lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCN(c2cc(C(F)(F)F)nc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)n2)CC1
InChIKey: VXHHIPNHNBMMJV-HXUWFJFHSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: YMFDSPVIOOOQTH-HXUWFJFHSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 501.56, ALogP 2.69, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: UKDXGNZPPKPUKO-LJQANCHMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 487.53, ALogP 2.35, HBA 7, HBD 2, PSA 97.18, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCN(C5COC5)CC4)nc(C(F)(F)F)n3)C2)cc1
InChIKey: NINLJGBDNUJAET-OAQYLSRUSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 543.59, ALogP 2.46, HBA 8, HBD 1, PSA 97.62, QED 0.57
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4ccc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MKHYOYUIGKEBPI-GOSISDBHSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 502.55, ALogP 2.09, HBA 8, HBD 1, PSA 101.28, QED 0.64
Compound (SMILES): N#Cc1ccc(CCNC(=O)[C@@H]2CCCN(c3cc(N4CCNCC4)nc(C(F)(F)F)n3)C2)cn1
InChIKey: YNLLKLRKSASFQV-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in Jurkat cells assessed as intracellular cAMP level after 1 hr by HTRF assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 488.52, ALogP 1.75, HBA 8, HBD 2, PSA 110.07, QED 0.63
Compound (SMILES): CCN1CCN(c2cc(N3CCC[C@@H](C(=O)NCCc4cnc(C#N)nc4)C3)nc(C(F)(F)F)n2)CC1
InChIKey: MJKSBDOYJVJJGS-GOSISDBHSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 517.56, ALogP 1.87, HBA 9, HBD 1, PSA 114.17, QED 0.59
Compound (SMILES): CN1CCN(c2cc(N3CCCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: JNWZPZQICCVLFU-FQEVSTJZSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 501.56, ALogP 2.84, HBA 7, HBD 1, PSA 88.39, QED 0.65
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-IBGZPJMESA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CCC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: PIWZTMSNVDVOEQ-LJQANCHMSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 487.53, ALogP 2.45, HBA 7, HBD 1, PSA 88.39, QED 0.67
Compound (SMILES): CN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-SFHVURJKSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CN1CCN(c2cc(N3CC[C@@H]3C(=O)NCCc3ccc(C#N)cc3)nc(C(F)(F)F)n2)CC1
InChIKey: IMDHTJNGKGZRCP-GOSISDBHSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 473.5, ALogP 2.06, HBA 7, HBD 1, PSA 88.39, QED 0.69
Compound (SMILES): CCN1CCN(c2cc(N3CC[C@H]3C(=O)NCCc3ccc(C#N)nc3)nc(C(F)(F)F)n2)CC1
InChIKey: HFCRZUQHFUTZFW-SFHVURJKSA-N
Target: Transcriptional regulator ERG (SINGLE PROTEIN), Homo sapiens
UniProt: P11308
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.52, ALogP 1.84, HBA 8, HBD 1, PSA 101.28, QED 0.63
Compound (SMILES): O/N=C/c1nc(CCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: KSMHDBPIJWXMSI-WGOQTCKBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 404.51, ALogP 4.85, HBA 6, HBD 3, PSA 90.63, QED 0.22
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: WBLSVMZKFSZDDW-MFKUBSTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of paraoxon-inhibited recombinant human AChE measured up to 10 mins by Ellman's method
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 390.49, ALogP 4.46, HBA 6, HBD 3, PSA 90.63, QED 0.24
Compound (SMILES): CC(C)(C)NC(=O)c1nn(-c2ccc(F)cc2F)c2c1[C@H]1CC[C@@H]2C1
InChIKey: NTPZXHMTJGOMCJ-WDEREUQCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: Ki = 985.2 nM (pChEMBL 6.010000228881836)
Descriptors: MW 345.39, ALogP 4.04, HBA 3, HBD 1, PSA 46.92, QED 0.89
Compound (SMILES): Cn1c(C2(C)CC2)c/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OCC(C)(C)O)n1C[C@H]1CCCO1
InChIKey: KGEIODBQUGJOLN-BYSQADMESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: EC50 > 27000 nM (pChEMBL 4.568999767303467)
Descriptors: MW 495.54, ALogP 3.97, HBA 6, HBD 1, PSA 77.98, QED 0.63
Compound (SMILES): CC(C)(C)c1cn(C[C@H]2CCCO2)/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OCc2ccccn2)s1
InChIKey: NYHRWJVBTARQAN-UZZGYCMZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: HEK293 cells stably expressing human CB2 receptors were grown until a confluent monolayer was formed. Briefly, the cells were harvested and homogenized in TE buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA) using a polytron for 2X10 second bursts in the presence of protease inhibitors, followed by centrifugation at 45,000 ug for 20 minutes. The final membrane pellet was re-homogenized in storage buffer (50 mM Tris-HCl, 1 mM MgCl2, and 1 mM EDTA and 10% sucrose) and frozen at -78 C. until used. Saturation binding reactions were initiated by the addition of membrane preparation (protein concentration of 5 ug/well for human CB2) into wells of a deep well plate containing [3H]CP 55,940 (120 Ci/mmol, a nonselective CB agonist commercially available from Tocris) in assay buffer (50 mM Tris, 2.5 mM EDTA, 5 mM MgCl2, and 0.5 mg/mL fatty acid free BSA, pH 7.4). After 90 min incubation at 30 C., binding reaction was terminated by the addition of 300 uL/well of cold assay buffer.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 519.59, ALogP 5.76, HBA 6, HBD 0, PSA 65.71, QED 0.42
Compound (SMILES): CN(C)CCNc1cnn(C2CC(C)(C)CC(C)(C)C2)c(=O)c1Br
InChIKey: ODCAZILQOIHJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Radioligand Binding Assay: Plasma membranes prepared from HEK 293 EBNA cells transfected with human CB1 or CB2 cannabinoid receptors (3.7 or 3.3 .mu.mol/mg protein, receptor concentration; PerkinElmer) were used for the radioligand binding studies. The composition of incubation buffer for CB1 assay was 50 mM Tris base, 2.5 mM EDTA, 5 mM MgCl.sub.2 and 0.5 mg/ml fatty acid free BSA and for CB2 assay was 50 mM Tris base, 2.5 mM EGTA, 5 mM MgCl.sub.2 and 1 mg/ml fatty acid free BSA; pH was adjusted to 7.4 by adding 1N HCl. Plasma membranes were diluted with incubation buffer to provide a final protein concentration of 2.4 .mu.g (CB1) or 8 .mu.g (CB2) per well in non-binding surface polystyrene 96-well assay plates (Corning). Compound solutions were prepared in silanized glass tubes and dispensed using pipette tips with SUPERSLIK.TM. surface. Competition studies were performed using a final concentration of 0.72 nM [.sup.3H]-CP 55,940 (100-180 Ci/mmol, specific activity; PerkinElmer) against test compounds.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 399.38, ALogP 3.76, HBA 5, HBD 1, PSA 50.16, QED 0.82
Compound (SMILES): Cc1c2n(c(=O)c3cc(OC(=O)C(C)(C)C)cc(OC(=O)C(C)(C)C)c13)CCCC2
InChIKey: PIRXZRZNBGBOKB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 413.51, ALogP 4.55, HBA 6, HBD 0, PSA 74.6, QED 0.53
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: LHAPOGAFBLSJJQ-GUTACTQSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 393.51, ALogP 3.92, HBA 4, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCN3)c1ccc(F)cc1
InChIKey: WPJSNLWFVMFFSG-FPOVZHCZSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of human dopamine D1 receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 379.48, ALogP 3.89, HBA 4, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKVLXSNNBUSNOA-XWGVYQGASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 491.59, ALogP 1.56, HBA 5, HBD 5, PSA 154.54, QED 0.32
Compound (SMILES): Cc1cc(C)c(C[C@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(N)=O)c(C)c1
InChIKey: XNBWKHVQZJPNPX-SDHOMARFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at GFP-fused mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as recruitment of beta-arrestin-2 after 10 mins by BRET assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 494.64, ALogP 2.01, HBA 5, HBD 4, PSA 138.75, QED 0.44
Compound (SMILES): COc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1
InChIKey: SQNJCPSJSYBCFC-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 331.36, ALogP 1.21, HBA 7, HBD 3, PSA 126.75, QED 0.47
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OC(C)C)cc3)cc2)c1
InChIKey: PSZYZEZKPQGGPA-QHCPKHFHSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of LAP binding to human alphavbeta6 integrin receptor after 1 hr by competitive solid-phase binding ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.61, ALogP 4.57, HBA 7, HBD 3, PSA 119.01, QED 0.25
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: DCDROSDZJJENGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HeLa cells harboring MMTV promoter by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 398.52, ALogP 5.4, HBA 3, HBD 2, PSA 58.14, QED 0.58
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: WFWYPLJPWQFIDB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HeLa cells harboring MMTV promoter by luciferase reporter gene assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 382.48, ALogP 4.76, HBA 3, HBD 2, PSA 58.14, QED 0.62
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HeLa cells harboring MMTV promoter by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cnccc2[nH]1)C1CC1
InChIKey: ACXWUSNNWQQMLC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HeLa cells harboring MMTV promoter by luciferase reporter gene assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 366.48, ALogP 5.06, HBA 2, HBD 2, PSA 48.91, QED 0.64
Compound (SMILES): Cc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2cnccc2[nH]1)C(C)(C)C
InChIKey: CFDUSNZVLMAHPE-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HeLa cells harboring MMTV promoter by luciferase reporter gene assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 382.52, ALogP 5.7, HBA 2, HBD 2, PSA 48.91, QED 0.59
Compound (SMILES): c1ccc2c(c1)nc(N1CCOCC1)c1c3ccccc3[nH]c21
InChIKey: DGTKIMFDUXFOIV-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 303.37, ALogP 3.71, HBA 3, HBD 1, PSA 41.15, QED 0.58
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4ccccc34)CC[C@@H]12
InChIKey: FINYFOYZAZLCFE-FPOVZHCZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin)
Measurement: Ki = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 388.51, ALogP 3.89, HBA 5, HBD 0, PSA 35.75, QED 0.68
Compound (SMILES): CN1CCN2c3c(cccc31)[C@@H]1CN(CCCc3noc4cc(F)ccc34)CC[C@@H]12
InChIKey: ZJYUQATUAGWNGI-FPOVZHCZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of adrenergic alpha1B receptor (unknown origin)
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 406.51, ALogP 4.03, HBA 5, HBD 0, PSA 35.75, QED 0.65
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCC3)c1ccc(F)cc1
InChIKey: CSRUCKYTDYTZMI-VXKWHMMOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of human 5HT1A receptor
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 378.49, ALogP 4.41, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): O=C(CCCN1CC[C@H]2[C@@H](C1)c1cccc3c1N2CCO3)c1ccc(F)cc1
InChIKey: DLXKEWOEEPMPHX-PMACEKPBSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 380.46, ALogP 3.86, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)[C@@H](CO)NC(=O)c1ccnc2ccccc12
InChIKey: PSQZNYNIMSKARP-BLLLJJGKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 purified from human seminal plasma using Lys-Ala-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 338.37, ALogP 0.84, HBA 5, HBD 2, PSA 106.32, QED 0.86
Compound (SMILES): C[C@@H](NC(=O)c1ccnc2ccccc12)C(=O)N1CCC[C@H]1C#N
InChIKey: CJZDFIOVUXAMNO-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 322.37, ALogP 1.87, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccncc1
InChIKey: QNDFOEYFDNZPFT-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 258.28, ALogP 0.33, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1
InChIKey: XLDGEWVOCOXLNE-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.38, ALogP 1.99, HBA 4, HBD 1, PSA 86.09, QED 0.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1OC
InChIKey: PEIGQCUUABOKIO-INIZCTEOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.43, ALogP 2.01, HBA 6, HBD 1, PSA 104.55, QED 0.8
Compound (SMILES): N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1
InChIKey: NPTPMAMSSQKOKH-KRWDZBQOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.39, ALogP 1.86, HBA 5, HBD 1, PSA 109.88, QED 0.9
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1ccncc1
InChIKey: QWDLZJWJBMCYCH-LBPRGKRZSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 272.31, ALogP 0.25, HBA 4, HBD 1, PSA 86.09, QED 0.85
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CCNCC1
InChIKey: AAKIUXAGDURVCO-NSHDSACASA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.33, ALogP -0.38, HBA 4, HBD 2, PSA 85.23, QED 0.73
Compound (SMILES): Cn1cncc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: ZLOHMZQDNJLLNP-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP -0.34, HBA 5, HBD 1, PSA 91.02, QED 0.81
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cnn[nH]1
InChIKey: AUGPBTYKMNUDPD-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)c1nc[nH]n1
InChIKey: LTHNMKNDEOGPBM-ZETCQYMHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.25, ALogP -0.95, HBA 5, HBD 2, PSA 114.77, QED 0.72
Compound (SMILES): N#C[C@@H]1CCCN1C(=O)CNC(=O)Cc1c[nH]cn1
InChIKey: SXYMSDCEMARUFK-JTQLQIEISA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 261.28, ALogP -0.42, HBA 4, HBD 2, PSA 101.88, QED 0.77
Compound (SMILES): Cc1ncsc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: PCAKJIOLXFXXJM-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.34, ALogP 0.7, HBA 5, HBD 1, PSA 86.09, QED 0.88
Compound (SMILES): Cc1ncoc1C(=O)NCC(=O)N1CCC[C@H]1C#N
InChIKey: UPQFPOMWLDEBGI-VIFPVBQESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 0.23, HBA 5, HBD 1, PSA 99.23, QED 0.84
Compound (SMILES): COc1ccc(-c2nc3c(C(=O)NCC(=O)N4CCC[C@H]4C#N)ccnc3[nH]2)cc1
InChIKey: KNEATCQGGFDGRB-AWEZNQCLSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Enzymatic Assay: Enzyme activities were determined kinetically in a final volume of 200 μl for 10 minutes at 37° C. by measuring the initial velocities of pNA release (405 nm) from the substrate using a Spectramax plus microtiterplate reader (Molecular devices). One unit of enzyme activity was defined as the amount of enzyme that catalyzes the release of 1 μmol pNA from the substrate per minute under assay conditions. The chromogenic substrate Gly-Pro-p-nitroanilide (100 μmol/l) was used at pH 8.3 for DPP IV, Lys-Ala-p-nitroanilide (1 mmol/l) at pH 5.5 for DPP II, Ala-Pro-p-nitroanilide (300 μmol/l) at pH 7.4 for DPP9 and Ala-Pro-p-nitroanilide (2 mmol/l) at pH 7.4 for FAP activity measurement. To evaluate the endopeptidase activity of FAP and the influence of inhibitors thereon, Z-Gly-Pro-AMC and Z-Gly-Pro-p-nitroanilide were used at a final concentration of 300 and 100 μmol/l, respectively. The substrate concentrations were chosen around the Km value obtained under the assay conditions used. Buffer compositions for the DPP assays were reported before in the purification articles−vide supra. The FAP assay buffer consisted of 50 mM Tris pH7.4 containing 100 mmol/l NaCl and 0.1 mg/ml bovine serum albumin. The PREP activity was measured as described by Brandt et al. using the chromogenic substrate Z-Gly-Pro-p-nitroanilide (0.25 mmol/l) at pH 7.5 in the presence of 10 mmol/l DTT. Test compounds were dissolved and diluted in DMSO (final concentration DMSO during assay 5% v/v) except for FAP where dilution of the inhibitor was done in water. Inhibitors are pre-incubated with the enzyme for 15 min at 37° C. before starting the assay by the addition of substrate. The concentration of enzyme and of inhibitor during the preincubation is double of the final concentration during activity measurement.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.43, ALogP 1.88, HBA 6, HBD 2, PSA 124, QED 0.67