 4, HBD 1, PSA 50.8, QED 0.38
Compound (SMILES): Cc1cc(OCCN(C(C)C)C(C)C)ccc1NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OYHAVEPEZQFUIJ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of radiolabeled iodo-MCH from human MCHR1 expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.59, ALogP 6.41, HBA 3, HBD 1, PSA 41.57, QED 0.43
Compound (SMILES): O=C(NCc1cccc2cc(CN3CC[C@H](O)C3)cnc12)c1ccc(-c2ccc(F)cc2)nc1
InChIKey: ZCSQWNKUXLAGAZ-DEOSSOPVSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Binding affinity to MCHR1 by radioligand binding assay
Measurement: Ki = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 456.52, ALogP 3.93, HBA 5, HBD 2, PSA 78.35, QED 0.46
Compound (SMILES): C[C@H]1O[C@@H](O)[C@@H]2C[C@@H]3CCCC[C@H]3[C@H](/C=C/c3ccc4ccccc4n3)[C@@H]21
InChIKey: CURGTNGQWCNKJV-BBEGIRNQSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Binding affinity to PAR1 in human platelet membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 363.5, ALogP 5.04, HBA 3, HBD 1, PSA 42.35, QED 0.81
Compound (SMILES): CC1(CCc2ccc(O)cc2)CC(=O)CC(=O)O1
InChIKey: ZCFYUROSPGFDAV-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.28, ALogP 1.99, HBA 4, HBD 1, PSA 63.6, QED 0.66
Compound (SMILES): CCCC1(CCc2ccc(OC)cc2)CC(=O)CC(=O)O1
InChIKey: OPYWQBGRCSBQOW-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC21 RNA polymerase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.36, ALogP 3.07, HBA 4, HBD 0, PSA 52.6, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: SSPOMXWWHDMCTH-XDIGFQIYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 702.85, ALogP 1.65, HBA 8, HBD 7, PSA 214.97, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](CCN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)Cc1ccccc1
InChIKey: CBWQRQVEXJTNOT-ZLESDFJESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 687.84, ALogP 3.28, HBA 7, HBD 6, PSA 188.95, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: WWTORRPIIMGMSP-LIRVCHIBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of wild type HIV1 protease
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 687.84, ALogP 2.7, HBA 7, HBD 6, PSA 202.94, QED 0.12
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(S(C)(=O)=O)CC1
InChIKey: BDLUIKGKNQFJIO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 480.95, ALogP 3.98, HBA 7, HBD 1, PSA 93.65, QED 0.57
Compound (SMILES): COCCN1CCC(Oc2cc3c(Nc4cc(Cl)ccc4F)ncnc3cc2OC)CC1
InChIKey: CXHUEJLZRIDMGV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated KB cells
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 460.94, ALogP 4.66, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)Oc1nc(C)nc(Nc3cccc(Cl)c3F)c1NC2
InChIKey: MTSNGHVNGCZYBV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.84, ALogP 5.06, HBA 7, HBD 2, PSA 77.53, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)Oc1ncnc(Oc3cccc(Br)c3)c1NC2
InChIKey: KUIZDOBZXZUKOL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 430.26, ALogP 4.77, HBA 7, HBD 1, PSA 74.73, QED 0.64
Compound (SMILES): CCCNCc1cccnc1-c1ccc(C(=O)Nc2ccc(C(C)(C)C)cc2)cc1
InChIKey: DJFWDZCRWOSJPA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against capsaicin-activated human VR1 by FLIPR assay
Measurement: IC50 = 4303 nM (pChEMBL 5.369999885559082)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 2, PSA 54.02, QED 0.49
Compound (SMILES): O=c1c2cccc3c2sn1CCCCCOc1cccc2nc(O)c-3nc12
InChIKey: FJXIQAFPONNXHI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 379.44, ALogP 3.94, HBA 7, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): O=C(NCCNc1ccc(OC(F)(F)F)cc1)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: APPKAZSWZRTNJZ-FQEVSTJZSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 480.49, ALogP 2.77, HBA 5, HBD 3, PSA 91.93, QED 0.48
Compound (SMILES): CC(C)(C)C[C@H](NC(=O)N1CCOCC1)C(=O)NCCNc1ccc(OC(F)(F)F)cc1
InChIKey: KNOJAPCNRYZFOZ-KRWDZBQOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 460.5, ALogP 2.96, HBA 5, HBD 3, PSA 91.93, QED 0.52
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)CC(F)(F)F)c(Cl)c1)(C(F)(F)F)C(F)(F)F
InChIKey: WZWCXVXAVYKLCU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 465.74, ALogP 6.22, HBA 2, HBD 1, PSA 23.47, QED 0.53
Compound (SMILES): CCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UWRRECCPOPWQFF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Binding affinity to LXRalpha by radioligand displacement assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 377.33, ALogP 5.03, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)Sc1nc(C)nc(Nc3ccc(Cl)c(C)c3)c1NC2
InChIKey: OKGVOIUSIQQDGY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR measured as pGAT-biotin peptide phosphorylation in presence of 2.0 uM ATP by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 428.95, ALogP 5.58, HBA 7, HBD 2, PSA 68.3, QED 0.53