lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)=CCC/C(C)=C/CNC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: JBOLWOSSLHXMCO-SAPNQHFASA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.5, ALogP 5.8, HBA 1, HBD 2, PSA 41.13, QED 0.64
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C)cc1
InChIKey: LFFKQUZAJHNNAQ-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1cccc(C)c1
InChIKey: BDORWRKNGCXKSQ-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.39, ALogP 4.84, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)c1ccc(C#N)cc1
InChIKey: RTRHVUWCZXKGAF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.37, ALogP 4.41, HBA 3, HBD 0, PSA 50.09, QED 0.57
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(C)cc1
InChIKey: CYGGBSVPWVXMKS-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.53
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc(Cl)cc1
InChIKey: KVXLYQARERQHCG-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 306.83, ALogP 5.12, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): COc1ccc(CC(=O)OC/C=C(/C)CCC=C(C)C)cc1
InChIKey: CRQXDVJVYHHKFY-VBKFSLOCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.41, ALogP 4.47, HBA 3, HBD 0, PSA 35.53, QED 0.52
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1cccc(I)c1
InChIKey: IPSOPXQFIDUPPY-GDNBJRDFSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.28, ALogP 5.07, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Cc1ccc2ccccc2c1
InChIKey: OBAINAGKLSFSNU-AQTBWJFISA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.45, ALogP 5.62, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)CCc1ccccc1
InChIKey: RNXGADQWNZYSFZ-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.42, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Cc1ccc(Cl)cc1
InChIKey: URHABLZDIZBRNF-PTNGSMBKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 305.85, ALogP 4.69, HBA 1, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)CCc1ccccc1
InChIKey: ZCEWIRZWVZJHNW-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.43, ALogP 4.43, HBA 1, HBD 1, PSA 29.1, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Nc1cccc(Cl)c1
InChIKey: LNQRODZZUIGSIQ-UVTDQMKNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 306.84, ALogP 5.15, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)NC1CCCCC1
InChIKey: BLANVSRTMZZAIG-QINSGFPZSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 278.44, ALogP 4.31, HBA 1, HBD 2, PSA 41.13, QED 0.7
Compound (SMILES): CC(C)=CCC/C(C)=C\CNC(=O)Oc1ccc(C(C)(C)C)cc1
InChIKey: TYRMKVOQKALZJB-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 329.48, ALogP 5.77, HBA 2, HBD 1, PSA 38.33, QED 0.67
Compound (SMILES): CC(C)=CCC/C(C)=C\COC(=O)Nc1ccc(C(C)(C)C)cc1
InChIKey: UHCLTGIUJYTOSV-VKAVYKQESA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at human TRPV1 expressed in HEK293 cells assessed as increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 329.48, ALogP 6.23, HBA 2, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)c1ccc(C)cc1
InChIKey: ZGMWPWWANQGENL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.4, ALogP 4.92, HBA 2, HBD 0, PSA 26.3, QED 0.52
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(C)cc1
InChIKey: ATRHMYBTXURSMN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.43, ALogP 4.85, HBA 2, HBD 0, PSA 26.3, QED 0.5
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)Cc1ccc(Cl)cc1
InChIKey: QJHKRRTUGOUVQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.85, ALogP 5.2, HBA 2, HBD 0, PSA 26.3, QED 0.49
Compound (SMILES): CC(C)=CCCC(C)CCOC(=O)CCc1ccccc1
InChIKey: HBISZDDJJBUBOY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.43, ALogP 4.94, HBA 2, HBD 0, PSA 26.3, QED 0.48
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O
InChIKey: SSPHMGCXSJLCMP-ZIAGYGMSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 440.53, ALogP 2.76, HBA 8, HBD 1, PSA 106, QED 0.52
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2C
InChIKey: VTCHWSGDIXAKIE-GFCCVEGCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by dofetilide binding assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.41, ALogP 2.74, HBA 6, HBD 1, PSA 71.86, QED 0.6
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2nncc3[nH]ccc23)cc2c1ncn2C
InChIKey: XCOKOJKTXOLUTM-LLVKDONJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.4, ALogP 2.13, HBA 7, HBD 1, PSA 84.75, QED 0.6
Compound (SMILES): CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: UNWYGJWQCPQFQS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of Flt1 (unknown origin) in presence of 1 mM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 380.47, ALogP 3.76, HBA 3, HBD 1, PSA 66.48, QED 0.71
Compound (SMILES): Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N(C)Cc3ccccc3)cc2)c1
InChIKey: FYTAJCOXVSKAQF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 394.5, ALogP 4.07, HBA 3, HBD 1, PSA 66.48, QED 0.69
Compound (SMILES): CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: HSFGCMJKYHQRQQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant LIMK2 (347 to 659 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 180 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 394.5, ALogP 4.15, HBA 3, HBD 1, PSA 66.48, QED 0.65
Compound (SMILES): N#CCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CJLCYOXEAFXEGB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of PAK mediated recombinant LIMK1 phosphorylation (330 to 637 residues) (unknown origin) incubated for 45 mins followed by ATP addition measured after 105 mins by RapidFire Mass Spectrometry kinase assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 419.51, ALogP 4.04, HBA 4, HBD 1, PSA 90.27, QED 0.6
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: ATMAGFPFVYJWHA-HDJSIYSDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.38, ALogP 4.01, HBA 6, HBD 2, PSA 71.68, QED 0.7
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: DFHQXRLKAFZKPB-SHTZXODSSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.38, ALogP 4.13, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(C(F)(F)F)c4)c3n2)CC1
InChIKey: FSQNGXYJUMATLF-JCNLHEQBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.46, ALogP 5.16, HBA 5, HBD 2, PSA 62.45, QED 0.61
Compound (SMILES): N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)[C@H]1CC[C@H](NCc2ncc3c(n2)NC(=O)CO3)CC1
InChIKey: PIVJTBXDGKAQQI-BPUTZDHNSA-N
Target: Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q4
Assay: Inhibition of potassium channel HCN4 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 467.51, ALogP 1.33, HBA 9, HBD 3, PSA 137.05, QED 0.49
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccccc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: JCIWRQONRGUTBC-QOXGANSBSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.54, ALogP 4.24, HBA 3, HBD 3, PSA 83.8, QED 0.55
Compound (SMILES): N#Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: OKCMKCANLHYTDS-SATZCXPZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): COC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: HOCKLFLZBMGUKW-AHLSRPLNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1924 nM (pChEMBL 5.71999979019165)
Descriptors: MW 460.58, ALogP 4.03, HBA 5, HBD 3, PSA 110.1, QED 0.44
Compound (SMILES): CCOC(=O)Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: NLBOKXXRSIXQSX-IUXZIFGMSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): N#Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: IECKGYHNKLWLFF-AHLSRPLNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 427.55, ALogP 4.11, HBA 4, HBD 3, PSA 107.59, QED 0.53
Compound (SMILES): CCOC(=O)Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1.O=C(O)C(F)(F)F
InChIKey: AVANNKANBWVKGX-IELCCSRCSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 488.63, ALogP 4.35, HBA 5, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(S(N)(=O)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ORECREJCONFHHD-AYEYRVMASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 481.62, ALogP 2.89, HBA 5, HBD 4, PSA 143.96, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CROUIJYHXVQHRA-OVXWWNFRSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ASQMBCCEERIFQP-AYEYRVMASA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 446.55, ALogP 3.94, HBA 4, HBD 4, PSA 121.1, QED 0.42
Compound (SMILES): CNC(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QOHYPPFPTBEEEU-HJYMGNQYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 459.59, ALogP 3.6, HBA 4, HBD 4, PSA 112.9, QED 0.41
Compound (SMILES): CN(C)C(=O)c1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1.O=C(O)C(F)(F)F
InChIKey: FYQXCNURGKPUAC-LEONTYCUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 473.62, ALogP 3.94, HBA 4, HBD 3, PSA 104.11, QED 0.46
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(=O)O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: MONXMXCBSGQDTC-SATZCXPZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 765 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(CC(N)=O)cc3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: BCCZLQYGKJAHNX-SATZCXPZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(C(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: OIBNJVRCTCTXOL-NXAKCKNPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 445.57, ALogP 3.34, HBA 4, HBD 4, PSA 126.89, QED 0.42
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(=O)O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: CZIMQHOYBSEVQT-AHLSRPLNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 460.58, ALogP 3.87, HBA 4, HBD 4, PSA 121.1, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3cccc(CC(N)=O)c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: ABKXFVWKFAXVFL-AHLSRPLNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 1902 nM (pChEMBL 5.71999979019165)
Descriptors: MW 459.59, ALogP 3.27, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Br)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: DTJLQSIMCTZPDP-KXGBIOHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 524.46, ALogP 4.1, HBA 4, HBD 4, PSA 126.89, QED 0.35
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: XALLZNDKDDAFQO-KXGBIOHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 480.01, ALogP 3.99, HBA 4, HBD 4, PSA 126.89, QED 0.39
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc(C(N)=O)cc3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: GPSHLHZVRVCPHY-KXGBIOHPSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.56, ALogP 3.48, HBA 4, HBD 4, PSA 126.89, QED 0.41
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: QJLDODSSPFOUCS-JIXBSQRZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 457.58, ALogP 3.7, HBA 5, HBD 5, PSA 138.5, QED 0.29
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(Cl)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: LHBYFFXOUVRTCW-WUZJXDRUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 492.03, ALogP 4.35, HBA 5, HBD 5, PSA 138.5, QED 0.26
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)c2nc(-c3ccc4c(N)n[nH]c4c3)c(F)[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: IWZOTNVKWURQGU-WUZJXDRUSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.57, ALogP 3.84, HBA 5, HBD 5, PSA 138.5, QED 0.28
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VGWZAHYVUANFST-QYZOEREBSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.58, ALogP 0.37, HBA 6, HBD 6, PSA 176.64, QED 0.12
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: CHCWPXOCMTZBSY-VJTSUQJLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 585.68, ALogP 1.98, HBA 6, HBD 6, PSA 179.72, QED 0.09
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-AWEZNQCLSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 381.4, ALogP 4.6, HBA 4, HBD 1, PSA 58.37, QED 0.84
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(Cl)cc2)no1
InChIKey: BAUZVWBSZFLVIL-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 347.85, ALogP 4.23, HBA 4, HBD 1, PSA 58.37, QED 0.9
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIKey: GQCPYMUOLFAADB-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 395.38, ALogP 4.13, HBA 4, HBD 1, PSA 75.44, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3)nn2)CC1
InChIKey: ADUUVPPWHWVJFK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 391.52, ALogP 3.42, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-LSDHHAIUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human HDAC8 using RHK(Ac)K(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 363.48, ALogP 1.88, HBA 4, HBD 4, PSA 87.3, QED 0.4
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2cccc(C(F)(F)F)c2)N1
InChIKey: CXRLQBYGPWEWJP-LSDHHAIUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 431.48, ALogP 2.9, HBA 4, HBD 4, PSA 87.3, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: VWLQNCBBLLDUFC-HFIQAWKWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 992.19, ALogP -2.55, HBA 14, HBD 11, PSA 373.51, QED 0.06
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)CC2CC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: WEXUTKCJQHLWGY-PBHNCVLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1006.22
Compound (SMILES): CCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: FXMNRJABGLZZHG-FRGVEXLJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1008.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LVLKGQVXAXXSJJ-PBHNCVLYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1006.22
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](OC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRZSGPFMYGLGMX-AXFZOFTKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1018.2
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2C[C@H](SC)C[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: QQKYQAUXDYEBPZ-AXFZOFTKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1034.27
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: RMZLJLMGQDKPQE-RLXPKYQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1018.2
Compound (SMILES): CCOc1ccc(C[C@@H]2NC(=O)CCCSC[C@@H](C(=O)N3C[C@@H](OC)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1
InChIKey: FHJTUNPAVOIOKG-VGTQXBBOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 1032.23
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DZEVULXVNNNNGX-DACMYBEBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 948.11, ALogP -3.38, HBA 13, HBD 11, PSA 371.3, QED 0.06
Compound (SMILES): CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: UAXALIGVPPAHAT-GESINAPRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1022.26
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: SAROBYGIPHQGGW-WRLGQHNVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1020.25
Compound (SMILES): CCCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1
InChIKey: NMHDGUIZZYBIPM-SFKWGLIHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1036.29
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C2CCCCC2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RDXACMZSHYCPJK-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 1034.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCOC)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: PEHZFVBAOMWQGJ-WSCPPPQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCCO)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: RHMYDRIDVHFDSF-WSCPPPQASA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1010.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XHDZGDMJNNYGDX-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1042.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccc2C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: ZHUJORNLGMGOIX-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccc(C)c2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: XISUPLHQRSZXIY-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(C)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LNICPCYYCCDASE-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: OBPIZQPOWAKUBG-STSAMRHRSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 1060.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(OC)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: MHBREDPLUPHLHN-NIFJBHDKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1072.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccccn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: GSUGDZZJDWYRIA-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccnc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HYBOKYCZQCAMNF-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccncc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: LXGLNKPNFPYPDN-LZNUSVCISA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1043.24
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HRLOWUYUFGNHNY-OTQBRQNKSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1056.28
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccccn2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: JOBPTSBRHGMVFL-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CCc2ccncc2)CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: DJUWRCYKBXNLDA-SJMOYVGOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1057.27
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2cccs2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: HMIDMWUTPHTDKB-WRLGQHNVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a expressed in AVP-stimulated HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 1048.28
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(CN4CCCCC4)cc3)cc2[C@H](Nc2ccccc2)C[C@@H]1C
InChIKey: HHLPOWRWLBEWKR-PZGXJGMVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) expressed in Escherichia coli bactosomes using 7-methoxy-4-trifluoromethylcoumarin-3-acetic acid as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 453.63, ALogP 6.64, HBA 3, HBD 1, PSA 35.58, QED 0.47
Compound (SMILES): CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(C)cc2)C[C@@H]1C
InChIKey: PXXDOEMDQBOWHE-BXKMTCNYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated tetra-acetylated histone H4 from His6-tagged BRD4 (1 to 477 aa) (unknown origin) after 1 hr by TR-FRET assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.51, ALogP 5.66, HBA 3, HBD 2, PSA 69.64, QED 0.58
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-UEQSERJNSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccc(-c2ccccc2)cc1
InChIKey: IYBACZJBAZUVGN-CJRSTVEYSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1ccccc1-c1ccccc1
InChIKey: MDUCWMYLNVPTNV-UEQSERJNSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCc1cccc(-c2ccccc2)c1
InChIKey: JWYVFZRNNGAAIG-UEQSERJNSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09848
Assay: Inhibition of intestinal lactase (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 415.53, ALogP 1.8, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PHMGZAICAOYEAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.5, ALogP 4.26, HBA 2, HBD 0, PSA 23.55, QED 0.75
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: QTQLWKLZSPZQTO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 509.72, ALogP 4.5, HBA 7, HBD 0, PSA 61.8, QED 0.44
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: JOMFXRAREZYSMG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 537.77, ALogP 5.28, HBA 7, HBD 0, PSA 61.8, QED 0.34
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: WTRLYZUEDFZGKI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 565.83, ALogP 6.06, HBA 7, HBD 0, PSA 61.8, QED 0.26
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: PFSPMYHTZUFJQW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 593.88, ALogP 6.84, HBA 7, HBD 0, PSA 61.8, QED 0.2
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: SQVWTVHVWIHOSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 8.71 nM (pChEMBL 8.0600004196167)
Descriptors: MW 621.94, ALogP 7.62, HBA 7, HBD 0, PSA 61.8, QED 0.16
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCCC2CCN(CCCN3C(=O)CCc4ccccc43)CC2)C1
InChIKey: FNCJWKNHUAURLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 649.99, ALogP 8.4, HBA 7, HBD 0, PSA 61.8, QED 0.13
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCC(CCCO)CC1
InChIKey: FKIOAWWWCGUPIH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by microplate scintillation counting based radioligand binding assay
Measurement: Ki = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 330.47, ALogP 2.84, HBA 3, HBD 1, PSA 43.78, QED 0.84