lovingscience/chembl-v37-raw-activities huggingface dataset:
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-induced increase in intracellular Ca2+ concentration by Fluo-4-AM dye based spectrofluorimetry
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
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 M member 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R455
Assay: Antagonist activity against rat TRPM8 expressed in HEK293 cells assessed as inhibition of icilin-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): CCC1(CC)N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIKey: ORGYNUKDWVRYBJ-ZQIDGUAPSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 563.5, ALogP 4.09, HBA 5, HBD 3, PSA 82.7, QED 0.47
Compound (SMILES): O=C(NCCN1CCOCC1)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: ZULOPCMLZWFEKU-ZLZBJJAKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human His-tagged MDM2 (1 to 118 residues) using FAM tagged p53-based peptide by fluorescence prolarization based protein binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 575.51, ALogP 4.23, HBA 5, HBD 3, PSA 82.7, QED 0.5
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2NC3(CCCCC3)[C@@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)cc1
InChIKey: BIDSEXPFIMKDMF-LOLKONATSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of PMDM6-F fluorescent probe from human recombinant His-tagged MDM2 (1 to 118 residues) after 15 mins by fluorescence polarization assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 582.46, ALogP 6.12, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CS(=O)(=O)Cn1cnc2c(N3CCOCC3)nc(-c3cccc4[nH]ccc34)cc21
InChIKey: RSBOHAFEBOHQLU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of human ATR using ATP substrate measured after 3 hrs
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.49, ALogP 2.42, HBA 7, HBD 1, PSA 93.11, QED 0.55
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O
InChIKey: SSPHMGCXSJLCMP-ZIAGYGMSSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
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 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (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: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of Jak3 (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 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 = 269.15 nM (pChEMBL 6.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of recombinant LIMK1 (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 = 169.82 nM (pChEMBL 6.769999980926514)
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 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 = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 419.51, ALogP 4.04, HBA 4, HBD 1, PSA 90.27, QED 0.6
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1
InChIKey: LZNRTNXWTSKNMC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.97, ALogP 4.69, HBA 8, HBD 1, PSA 80.35, QED 0.38
Compound (SMILES): CN1CCC(CNc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: RXIOLPKAVOQIOE-UHFFFAOYSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.42, ALogP 4.05, HBA 6, HBD 1, PSA 54.69, QED 0.69
Compound (SMILES): O[C@H]1CC[C@H](Nc2ccn3ncc(-c4cccc(OC(F)(F)F)c4)c3n2)CC1
InChIKey: ATMAGFPFVYJWHA-HDJSIYSDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3 (unknown origin)
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3 (unknown origin)
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
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: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human Flt3 (unknown origin)
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
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: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of potassium channel Cav3.2 (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): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1NC(=N)NC(=O)CSc1cccc2ccccc12
InChIKey: UVRXMGICDWZBSS-NTZWLTRZSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: A5Z252
Assay: Inhibition of Influenza A virus H1N1 Neuraminidase N1
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 532.58, ALogP -0.47, HBA 9, HBD 8, PSA 201.3, QED 0.12
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 9000 nM (pChEMBL 5.046000003814697)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki = 1370 nM (pChEMBL 5.860000133514404)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki = 6390 nM (pChEMBL 5.190000057220459)
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: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis
Measurement: Ki > 8180 nM (pChEMBL 5.086999893188477)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate
Measurement: IC50 = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 585.68, ALogP 1.98, HBA 6, HBD 6, PSA 179.72, QED 0.09
Compound (SMILES): CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O
InChIKey: KFGQNXFUJFZCKJ-RDAHNBDFSA-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 = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 707.78, ALogP 3.5, HBA 7, HBD 5, PSA 185.79, QED 0.1
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-SNQLSURLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by liquid scintillation counting method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1C[C@H]2CC[C@@H](CC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: ZNJPNLLIMMTKCN-FBNXWHBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig membranes by liquid scintillation counting method
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 767.93, ALogP 1.26, HBA 8, HBD 8, PSA 234.84, QED 0.15
Compound (SMILES): CC(C)(C)c1cc(NC(=O)[C@@H]2CCCN2c2ccc(C(F)(F)F)cc2)no1
InChIKey: YGFQBPYOYXCHSZ-AWEZNQCLSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
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: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
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]2CCCN2C2CCOCC2)on1
InChIKey: FWARWBPCFONFSB-ZDUSSCGKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production after 30 mins
Measurement: EC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.42, ALogP 2.55, HBA 5, HBD 1, PSA 67.6, QED 0.93
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 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 5.42 nM (pChEMBL 8.270000457763672)
Descriptors: MW 391.52, ALogP 3.42, HBA 6, HBD 0, PSA 46.42, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: KYEDFGNSKLCWNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.57, ALogP 3.97, HBA 7, HBD 0, PSA 59.31, QED 0.39
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3cccc4cnccc34)nn2)CC1
InChIKey: FDCHXWBYCLDODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 456.59, ALogP 4.36, HBA 7, HBD 0, PSA 59.31, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: FQRXUQIAZYDCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.62, ALogP 4.76, HBA 7, HBD 0, PSA 46.42, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: XDFFHOCWALNYAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 473.65, ALogP 5.15, HBA 7, HBD 0, PSA 46.42, QED 0.31
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(-c4ccsc4)cc3)nn2)CC1
InChIKey: QRCFVXJHTKTGJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 487.67, ALogP 5.54, HBA 7, HBD 0, PSA 46.42, QED 0.27
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(N(C)C)cc3)nn2)CC1
InChIKey: JGDAHRAXXNLDGS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 434.59, ALogP 3.49, HBA 7, HBD 0, PSA 49.66, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(CCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: XZONNCQQDNOYMJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.61, ALogP 4.14, HBA 7, HBD 0, PSA 46.42, QED 0.37
Compound (SMILES): COc1ccccc1N1CCN(CCCCCc2cn(-c3ccc(SC)cc3)nn2)CC1
InChIKey: IXQUACGJMOXDCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of of [3H]8-OH-DPAT from human 5HT1A receptor after 60 mins by filtration binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 451.64, ALogP 4.53, HBA 7, HBD 0, PSA 46.42, QED 0.33
Compound (SMILES): O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1
InChIKey: YYSCXBPFYMVUDP-LSDHHAIUSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKK(Ac) as substrate by fluorimetric analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) substrate by fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10 nM (pChEMBL 8)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10 nM (pChEMBL 8)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
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 V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at human vasopressin V1b expressed in HEK293 cells after 5 hrs by firefly luciferase reporter gene assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 1056.28