lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 24740 nM (pChEMBL 4.610000133514404)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: GQLZRVHYGCXHSR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 499.6, ALogP 2.9, HBA 8, HBD 0, PSA 108.01, QED 0.38
Compound (SMILES): Cc1ccccc1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cn(C)cn1
InChIKey: LNNRPGCPPFJQSP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 515.64, ALogP 3.16, HBA 8, HBD 0, PSA 100.05, QED 0.37
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2cc3nsnc3cc2Cl)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: UQPBEYBGEYZEHF-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 591.12, ALogP 4.17, HBA 10, HBD 0, PSA 120.9, QED 0.28
Compound (SMILES): Cn1cnc(S(=O)(=O)N(Cc2ccc3ccccc3c2Br)C2Cc3cc(C#N)ccc3N(Cc3cncn3C)C2)c1
InChIKey: RLPQEDLXFSQTGA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 630.57, ALogP 4.76, HBA 8, HBD 0, PSA 100.05, QED 0.26
Compound (SMILES): Cn1cncc1CN1CC(N(Cc2ccc3ccccc3c2Br)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21
InChIKey: BFHSSSJPOOPPJC-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 627.57, ALogP 5.42, HBA 7, HBD 0, PSA 95.12, QED 0.24
Compound (SMILES): Cc1onc(-c2ccccc2)c1CN(C1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1
InChIKey: UUXJPDYOJAJQGO-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.69, ALogP 4.47, HBA 9, HBD 0, PSA 121.15, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): Cn1cncc1CN1CC(N(CC(=O)NC(C)(C)C)S(=O)(=O)c2nccn2C)Cc2cc(C#N)ccc21
InChIKey: VCBCUVKYTUDCRS-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49356
Assay: Inhibition of protein farnesyltransferase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.65, ALogP 1.56, HBA 9, HBD 1, PSA 129.15, QED 0.5
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1
InChIKey: OOGJQPCLVADCPB-HXUWFJFHSA-N
Target: Shiga toxin (PROTEIN COMPLEX), Escherichia coli O157:H7
UniProt: Q7WZI7
Assay: PUBCHEM_BIOASSAY: A qHTS for Small Molecule Inhibitors of Shiga Toxin (Confirmatory). (Class of assay: confirmatory) [Related pubchem assays: 2314, 2318, 2315 ]
Measurement: Potency = 317.7 nM (pChEMBL 6.5)
Descriptors: MW 325.5, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 40 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1(c2cc(F)ccc2F)CCCCC1
InChIKey: DSWLPEPFDLVFLT-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma-secretase in HEK293 cells using human APP Swedish/London double mutant as substrate assessed as formation of amyloid beta 42 after 5 to 6 hrs by sandwich immunoassay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 370.85, ALogP 5.25, HBA 2, HBD 0, PSA 34.14, QED 0.74
Compound (SMILES): CCCCc1ncc(CNCC(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: VQDKOWMDOXRRNZ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II specific binding to Angiotensin II receptor, type 1 in the recombinant human AT-1 receptor expressed in LhAT-1D6 cells
Measurement: IC50 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 345.4, ALogP 2.15, HBA 5, HBD 3, PSA 104.45, QED 0.61
Compound (SMILES): C[C@H](NC(CCc1ccccc1)C(=O)O)C(=O)N1CC2CCCCC2[C@H]1C(=O)O
InChIKey: OLMPXRUAQBIBRA-ZKNZNYJQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 2.188 nM (pChEMBL 8.65999984741211)
Descriptors: MW 402.49, ALogP 2.15, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): C[C@H](NC(CCc1cccc2ccccc12)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: CTHFSMGTKMPAKM-CJESRSHOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against angiotensin converting enzyme (ACE)
Measurement: IC50 = 1.096 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.46, ALogP 2.28, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): CCCCN(CCCC)C(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: SLUGFRMWKGONHF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 375.56, ALogP 6.08, HBA 2, HBD 2, PSA 61.44, QED 0.55
Compound (SMILES): O=C(c1cccs1)[C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1
InChIKey: MZQJPNBFKYQTQK-WIXQSORDSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 367.51, ALogP 4.72, HBA 3, HBD 0, PSA 37.38, QED 0.69
Compound (SMILES): O=C(CCCc1ccccc1)N1C2CCC(CC2)C1C(=O)n1ccnc1
InChIKey: HGXSDFNFOVZXAN-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 351.45, ALogP 3.32, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CC(C1CC1)C1CC1)N1CCCC1
InChIKey: FIPSRSWXODXFAG-IHPCNDPISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.53, ALogP 3.59, HBA 2, HBD 0, PSA 40.62, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(F)cc3)CC2)cc1
InChIKey: HYZDHISHDZBYBQ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 656 nM (pChEMBL 6.179999828338623)
Descriptors: MW 422.48, ALogP 2.15, HBA 6, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: GIAAMKCACACNCN-SXYSDOLCSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70196
Assay: Inhibitory activity was evaluated against Post-proline cleaving enzyme from rat cortex
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 366.51, ALogP 3.57, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): O=C([C@@H]1C2CCC(C2)N1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: AFALJWHSZQXCIX-JIARVOFWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 338.45, ALogP 2.79, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C([C@@H]1C2CCC(C2)N1C(=O)[C@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: AFALJWHSZQXCIX-LKIAZTKLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 338.45, ALogP 2.79, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CCCCCCCCCCCCS(=O)(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C
InChIKey: MTWKPLOOPDPZCJ-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of [14C]palmitoyl-CoA and carnitine binding to carnitine palmitoyltransferase I from rat liver mitochondria
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 392.61, ALogP 2.04, HBA 4, HBD 1, PSA 86.3, QED 0.3
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: XFMGYOLEYYPMEY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human Endothelin A receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 410.09, ALogP 3.62, HBA 4, HBD 1, PSA 72.2, QED 0.84
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: PEFHSZRCGSBBHK-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 380.5, ALogP 2.48, HBA 7, HBD 1, PSA 65.88, QED 0.74
Compound (SMILES): CCCCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KUVJCFZJLDGYQR-LFBFJMOVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 575.75, ALogP 2.57, HBA 6, HBD 5, PSA 168.72, QED 0.17
Compound (SMILES): CC(C)c1cccc(C(C)C)c1OC(=O)NC(=O)NC(c1ccccc1)c1ccccc1
InChIKey: UFMLZOZFSIWYSN-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 430.55, ALogP 6.52, HBA 3, HBD 2, PSA 67.43, QED 0.47
Compound (SMILES): CCCCCCCC(C)OC(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: VXWVPOUQRCUBHK-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 390.57, ALogP 6.94, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1C=C(CCO)[C@@H](O)[C@H]1O
InChIKey: YTJUPDBQIRUHNR-JLLWLGSASA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human placental AdoHcy hydrolase expressed in Escherichia coli BL21 using AdoHcy as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by DTNB coupled assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 276.3, ALogP -0.4, HBA 7, HBD 4, PSA 117.42, QED 0.57
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCN(Cc2ccccc2)CC1
InChIKey: IMKDKHQDFFLOKK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 801 nM (pChEMBL 6.099999904632568)
Descriptors: MW 501, ALogP 4.45, HBA 6, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCCC1C(=O)NO)C(N)=O
InChIKey: LOSBOHMHLCTYGM-XKGSQUFQSA-N
Target: Xaa-Pro aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43895
Assay: Inhibition against membrane bound human aminopeptidase P
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.41, ALogP -0.72, HBA 5, HBD 4, PSA 141.83, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: YLSYWXWZSMTCCO-JYFDAJCFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1263.47
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(=O)N1CCCC1
InChIKey: ZUHKVZULDVTAJZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro Acyl coenzyme A:cholesterol acyltransferase inhibitory activity (IAI) was determined by measuring the incorporation of [1-14C]oleolyl-CoA into cholesterol esters by intestinal microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 317.43, ALogP 4.27, HBA 2, HBD 2, PSA 61.44, QED 0.87
Compound (SMILES): O=C(CCCc1ccccc1)N1C2CCC(CC2)C1C(=O)n1cccn1
InChIKey: ABZKSRGAHPSUSI-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 351.45, ALogP 3.32, HBA 4, HBD 0, PSA 55.2, QED 0.83
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(C(F)(F)F)c3)n2)cc1)C(=O)O
InChIKey: CKRAIKBZLALRCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 464.44, ALogP 4.8, HBA 6, HBD 1, PSA 94.68, QED 0.46
Compound (SMILES): O=C([C@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: ZBEQQRKNODGSNF-PCCBWWKXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 368.52, ALogP 3.79, HBA 2, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CCCc1nc(C)n2nc(C(=O)O)nc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CHECPEUXCDYWJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Displacement of [125I]-Sar1-Ile8-A II from rat adrenal Angiotensin-1 (AT-1) receptor
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.49, ALogP 3.52, HBA 8, HBD 2, PSA 134.84, QED 0.38
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3cccc(OCCN4CCOCC4)c3)CC2)cc1
InChIKey: DDHYHOSBNZTEDO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 575.73, ALogP 2.89, HBA 9, HBD 2, PSA 117.64, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H](C(=O)N2CCCCCC2)C[C@@H]2CCCC[C@@H]21
InChIKey: WUIJSXCJIQMAIC-YESZJQIVSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 350.5, ALogP 3.96, HBA 3, HBD 0, PSA 49.85, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1[C@@H](C(=O)N2CCCCC2)C[C@@H]2CCCC[C@@H]21
InChIKey: SFAKOPBUMHRLEN-HRCADAONSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 336.48, ALogP 3.57, HBA 3, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)N1C(C(=O)N2CCC2)C[C@@H]2CCCC[C@@H]21
InChIKey: QXLPGSKDQNATSI-RFHHWMCGSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 308.42, ALogP 2.79, HBA 3, HBD 0, PSA 49.85, QED 0.75
Compound (SMILES): CCCCCCCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: XTVXDGYXZNQKRA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 315.39, ALogP 2.4, HBA 5, HBD 1, PSA 95.69, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1C(C(=O)N2CC3CCC2CC3)C[C@@H]2CCCC[C@@H]21
InChIKey: WYPMSEKLGWBBMV-ZZEXBNFBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 362.51, ALogP 3.96, HBA 3, HBD 0, PSA 49.85, QED 0.71
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: WAKHASOSXSRMRC-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 379.51, ALogP 3.09, HBA 6, HBD 1, PSA 52.99, QED 0.75
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(CCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: IRJWRVXIZNQJBA-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 351.45, ALogP 2.31, HBA 6, HBD 1, PSA 52.99, QED 0.84
Compound (SMILES): CC(C)CCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccccc3)CC2)cc1
InChIKey: CXFQYPXLXLPGNM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 460.6, ALogP 3.43, HBA 6, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCNCC1
InChIKey: HHLQXXSIVVEBOY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 410.88, ALogP 2.53, HBA 6, HBD 3, PSA 104.73, QED 0.52
Compound (SMILES): C[C@H](NC(=O)[C@@H]1CCCN1C(=O)C1CCCC1S)C(N)=O
InChIKey: JFWDWFXCGCCNKI-XEAZBWPWSA-N
Target: Xaa-Pro aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQW7
Assay: Inhibition against cytosolic Aminopeptidase P from human heart.
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 313.42, ALogP 0.07, HBA 4, HBD 3, PSA 92.5, QED 0.64
Compound (SMILES): c1nc(Nc2ccc3[nH]ccc3c2)c2sccc2n1
InChIKey: NBQRNBQWWDPYMC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 266.33, ALogP 3.92, HBA 4, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCNc1n[nH]c(N)n1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: OKXDAOODIZDALD-VZHSKXAGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1333.57
Compound (SMILES): CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CCCCNC1=O)C(C)C
InChIKey: HRASMEVMOOSBQO-VMXMFDLUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 517.63, ALogP 0.77, HBA 6, HBD 5, PSA 154.73, QED 0.29
Compound (SMILES): CCCCCC/N=C(\NC#N)NCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCCN/C(=N/CCCCCC)NC#N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: GHUHASNCUYBZCM-HXUBLKGOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 1548.95
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CCCC/N=C(\NC#N)NC1CCCCC1)NC(=O)[C@H](CCCC/N=C(\NC#N)NC1CCCCC1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: FCYDCAJYYNDAMI-JXNRRDTPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1544.92
Compound (SMILES): C/C=C1\NC(=O)[C@H]2NC(=O)[C@@H](NC(=O)C(C)C)CCCNC(=O)Nc3cc(O)c(O)cc3C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O[C@H]2C)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
InChIKey: MHMMGTGXNPFNAJ-MVPXUFHVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human leukocyte elastase
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 962.07, ALogP 0.15, HBA 13, HBD 10, PSA 314.24, QED 0.08
Compound (SMILES): CC(C)OC(Cc1ccc(OCCc2noc(-c3cccc(Cl)c3)n2)cc1)C(=O)O
InChIKey: CLIIVOYEMGCLGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity against human Peroxisome proliferator activated receptor alpha receptor in CV-1 cell was determined
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 430.89, ALogP 4.43, HBA 6, HBD 1, PSA 94.68, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc(OS(N)(=O)=O)cc1
InChIKey: FQDUPVULDGWSLO-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibitory activity against Estrone Sulfatase
Measurement: IC50 = 31600 nM (pChEMBL 4.5)
Descriptors: MW 245.26, ALogP 0.45, HBA 5, HBD 1, PSA 95.69, QED 0.78
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCC2CC2)C(=O)NO)cc1
InChIKey: PSOJEYZOUPLMKL-HXUWFJFHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 519.58, ALogP 1.8, HBA 8, HBD 3, PSA 143.5, QED 0.28
Compound (SMILES): O=C([C@H]1C2CCC(C2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: VWHQRRLJIVTOPE-AFMYVXGZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 340.47, ALogP 3.01, HBA 2, HBD 0, PSA 40.62, QED 0.83
Compound (SMILES): O=C([C@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: AEXPIJJZKRJPNV-GZNCHQMQSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.49, ALogP 3.4, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(OCCN4CCCCC4)cc3)CC2)cc1
InChIKey: GQEYBNSJJQDDLY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 573.76, ALogP 4.04, HBA 8, HBD 2, PSA 108.41, QED 0.21
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(COCc3ccc4ccccc4n3)cc12
InChIKey: AJCJJFAHBCPZIB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 601.21, ALogP 9.15, HBA 5, HBD 1, PSA 64.35, QED 0.16
Compound (SMILES): CC(Oc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1)c1ccc2ccccc2n1
InChIKey: QNXSCUVJFCVBHE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 601.21, ALogP 9.58, HBA 5, HBD 1, PSA 64.35, QED 0.17
Compound (SMILES): CCCCc1ncc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)O)n1Cc1ccc(C(=O)O)cc1
InChIKey: DCFBATSJOUZLFK-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Tested for inhibition of Angiotensin II specific binding to Angiotensin II receptor, type 1 in the recombinant human AT-1 receptor expressed in LhAT-1D6 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 474.56, ALogP 4.24, HBA 5, HBD 4, PSA 120.24, QED 0.24
Compound (SMILES): CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1
InChIKey: UZVVYDVVOHQVFV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 452 nM (pChEMBL 6.340000152587891)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)(C)C)CC2)cc1
InChIKey: MLJSRWALBCZDCB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibitory activity against matrix metalloprotease-9.
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.47, ALogP 1.61, HBA 6, HBD 2, PSA 95.94, QED 0.62
Compound (SMILES): O=C(O)/C=C/C(=O)O.c1cnc(N2CCN(CCCCNC3=Nc4ccccc4OC3)CC2)nc1
InChIKey: YOTBRGBBWUDEHV-WLHGVMLRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity at cloned human D2 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 366.47, ALogP 2.09, HBA 7, HBD 1, PSA 65.88, QED 0.79
Compound (SMILES): CO[C@@]1(NC(=O)Cc2ccc(O)cc2)C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nnnn3C)CO[C@@H]21
InChIKey: WEQYYQKEZRNVJX-GGAORHGYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibitory activity against human serine protease chymase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.58, ALogP -0.22, HBA 11, HBD 2, PSA 152.01, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](CCC(=O)NCCC(C)C)C(=O)NO)cc1
InChIKey: BXBHTQPGBBQOCV-OAQYLSRUSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 535.62, ALogP 2.43, HBA 8, HBD 3, PSA 143.5, QED 0.26
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)[C@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: OPGLCXSPDRPQFL-PWKSQPCKSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 352.48, ALogP 3.18, HBA 2, HBD 0, PSA 40.62, QED 0.84
Compound (SMILES): COC(=O)C[C@H](C(=O)NO)N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(OC)cc1
InChIKey: OMASMUPWLCTLKF-MRXNPFEDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Ability to inhibit procollagen C-terminal proteinase (PCP) tested in vitro
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 466.47, ALogP 1.05, HBA 9, HBD 2, PSA 140.7, QED 0.32
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)[C@@H]1C[C@@H]1c1ccccc1)N1CCCC1
InChIKey: KRXCOGMYNYSTPD-OAGGEKHMSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 330.45, ALogP 2.31, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): O=C([C@@H]1C2CCC(CC2)N1C(=O)CCCc1ccccc1)N1CCCC1
InChIKey: AEXPIJJZKRJPNV-GRERDSQWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 354.49, ALogP 3.4, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CN1C2CCC1[C@@H](CO)[C@@H](OC(=O)c1ccc(I)cc1)C2
InChIKey: RTUZIDPBKUPAOR-JYVUQVBGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 6214 nM (pChEMBL 5.210000038146973)
Descriptors: MW 401.24, ALogP 2.29, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCOC(=O)[C@@H]1C2CCC(C[C@@H]1OC(=O)c1ccc(I)cc1)N2C
InChIKey: PNZRJDWZPRCYEG-SSHXOBKSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 2031 nM (pChEMBL 5.690000057220459)
Descriptors: MW 443.28, ALogP 2.86, HBA 5, HBD 0, PSA 55.84, QED 0.53
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Oc1ccccc1)[C@@H](OC(=O)c1ccc(I)cc1)C2
InChIKey: XGULPLJUCADFLF-DXBWTPJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine Transporter Affinity against rat whole brain using [3H]WIN-35428 as radioligand
Measurement: IC50 = 2019 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.32, ALogP 3.9, HBA 5, HBD 0, PSA 55.84, QED 0.37
Compound (SMILES): COc1cc(OC)cc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c1
InChIKey: XGAGATVAXMREQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 354.37, ALogP 2.17, HBA 8, HBD 2, PSA 122.58, QED 0.67
Compound (SMILES): COc1ccc(C(=O)OCc2ccc3nc(N)nc(N)c3c2)c(OC)c1OC
InChIKey: NOYMHRHEOMACPO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibitory concentration against dihydrofolate reductase dihydrofolate reductase from Pneumocystis carinii.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 384.39, ALogP 2.18, HBA 9, HBD 2, PSA 131.81, QED 0.61
Compound (SMILES): CCCC/N=C(\NC#N)NCCCC[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: DJCRXGMAIYJNDF-PIXWWQPQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 1324.56
Compound (SMILES): COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(CCCc3ccccc3)CC2)cc1
InChIKey: FTWZRZIOCFAVKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease-1
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 432.54, ALogP 2.44, HBA 6, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): Cc1noc(NS(=O)(=O)c2cccc3ccccc23)c1Br
InChIKey: NUIMPHRVFJYACI-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity against human ETA receptor in TE 671(ATCC# HTB 139) cell membrane preparation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 367.22, ALogP 3.7, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): C/N=C(\NC#N)NCCCC[C@@H](NC(=O)[C@H](CCCCN/C(=N\C)NC#N)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: MBXFWMGSHBYZHX-SZVWHOLFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 1408.68
Compound (SMILES): CCCC/N=C(\NC#N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](CCCN/C(=N/CCCC)NC#N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
InChIKey: ISNVEKULRAWHID-JAVIZHSQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity of Gonadotropin-releasing hormone antagonist was measured in rat pituitary cell membranes
Measurement: Kd = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1464.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(N)=O
InChIKey: HQNQTDASYVINSW-QESAQDPVSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.7, ALogP 1.78, HBA 6, HBD 5, PSA 168.72, QED 0.25
Compound (SMILES): CCOC(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: LTPMXDWCOMDZDY-MVWVFHAYSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 549.67, ALogP 1.01, HBA 7, HBD 5, PSA 177.95, QED 0.22
Compound (SMILES): CCOC(=O)N[C@H](Cc1cccnc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C
InChIKey: KOQOPGDQVUDERA-FFGOWVMKSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibitory concentration to inhibit the binding of biotinylated rat myelin basic protein peptide (RMBP90-102) against DR1 allele of class II MHC for 20 min
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 520.63, ALogP 0.4, HBA 7, HBD 5, PSA 181.61, QED 0.24
Compound (SMILES): O/C(=C/c1cc2ncnc(Nc3ccc4[nH]ccc4c3)c2s1)c1ccccc1
InChIKey: IFUIDKUPOKNNSW-UDWIEESQSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibitory activity against Vascular endothelial growth factor receptor
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 384.46, ALogP 5.97, HBA 5, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3cccs3)cc12
InChIKey: VZTWQUCYIQSZAG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Measuring the affinity of leukotriene synthesis inhibitor for 5-lipoxygenase activating protein by using [125I]L-691831 as radioligand.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 542.17, ALogP 8.53, HBA 5, HBD 1, PSA 51.46, QED 0.22
Compound (SMILES): O=C([C@@H]1CSCN1C(=O)[C@H]1C[C@H]1c1ccccc1)N1CCCC1
InChIKey: KRXCOGMYNYSTPD-JYJNAYRXSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.45, ALogP 2.31, HBA 3, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)N1CC=CC1
InChIKey: ASRYSHAZEWPPPQ-JXQTWKCFSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 306.41, ALogP 2.56, HBA 3, HBD 0, PSA 49.85, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1C2CCC(CC2)[C@@H]1C(=O)N1CC2CCCC2C1
InChIKey: CGMQDWXGCKYKBY-RXXRUYGPSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibitory activity evaluated against Post-proline cleaving enzyme from Flavobacterium meningosepticum
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 348.49, ALogP 3.42, HBA 3, HBD 0, PSA 49.85, QED 0.73