lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CCCC[C@H](O)CCCCCCCC2=C[C@H](C)OC2=O)O1
InChIKey: GBNCDYGXXWZSAO-YZDQYAEISA-N
Target: NADH-ubiquinone oxidoreductase chain 1 (SINGLE PROTEIN), Bos taurus
UniProt: P03887
Assay: Inhibition of Bos taurus (bovine) mitochodrial complex 1 isolated from heart submitochondrial particle by NADH oxidase assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 580.89, ALogP 8.09, HBA 6, HBD 3, PSA 96.22, QED 0.07
Compound (SMILES): CC1(C)CCC[C@]2(C)[C@@H]3C(=CC[C@@H]12)C(=O)O[C@H]3O
InChIKey: SNBMCLVOVBJJOU-MDHDOXDCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed as inhibition of (+/-)-epibatidine-induced calcium influx preincubated for 5 mins followed by (+/-)-epibatidine addition measured for 78 secs by Fluo-4-AM dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.34, ALogP 2.64, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@H](C(N)=O)CSSC[C@H](NC(=O)[C@@H](CC(N)=O)NC3=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: PRXVBAUMWHTDJW-HEDOAMBMSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04774
Assay: Inhibition of rat Nav1.1 channel expressed in Xenopus oocytes by whole cell voltage clamp technique
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1884.19
Compound (SMILES): N#Cc1c(O)c2c(-c3ccc(-c4ccccc4O)cc3)csc2[nH]c1=O
InChIKey: CTESJDQKVOEUOY-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54645
Assay: Activation of rat AMPK-alpha-1-alpha-2beta-1-gamma-1 kinase
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 360.39, ALogP 4.21, HBA 5, HBD 3, PSA 97.11, QED 0.5
Compound (SMILES): CCCCCC(O)/C=C/C=O
InChIKey: JVJFIQYAHPMBBX-FNORWQNLSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in tetracycline induced HEK293 cells assessed as increase in intracellular calcium
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 156.22, ALogP 1.68, HBA 2, HBD 1, PSA 37.3, QED 0.36
Compound (SMILES): CO[C@@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIKey: RMRJXGBAOAMLHD-CTAPUXPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards mu opioid receptor in guinea pig brain membranes using [3H]- DAMGO as radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 467.65, ALogP 4.41, HBA 5, HBD 2, PSA 62.16, QED 0.69
Compound (SMILES): Cc1cc(OCP(=O)(O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: SVXLLCKJKRYATC-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Displacement of [125I]T3 from recombinant thyroid hormone receptor alpha expressed in sf9 cells by scintillation proximity assay
Measurement: Ki = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 364.38, ALogP 4.24, HBA 3, HBD 3, PSA 86.99, QED 0.67
Compound (SMILES): Cc1cc(OCP2(=O)OCC[C@@H](c3cccc(Cl)c3)O2)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: LGGPZDRLTDGYSQ-GYKKGXIBSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from recombinant thyroid hormone receptor beta expressed in sf9 cells by scintillation proximity assay
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 514.99, ALogP 8.08, HBA 5, HBD 1, PSA 64.99, QED 0.32
Compound (SMILES): CN(C)C(=N)NCCC[C@H](N)C(=O)O
InChIKey: YDGMGEXADBMOMJ-LURJTMIESA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 202.26, ALogP -0.74, HBA 3, HBD 4, PSA 102.44, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: BMZQNOXMUPLPCR-PBLORMCUSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1504.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: NHZIEZBGNWRKST-PBLORMCUSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1503.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: UTXXHLKHSCVKAX-UHHAWZIBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1463.62
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: GETSFTABZTXYQF-VDZJBNKISA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1489.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: BKCYQIATYVKSND-DTIGPWBMSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 1476.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: WSCMXXPDFJXAGQ-VVMGYPGNSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1419.56
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: RSRBLZVXKIENAH-JBBYPCQESA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1485.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: SSKLWWSGYBQOQK-VDZJBNKISA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1488.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: LEUZCUAVMSFLRK-UHHAWZIBSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1462.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: OVCHWIUJPVCEAA-BVGDWGTRSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1347.5
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: PAMIOKAAVLKMJH-ZWHMTYGSSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Binding affinity at human EphB2 receptor by isothermal titration calorimetry
Measurement: Kd > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1706.93
Compound (SMILES): OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: WQZGKKKJIJFFOK-QTVWNMPRSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Binding affinity to Escherichia coli FimH
Measurement: Kd = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 180.16, ALogP -3.22, HBA 6, HBD 5, PSA 110.38, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
InChIKey: OVRNDRQMDRJTHS-FMDGEEDCSA-N
Target: Killer cell lectin-like receptor subfamily B member 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27471
Assay: Binding affinity to fluorescein-labeled rat NKR-P1A after 2 hrs by fluorescence assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 221.21, ALogP -3.08, HBA 6, HBD 5, PSA 119.25, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CCCNC(=N)N
InChIKey: YFIGAXMKNSOTJL-XHGYJTEYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 778.91, ALogP -3.44, HBA 11, HBD 12, PSA 331.58, QED 0.02
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: OZAWGNHGKMBPFK-HUZZHFCNSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human complement factor B at pH 9.5 by chromogenic assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 915.02, ALogP -2.09, HBA 13, HBD 13, PSA 386.75, QED 0.02
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: ORBNZKNLOVVYLT-MIGAEMFTSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1199.38
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)CF)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: GLNUBBYUZMKLLF-GMQCWQFGSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1217.37
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: OWMOQCIUHHKZNC-SJRGWJBDSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1200.37
Compound (SMILES): CC(=S)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: IYCYTGOJRVVGGL-MIGAEMFTSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1215.45
Compound (SMILES): CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: YWCILALRNADNSI-XNZBMPBESA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1213.41
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)F)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: KVYNTSGPUCGJAF-SJRGWJBDSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1235.36
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)CO)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: RUEPFGZJCJDIJR-GMQCWQFGSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1215.38
Compound (SMILES): CCCC(=O)NCCCC[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: XMUUKOBHSRGLBS-SYWLZQPCSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1227.43
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: HKFWSTJYCMBYDH-SJRGWJBDSA-N
Target: NAD-dependent protein deacetylase HST2 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P53686
Assay: Binding affinity to Saccharomyces cerevisiae Hst2 by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1253.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)[C@@H](C)CC)[C@@H](C)CC)C(=O)O
InChIKey: IOYZOIKEFKGZDU-QPUKNUKYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat NMDA NR2A receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2352.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)CC)C(=O)O
InChIKey: VTQBQWQOPQHYBK-ZFIHJAGYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat NMDA NR2A receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2463.59
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(=O)O)NC(=O)CN)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: RSPMYQHWMOUHIS-OIGJLTJFSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat NMDA NR2A receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2189.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: HTBKFGWATIYCSF-QGXIKSNHSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00959
Assay: Inhibition of rat NMDA NR2A receptor expressed in xenopus oocytes coexpressing NMDA NR13b assessed as effect on glycine-induced current response at -70 mV by voltage clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2264.21
Compound (SMILES): Nc1c(O)cccc1C(=O)O
InChIKey: WJXSWCUQABXPFS-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase via a fluorescence intensity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 153.14, ALogP 0.67, HBA 3, HBD 3, PSA 83.55, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChIKey: DUTLYPZZJJBEAJ-QISMNGAHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from Long-Evans rat striatal membrane CB1 receptor
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 1088.28
Compound (SMILES): O=C(Nc1ccc(Br)cc1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
InChIKey: SJJKUNDBFWUAQB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 510.21, ALogP 5.26, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CCN(CC)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WRKOKRYWOZCHPP-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 298.41, ALogP 1.16, HBA 4, HBD 1, PSA 59.37, QED 0.77
Compound (SMILES): CC(C)CN(CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N)C(=O)c1ccccc1
InChIKey: YMKJPULNBRODDG-OALUTQOASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 402.51, ALogP 2.62, HBA 4, HBD 1, PSA 76.44, QED 0.73
Compound (SMILES): CC(C)(CN(Cc1ccc(C#N)cc1)C(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: GZBYUTVYJCEJQS-GOTSBHOMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 461.54, ALogP 3.03, HBA 5, HBD 1, PSA 100.23, QED 0.65
Compound (SMILES): CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccccn1
InChIKey: GSLSWBGMFHKOFM-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 290.34, ALogP 1.37, HBA 4, HBD 1, PSA 69.02, QED 0.91
Compound (SMILES): CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccco1
InChIKey: SCKKSARPUHVJHJ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 279.31, ALogP 1.57, HBA 4, HBD 1, PSA 69.27, QED 0.91
Compound (SMILES): CC(COc1ccccc1)OC(=S)Nc1ccccc1
InChIKey: VNYVTYSPNPHBLU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 287.38, ALogP 3.87, HBA 3, HBD 1, PSA 30.49, QED 0.85
Compound (SMILES): Cc1ccc(NC(=S)OC(C)COc2ccccc2)cc1
InChIKey: HAMMCJWGHKJVAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant wild type reverse transcriptase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 301.41, ALogP 4.18, HBA 3, HBD 1, PSA 30.49, QED 0.84
Compound (SMILES): CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cccs1
InChIKey: HBJWZGFYXRRNDE-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 295.38, ALogP 2.04, HBA 4, HBD 1, PSA 56.13, QED 0.92
Compound (SMILES): CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1cc2ccccc2o1
InChIKey: PGMJGCLXTLSETF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 329.38, ALogP 2.72, HBA 4, HBD 1, PSA 69.27, QED 0.94
Compound (SMILES): CC(C)(/C=C/c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: JZWXYRUNYYLGNI-FHQWLQQXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.39, ALogP 2.53, HBA 3, HBD 1, PSA 56.13, QED 0.91
Compound (SMILES): COc1ccc(CCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC
InChIKey: DOUNOGSCSVQUSN-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.38, ALogP 1.3, HBA 5, HBD 1, PSA 74.59, QED 0.76
Compound (SMILES): CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XAPHPOJCVJBGFX-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 227.28, ALogP 0.84, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): CC(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: GPSRJEJHWPGDIR-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 213.26, ALogP 0.45, HBA 3, HBD 1, PSA 56.13, QED 0.74
Compound (SMILES): CC(C)OCCCNCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: GPHQDWFPIRKLNQ-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 271.34, ALogP 0.85, HBA 4, HBD 1, PSA 65.36, QED 0.7
Compound (SMILES): CC(C)(CO)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XJGUWEAPKPNAID-IUCAKERBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 243.28, ALogP -0.19, HBA 4, HBD 2, PSA 76.36, QED 0.72
Compound (SMILES): C#CC(CC)(CC)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: KLJJXTAVXFPWKR-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 > 316 nM (pChEMBL 6.5)
Descriptors: MW 265.33, ALogP 1.23, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CC1
InChIKey: ORCQSEMHRVTHGI-CBAPKCEASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 211.24, ALogP 0.2, HBA 3, HBD 1, PSA 56.13, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCC1
InChIKey: PZKPEQIDDPPZQI-WPRPVWTQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 225.27, ALogP 0.59, HBA 3, HBD 1, PSA 56.13, QED 0.76
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCCC1
InChIKey: HHDXFWACRSCMEH-ONGXEEELSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 239.29, ALogP 0.98, HBA 3, HBD 1, PSA 56.13, QED 0.8
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1(CO)CCCC1
InChIKey: SVTBDUVUVVRIBZ-QWRGUYRKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 269.32, ALogP 0.34, HBA 4, HBD 2, PSA 76.36, QED 0.77
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1CCCCCCC1
InChIKey: OLOICRNYYAKYRZ-JSGCOSHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 281.38, ALogP 2.15, HBA 3, HBD 1, PSA 56.13, QED 0.86
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: PYBULQIMVIUMGL-MGZIPMFSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 305.4, ALogP 2.01, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC(C2)CC1C3
InChIKey: OTMNCRBKPPTVMH-ZCTFTRCFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 305.4, ALogP 1.86, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2
InChIKey: MRNGJTLGEFUMHF-OCEROXQFSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 321.4, ALogP 1.12, HBA 4, HBD 2, PSA 76.36, QED 0.82
Compound (SMILES): COC12CC3CC(CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2
InChIKey: ZSZKSPSDCGAOGK-AFBDPTKZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.42, ALogP 1.78, HBA 4, HBD 1, PSA 65.36, QED 0.85
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNC1C2CC3CC1CC(O)(C3)C2
InChIKey: GNOUIXMFVXQSID-PQJBAPHYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 321.4, ALogP 0.98, HBA 4, HBD 2, PSA 76.36, QED 0.81
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: AQPNOTUHFDEZEY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.89, ALogP 6.79, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: GEZHTECETAHKRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 494.89, ALogP 6.64, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: NXPWZFZLLPAIPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 454.83, ALogP 5.86, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: IWEMHVPAFSDEIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 454.83, ALogP 5.86, HBA 2, HBD 1, PSA 35.58, QED 0.63
Compound (SMILES): CCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: XIVMKQZLVVLIRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 453.84, ALogP 6.46, HBA 2, HBD 0, PSA 23.55, QED 0.45
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: PKRBTURWWKDDGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 72.8 nM (pChEMBL 7.139999866485596)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: RGVBFBQWHQZVFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 460.45, ALogP 6.13, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2cccc(Cl)c2Cl)CC1
InChIKey: BWRQQTYERKIARX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: YTVMPMNEIJFXJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 89.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.89, ALogP 6.79, HBA 2, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: FOWRQJBPBDHQLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 494.89, ALogP 6.64, HBA 2, HBD 1, PSA 35.58, QED 0.51
Compound (SMILES): O=C(NCC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: YSHKWODZAMEKHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.45, ALogP 5.99, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CC(C)(C)NC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2Cl)CC1
InChIKey: MORHMPJDRCOPKR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.38, ALogP 5.21, HBA 2, HBD 1, PSA 35.58, QED 0.74
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCC2)CC1
InChIKey: OLLPWANHULOQCI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 426, ALogP 5.4, HBA 2, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC2CCCCCC2)CC1
InChIKey: AMOQRGVXFGDBST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 440.03, ALogP 5.79, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccccn1
InChIKey: XTDGOCCPXGQIJH-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 291.33, ALogP 0.55, HBA 5, HBD 2, PSA 81.05, QED 0.75
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(Cl)cn1
InChIKey: DBCZDTQNPPCANK-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 325.77, ALogP 1.2, HBA 5, HBD 2, PSA 81.05, QED 0.77
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(C(N)=O)cn1
InChIKey: NFDPROQMTDTWDX-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 334.36, ALogP -0.36, HBA 6, HBD 3, PSA 124.14, QED 0.59
Compound (SMILES): CC(C)(CNC(=O)c1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XLZNCDQDMHLBED-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 347.39, ALogP 0.64, HBA 5, HBD 2, PSA 98.12, QED 0.79
Compound (SMILES): CC(C)(CNC(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: GSLHOAPKLCXTMD-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 346.41, ALogP 1.25, HBA 4, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): CC(C)(CNC(=O)c1cccs1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: WCWFECZCZXXZML-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 352.44, ALogP 1.31, HBA 5, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: OANLDZVRJDMUGO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 914 nM (pChEMBL 6.039999961853027)
Descriptors: MW 446.42, ALogP 5.74, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2Cl)CC1
InChIKey: QOSVXCGYSOHDAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 480.87, ALogP 6.4, HBA 2, HBD 1, PSA 35.58, QED 0.55
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: ZFXWVJXGIBMEAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 431.41, ALogP 5.81, HBA 2, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): O=C(C1CCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: HUANGXBYHXKJET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.35, ALogP 5.03, HBA 2, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCCCC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: HUOUANHERWMMJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 419.4, ALogP 5.81, HBA 2, HBD 0, PSA 23.55, QED 0.53
Compound (SMILES): CC(C)(CNC(=O)c1ccc2c(c1)CCO2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: GQVZTDRMUNZQJM-HOTGVXAUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 388.44, ALogP 1.18, HBA 5, HBD 2, PSA 94.46, QED 0.76
Compound (SMILES): CC(C)(CNC(=O)c1ccc2[nH]cnc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QPKRORKNBAZSFV-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 386.43, ALogP 1.12, HBA 5, HBD 3, PSA 113.91, QED 0.69
Compound (SMILES): CC(C)(CNC(=O)c1ccc2[nH]nnc2c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HIEQELYFCRWECN-STQMWFEESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 387.42, ALogP 0.52, HBA 6, HBD 3, PSA 126.8, QED 0.66
Compound (SMILES): CC(C)(CNC(=O)C(C)(C)C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: VEZXESBJSKUGOR-RYUDHWBXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 326.42, ALogP 0.98, HBA 4, HBD 2, PSA 85.23, QED 0.79
Compound (SMILES): CC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: PUHZEJJYYSFZNV-GJZGRUSLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.48, ALogP 1.9, HBA 4, HBD 2, PSA 85.23, QED 0.75
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NCC2CCCCC2)CC1
InChIKey: LTCYWRLZUYNAQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 440.03, ALogP 5.65, HBA 2, HBD 1, PSA 35.58, QED 0.65
Compound (SMILES): Cc1ccccc1C(c1ccc(Cl)cc1)N1CCN(C(=O)NC(C)(C)C)CC1
InChIKey: XMHRIFZRYCUJAT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.97, ALogP 4.86, HBA 2, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: NHYLIJVMJKZCQG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 479.97, ALogP 6.11, HBA 2, HBD 1, PSA 35.58, QED 0.57
Compound (SMILES): O=C(NC1CCCCCC1)N1CCN(C(c2ccc(Cl)cc2)c2ccccc2C(F)(F)F)CC1
InChIKey: DOXSRKJXSVOAIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebella membrane
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 494, ALogP 6.5, HBA 2, HBD 1, PSA 35.58, QED 0.49
Compound (SMILES): CC(C)(CNC(=O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OLFHOQNZMJPBFI-SFTDATJTSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 505.42, ALogP 4.07, HBA 4, HBD 2, PSA 85.23, QED 0.57
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: YTWYAQLLBQVJFF-KBPBESRZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human plasma by fluorescence assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 382.46, ALogP 0.8, HBA 5, HBD 2, PSA 102.3, QED 0.73
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)cc1O
InChIKey: PZHNKNRPGLTZPO-VZRGJMDUSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using Rh-EVNNLDAEFK fluorogenic peptide as substrate incubated for 3 hrs by FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 328.5, ALogP 6.37, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): CC1=CC(=O)C2(O1)c1c(cc(/C=C/c3ccc(O)c(O)c3)oc1=O)OC2c1ccc(O)c(O)c1
InChIKey: ZGKUEJPXTILOCD-GORDUTHDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of recombinant Influenza A virus H1N1 neuraminidase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.41, ALogP 3.46, HBA 9, HBD 4, PSA 146.66, QED 0.43
Compound (SMILES): COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O
InChIKey: DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS-mediated NO production in LPS-stimulated mouse RAW264.7 cells after 24 hrs by Griess reagent method
Measurement: IC50 = 19550 nM (pChEMBL 4.710000038146973)
Descriptors: MW 286.28, ALogP 2.81, HBA 5, HBD 2, PSA 75.99, QED 0.89
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: IKIIZLYTISPENI-ZFORQUDYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 = 6410 nM (pChEMBL 5.190000057220459)
Descriptors: MW 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.3
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl
InChIKey: BSWAWVOHMZNXOS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12
InChIKey: LBBJNGFCXDOYMQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 198.22, ALogP 2.32, HBA 1, HBD 2, PSA 48.65, QED 0.57
Compound (SMILES): CC1OC(=O)c2cc(O)c(O)c(O)c21
InChIKey: AGUVVAYMPQDJDX-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of sulfhydryl-labeled human recombinant Akt1 expressed in baculovirus assessed as phosphorylation of recombinant Bad protein by Western blotting
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 196.16, ALogP 1.03, HBA 5, HBD 3, PSA 86.99, QED 0.43