lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: FQTAWOSMTOTGBJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 417.53, ALogP 4.73, HBA 4, HBD 1, PSA 49.74, QED 0.47
Compound (SMILES): c1ccc(CC2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: DGBLGFKUPSZRAW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 399.54, ALogP 4.64, HBA 4, HBD 1, PSA 49.74, QED 0.49
Compound (SMILES): COC(=O)c1cc(C(=CCCN=[N+]=[N-])c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIKey: GNCVFLHSYVGQQA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: The compound is evaluated for the inhibitory against HIV -1 protease, a 30% inhibition of HIV-1 protease was observed at a concentration of 100 uM
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.33, ALogP 5.72, HBA 7, HBD 0, PSA 119.82, QED 0.14
Compound (SMILES): CCCN(c1nccc(-c2c(Cl)cc(OC)cc2OC)n1)C(C1CC1)C1CC1
InChIKey: SPFHQARDCUZUIU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Effective dose against human Corticotropin releasing factor receptor 1 stimulated ACTH release from primary rat anterior pituitary cell cultures
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.94, ALogP 5.22, HBA 5, HBD 0, PSA 47.48, QED 0.58
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Br
InChIKey: ZTDPIDKIFMWYDY-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 285.17, ALogP 3.06, HBA 3, HBD 2, PSA 40.95, QED 0.83
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1Cl
InChIKey: MKOFKSXCLASLCV-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 16982.44 nM (pChEMBL 4.769999980926514)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)c(Cl)c1
InChIKey: XZMQQUBVNQBFME-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (21-37).
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): O=[N+]([O-])c1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: BABJGFMBQHGMGQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 251.27, ALogP 2.21, HBA 5, HBD 2, PSA 84.09, QED 0.5
Compound (SMILES): CN1C(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: VOICTBLLXAGMMO-BJESRGMDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 552.63, ALogP -0.91, HBA 7, HBD 6, PSA 196.95, QED 0.26
Compound (SMILES): CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1
InChIKey: URLVCROWVOSNPT-XOTOMLERSA-N
Target: NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11 (SINGLE PROTEIN), Bos taurus
UniProt: Q8HXG6
Assay: Inhibitory activity against bovine heart mitochondrial NADH ubiquinone oxidoreductase (complex I)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 606.93, ALogP 8.89, HBA 6, HBD 2, PSA 85.22, QED 0.08
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OC)c(OC)cc23)c1
InChIKey: XOTGKYTUNDYTBS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 305.34, ALogP 3.37, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12
InChIKey: YUSWMAULDXZHPY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1022 (Primary screen preceding this dose-response assay.)]
Measurement: IC50 = 1634.07 nM (pChEMBL 5.789999961853027)
Descriptors: MW 538.46, ALogP 5.13, HBA 10, HBD 6, PSA 181.8, QED 0.18
Compound (SMILES): CCN(CC)Cc1cn(Cc2cccc(C)c2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc3ccccc3)ccc12
InChIKey: QHKSVUGYRRLAFF-COCZKOEFSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 816.06, ALogP 5.87, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccccc4Cl)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: SZQHWIKPSZISJE-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 834.47, ALogP 5.97, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): N#Cc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: HNEXEAOIWBIZMC-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 835.84, ALogP 6.26, HBA 7, HBD 7, PSA 193.19, QED 0.03
Compound (SMILES): NC(=O)[C@@H]1CCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: WCYSVYGPAPZADV-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 524.58, ALogP -1.65, HBA 7, HBD 7, PSA 205.74, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: GWIQBMQXSQTVNB-LWYYNNOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards Opioid receptor mu 1 using guinea pig ileum (GPI) assay was determined for the compound
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 531.66, ALogP -0.16, HBA 8, HBD 6, PSA 176.64, QED 0.27
Compound (SMILES): CCCCCNC(=O)C(Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12)NC(C)=O
InChIKey: UESXELNYBIOROE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase F (SINGLE PROTEIN), Homo sapiens
UniProt: P10586
Assay: Inhibitory constant of compound against SH2- domain-containing phospho tyrosine phosphatase (Tyrosine phosphatase SHP2) was determined
Measurement: Ki = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 533.58, ALogP 3.64, HBA 5, HBD 4, PSA 153.11, QED 0.22
Compound (SMILES): CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1
InChIKey: GKWPCEFFIHSJOE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 356.81, ALogP 3.56, HBA 4, HBD 1, PSA 62.54, QED 0.78
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: IZYFVXZKRSFZGS-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 796, ALogP 5.4, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): CC(CN1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1
InChIKey: OSMWOUQXOWZMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 464.56, ALogP 4.19, HBA 5, HBD 1, PSA 52.98, QED 0.42
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(I)cc1
InChIKey: HIEFOCVVJHTIMX-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Inhibition of GluR4 expressed in HEK293 cells
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 393.29, ALogP 3.26, HBA 2, HBD 1, PSA 46.17, QED 0.8
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CCC[C@@H]1c1ccc(Br)cc1
InChIKey: PCKHNNAQTBNCBG-ZIAGYGMSSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Inhibition of GluR4 expressed in HEK293 cells
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 346.29, ALogP 3.41, HBA 2, HBD 1, PSA 46.17, QED 0.91
Compound (SMILES): CN(Cc1ccccc1)C1CCN(CC(F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: ZHPQQZJJWUOHFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.57, ALogP 4.23, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): S=c1[nH]ccn1Cc1cccc(Cl)c1Cl
InChIKey: LVHGMHNWDAVLQN-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (37-70)
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 259.16, ALogP 3.9, HBA 2, HBD 1, PSA 20.72, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
InChIKey: ILYOLSHEQDWRAP-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (45-62).
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 235.27, ALogP 2.5, HBA 4, HBD 1, PSA 63.86, QED 0.5
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPFXSWYKPOABFN-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 622.67, ALogP 4.94, HBA 8, HBD 3, PSA 122.03, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)c(F)c3)n2)cc1
InChIKey: BQMLMSARZMEBIQ-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 590.66, ALogP 4.2, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WFYIZTPIVKULTE-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 804.77, ALogP 7.14, HBA 6, HBD 5, PSA 133.52, QED 0.07
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: DDROZLZWYHYOQR-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 775.93, ALogP 4.63, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: PSQPTKLJJATCRJ-ZAQUEYBZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 876.04, ALogP 6.55, HBA 8, HBD 6, PSA 190.36, QED 0.03
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12
InChIKey: ZVOLCUVKHLEPEV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(=C2CC3CCC(C2)N3C)c2ccc(OC)cc2)cc1
InChIKey: YBLMKLANMRPPGX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Effective concentration against stimulation of [35S]GTP-gamma-S, binding in CHO cells transfected with the human opioid receptor delta 1
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 418.58, ALogP 5.24, HBA 3, HBD 0, PSA 32.78, QED 0.64
Compound (SMILES): Cc1cc(Cn2cc[nH]c2=S)ccc1O
InChIKey: NBMYMCOCHJZRJC-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 220.3, ALogP 2.61, HBA 3, HBD 2, PSA 40.95, QED 0.76
Compound (SMILES): C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: LKJPYSCBVHEWIU-KRWDZBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat androgen receptor fused with DNA-binding domain of GAL4 expressed in AR-UAS-bla GripTite 293 cells assessed as inhibition of R1881-induced receptor activation preincubated for 30 mins followed by R1881 addition measured after 16 to 24 hrs by betalactamase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 430.38, ALogP 2.88, HBA 5, HBD 2, PSA 107.26, QED 0.56
Compound (SMILES): CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: IZKLDTRUPWVXIX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-SCH- 58261 from Adenosine A2A receptor in rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 418.42, ALogP 3.41, HBA 9, HBD 2, PSA 124.4, QED 0.45
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: IKMDFBPHZNJCSN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase cleavage
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.37
Compound (SMILES): COc1ccc2c(c1)C1C(CC2)C1c1ccncc1
InChIKey: XPZLSAZRILMQEG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30099
Assay: In vitro inhibition of ACTH-stimulated aldosterone biosynthesis in rat adrenal slices
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 251.33, ALogP 3.53, HBA 2, HBD 0, PSA 22.12, QED 0.81
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: BYJYKJYYOSDFFJ-MLCQCVOFSA-N
Target: MHC class II (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6MGC4
Assay: Ability to inhibit binding of biotinylated rat myelin basic protein 13-mer peptide (RMBP 90-102, Major histocompatibility complex class II to purified DRB1*0101
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 604.75, ALogP 0.18, HBA 7, HBD 7, PSA 233.12, QED 0.07
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: OBZTVKAUYYDOFM-OZBJQVERSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Evaluated for inhibitory activity against Opioid receptor kappa 1 of rabbit vas deferens (RVD)
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 994.21, ALogP -2.89, HBA 12, HBD 14, PSA 407.85, QED 0.02
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(OC(F)(F)F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: KJNVAROEESKDMD-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 862.01, ALogP 6.16, HBA 8, HBD 6, PSA 190.36, QED 0.04
Compound (SMILES): CSCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IBZUVHOHXHJQME-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 821.82, ALogP 8.16, HBA 6, HBD 4, PSA 107.5, QED 0.08
Compound (SMILES): CCN(CC)Cc1cn(Cc2ccc(F)cc2)c2cc(NC(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC3CCCCC3)ccc12
InChIKey: SYZUWUMWFGCTLQ-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 798.02, ALogP 5.65, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): COc1cc2c(cc1Br)CCC1C(c3ccncc3)C21
InChIKey: BKRNEVWSNKCMMT-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Human placental Cytochrome P450 19A1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 330.23, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.82
Compound (SMILES): CCCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: CJRNHKSLHHWUAB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125]AB-MECA from human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 432.44, ALogP 3.8, HBA 9, HBD 2, PSA 124.4, QED 0.42
Compound (SMILES): CC(=O)Nc1cc2c(ccc3ccccc32)oc1=O
InChIKey: GLGOAFMFRQOUSV-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.26, ALogP 2.9, HBA 3, HBD 1, PSA 59.31, QED 0.54
Compound (SMILES): NC(=O)CCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: MZGUDDOPVAJERM-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 818.75, ALogP 6.67, HBA 6, HBD 5, PSA 150.59, QED 0.08
Compound (SMILES): NC(=O)NCCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: JJWHGZUFYLGJMF-OALPUDEUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 847.79, ALogP 6.85, HBA 6, HBD 6, PSA 162.62, QED 0.06
Compound (SMILES): O=C(Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC(Cc1c[nH]cn1)C(=O)NCc1ccccc1
InChIKey: KAIRDRAOLOPZSO-SQTCDLSVSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 827.76, ALogP 7.37, HBA 6, HBD 5, PSA 136.18, QED 0.07
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3cccc(F)c3)n2)cc1
InChIKey: XKIAIGOKZQNHID-PMERELPUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 572.67, ALogP 4.06, HBA 8, HBD 3, PSA 122.03, QED 0.19
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCCCc2ccccc2)cc1
InChIKey: MQSSXWGHQSHMIG-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 818.01, ALogP 5.45, HBA 7, HBD 6, PSA 181.13, QED 0.03
Compound (SMILES): CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: FKCMADOPPWWGNZ-YUMQZZPRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 214.07
Compound (SMILES): NCC(=O)N1CCC[C@H]1B(O)O
InChIKey: BZTBBVKEKPNNBE-YFKPBYRVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of human recombinant DPP9 expressed in HEK293T cells
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 171.99
Compound (SMILES): NC(=O)[C@@H]1CCCNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: RAYNTFITBYGTEZ-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 538.61, ALogP -1.26, HBA 7, HBD 7, PSA 205.74, QED 0.23
Compound (SMILES): NC(=O)[C@@H]1CC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: YHLQBUMFTKANHO-LRSLUSHPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity towards electrically induced contractions in guinea pig ileum expressing Opioid receptor mu 1
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 583.6, ALogP -1.35, HBA 9, HBD 7, PSA 248.88, QED 0.14
Compound (SMILES): NCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: IMODMDGXTZAZLS-TYIYNAFKSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 776.72, ALogP 6.36, HBA 6, HBD 5, PSA 133.52, QED 0.09
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)cc3)n2)cc1
InChIKey: XQALMABJADZMJQ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 558.64, ALogP 4.13, HBA 8, HBD 3, PSA 122.03, QED 0.21
Compound (SMILES): COc1ccc(-c2cnn(-c3ccc(S(=O)(=O)Nc4ccc(CCNC[C@H](O)c5cccnc5)cc4)cc3)n2)cc1F
InChIKey: TYRWFUXOSSJFMQ-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 588.66, ALogP 4.14, HBA 9, HBD 3, PSA 131.26, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: RKIAGHOGEJSAGM-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 608.65, ALogP 5.01, HBA 8, HBD 3, PSA 122.03, QED 0.18
Compound (SMILES): C=CCn1cc2c(nc(NC(=O)Nc3ccc(OC)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DQQUXSVJOCRLLI-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from Adenosine A2b receptor expressed in CHO cells; range 1770-2327
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 430.43, ALogP 3.57, HBA 9, HBD 2, PSA 124.4, QED 0.39
Compound (SMILES): NCCC(NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: SWPAWRHBFNDXEU-RWXFGYRSSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 790.74, ALogP 6.75, HBA 6, HBD 5, PSA 133.52, QED 0.08
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: OJRPKGHYHXYQNY-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 818.8, ALogP 7.53, HBA 6, HBD 5, PSA 133.52, QED 0.06
Compound (SMILES): C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
InChIKey: CXYRUNPLKGGUJF-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 318.39, ALogP 1.06, HBA 4, HBD 1, PSA 59.06, QED 0.51
Compound (SMILES): Oc1c(F)c(F)c(Cn2cc[nH]c2=S)c(F)c1F
InChIKey: KYIHFYLXPPNAKG-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 278.23, ALogP 2.86, HBA 3, HBD 2, PSA 40.95, QED 0.5
Compound (SMILES): CC(C)C[C@H](N)C(=O)N1CCC[C@H]1B(O)O
InChIKey: YZYFOKXDBHHJLB-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In Vitro Inhibition Assay: EnzymesRecombinant human DPPIV (R&D Systems, Cat. No. 1180-SE)Recombinant human DPP8 (Enzo Life Sciences, Cat. No. BML-SE527)Recombinant human DPP9 (R&D Systems, Cat. No. 5419-SE)Recombinant human DPPII (R&D Systems, Cat. No. 3438-SE)Recombinant human FAP (R&D Systems, Cat. No. 3715-SE)Recombinant human PREP (R&D Systems, Cat. No. 4308-SE)Assay Buffers25 mM Tris, pH 8.0 (DPPIV and DPP9)50 mM Tris, pH 7.5 (DPP8)25 mM MES, pH 6.0 (DPPII)50 mM Tris, 140 mM NaCl, pH 7.5 (FAP)25 mM Tris, 0.25 M NaCl, pH 7.5 (PREP)Substrates4000× substrate solution (100 mM Gly-Pro-AMC (VWR, Cat. No. 100042-646) in DMSO, DPPIV, DPP8 and DPP9)4000× substrate solution (100 mM Lys-Pro-AMC (Bachem, Cat. No. I-1745) in DMSO, DPPII)100× substrate solution (2.5 mM Z-Gly-Pro-AMC (VWR, Cat. No. I-1145.0050BA) in DMSO, FAP and PREP)General MaterialsCompound96-well black clear-bottom plates (Costar, Cat. No. 3603)InstrumentationPlate shakerMolecular Devices SpectraMax® M2e microplate readerProtocol1. To prepare the compound for the assay, dissolve it in either DMSO or, if cyclization is suspected, in pH 2.0 water (0.01 N HCl) to a final concentration of 100 mM. For pH 2.0 stocks, incubate at room temperature for a minimum of four hours and up to overnight. From this, prepare a 1 mM stock at pH 7.4 in 50 mM Tris. If the inhibitor is insoluble at this concentration, dilute the 100 mM stock 1:10 to 10 mM. Using this stock, prepare a 0.1 mM stock as described above.2. Prepare a dilution plate for the compound stocks to be tested. Add the 0.1 and/or 1 mM stocks prepared previously to row A of a 96-well plate. From this, perform 1:10 serial dilutions into the appropriate assay buffer down the columns as shown below:3. Prepare 20× substrate solution by diluting the DMSO stocks into the appropriate assay buffer.4. Dilute the enzymes into their appropriate assay buffers. The dilution factor is lot dependent and must be determined prior to performing the assay. The final enzyme concentrations should be 0.1, 0.8, 0.4, 0.2, 1.2, and 0.6 nM for DPPIV, 8, 9, II, FAP and PREP respectively. Add 180 μL to each well needed in columns 2-10.5. Add 20 μL of the compound of interest from the dilution plate prepared in step 2 to columns 2-10 of the assay plate where appropriate. Each sample should be tested in triplicate. Allow this to incubate for 10 minutes at room temperature, shaking the plate for the first two minutes.6. Add 10 μL of 20× substrate prepared in step 3 to each well and allow this to incubate for 15 minutes at room temperature, shaking the plate for the first two minutes.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 228.1
Compound (SMILES): Cc1cccc2nc(N[C@H](C)c3ccc(Br)cc3)oc(=O)c12
InChIKey: IBEVHLOERUNRSM-LLVKDONJSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory concentration against human chymotrypsin
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 359.22, ALogP 4.43, HBA 4, HBD 1, PSA 55.13, QED 0.75
Compound (SMILES): Cc1c(NC(=O)OC(C)(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: OZYJDHXKMVNNPB-CQSZACIVSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory concentration against human chymotrypsin
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 395.46, ALogP 5.02, HBA 6, HBD 2, PSA 93.46, QED 0.64
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1C(=O)O)c1ccccc1N1CCCCC1
InChIKey: QSWCRQMLTDDNGG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 368.39, ALogP 3.12, HBA 4, HBD 2, PSA 98.15, QED 0.8
Compound (SMILES): Oc1cc(Cl)c(Cn2cc[nH]c2=S)c(Cl)c1
InChIKey: PDNOXCRMLLXBNL-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (36-102)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): S=c1[nH]ccn1Cc1ccc(Cl)cc1
InChIKey: VCGVPCBVKFXEQA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibitory Concentration against bovine Dopamine beta hydroxylase (DBH); Range is between (64-133)
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 224.72, ALogP 3.25, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1CCO)c1ccccc1C(=O)O
InChIKey: ZJTFWBVAFXIMFG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.31, ALogP 1.67, HBA 4, HBD 3, PSA 115.14, QED 0.72
Compound (SMILES): O=C(O)C(=O)N(c1ccccc1Cc1ccccc1)c1ccccc1C(=O)O
InChIKey: AIRWUUDFTYLFDG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibition of human protein-tyrosine phosphatase 1B.
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 375.38, ALogP 3.72, HBA 3, HBD 2, PSA 94.91, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIKey: GZSMHJAFZVYLOV-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 624.64, ALogP 4.89, HBA 9, HBD 3, PSA 131.26, QED 0.17
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(-c3ccc(F)c(F)c3)n2)cc1
InChIKey: WHTFIFFVTHLNDG-LJAQVGFWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity for clone human Beta-2 adrenergic receptor from CHO cell membranes in the presence of I-iodocyanopindolol
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 576.63, ALogP 4.27, HBA 8, HBD 3, PSA 122.03, QED 0.2
Compound (SMILES): FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(OCc2ccccc2)CC1
InChIKey: OZJBTWVMOLMZSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 451.52, ALogP 4.61, HBA 5, HBD 1, PSA 58.97, QED 0.43
Compound (SMILES): Cc1c(N(C)C)ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c12
InChIKey: MMIIFAUWTYKIQS-CYBMUJFWSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory concentration against human chymotrypsin
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 323.4, ALogP 3.74, HBA 5, HBD 1, PSA 58.37, QED 0.79
Compound (SMILES): CC(CC1(F)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: QMDVYSZKHYCAPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 445.59, ALogP 5.68, HBA 4, HBD 1, PSA 49.74, QED 0.38
Compound (SMILES): Nc1ncnc2c1ncn2C1C(O)C(O)C2(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)CC12
InChIKey: WOSUREDDZAHDRQ-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity by measuring inositol phosphate accumulation in 1321N1 human astrocytoma cells stably expressing human P2Y purinoceptor 2
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 517.22, ALogP -0.97, HBA 13, HBD 7, PSA 269.9, QED 0.21
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
InChIKey: WRPLGMBDXVBPEG-VGXZEHLRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 981.17, ALogP -2.55, HBA 12, HBD 14, PSA 416.05, QED 0.02
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: CZWWJMLXKYUVTQ-VCZUSBFASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1137.36
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: XPAZYWMYTUESNI-ZHHDAEQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1234.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AQXYHKIZMZEAGF-ZKSYIDMUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes.
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 1375.69
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(NC(=O)Nc2ccccc2Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: LRIRHXFFCRDGFC-SUECKSNHSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 837.33, ALogP 3.72, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): Fc1cccc(CCC2(F)CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: GTODTBQKTGFPQO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1B receptor
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.55, ALogP 5.26, HBA 4, HBD 1, PSA 49.74, QED 0.4
Compound (SMILES): Fc1cccc(CCN2CCN(CC(F)(F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: TUAYXHNSNXKMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Agonist-induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with human 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.53, ALogP 3.93, HBA 5, HBD 1, PSA 52.98, QED 0.43
Compound (SMILES): Oc1c(F)cc(Cn2cc[nH]c2=S)cc1F
InChIKey: UCQCUJWREUJRPA-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P09172
Assay: Inhibition of dopamine beta hydroxylase
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 242.25, ALogP 2.58, HBA 3, HBD 2, PSA 40.95, QED 0.79
Compound (SMILES): Oc1c(Cl)cc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: YBQFPSKXRQURDW-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 275.16, ALogP 3.61, HBA 3, HBD 2, PSA 40.95, QED 0.82
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: ILBHHEXPXBRSKB-FWEHEUNISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 40.6 nM (pChEMBL 7.389999866485596)
Descriptors: MW 711.82, ALogP -1.62, HBA 9, HBD 10, PSA 293.45, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: DIXKOJUSHXZXKB-QKUYTOGTSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 868.01, ALogP -3.09, HBA 11, HBD 13, PSA 386.95, QED 0.02
Compound (SMILES): CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-TVRLZWIASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(Cc1cccc(NC(=O)Nc2ccccc2C)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc1ccc(C)cc1)C(N)=O
InChIKey: YQQZCZBPEZRSPG-NGIIJNKUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of CCK-8 from human Cholecystokinin type B receptor expressing CHO cell membranes 
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 816.92, ALogP 3.38, HBA 7, HBD 9, PSA 253.71, QED 0.06
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCCC4)cn(Cc4cccc(C)c4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC2CCCCC2)cc1
InChIKey: MUMOPRWXBPTVQF-YATWDLPUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro displacement of [3H]S-(p-F-Phe)-homoarginine-K Y-NH2 (at a concentration of 10 uM) from thrombin receptor (PAR-1) on the membranes of CHRF-288-11 cells
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 806.07, ALogP 5.96, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): Oc1ccc(Cn2cc[nH]c2=S)cc1Cl
InChIKey: GYOGVJQBZCLNOQ-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05754
Assay: Inhibition of dopamine beta-hydroxylase (DbetaH) in hypertensive rats when administered orally (or) intraperitoneally
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.72, ALogP 2.95, HBA 3, HBD 2, PSA 40.95, QED 0.79