lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H]1Cc2ccccc2CN(CC(=O)NCCN(CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)CCNC(=O)CN2Cc3ccccc3C[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)C2=O)C1=O
InChIKey: PRNBTKYAMOLYOE-SULQXJCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes
Measurement: Ki = 8.06 nM (pChEMBL 8.09000015258789)
Descriptors: MW 1368.65
Compound (SMILES): N#Cc1ccc(N(c2ccccc2)c2nc(-c3ccc(F)cc3)c(CC(=O)O)s2)cc1
InChIKey: ZSEFTYXIDLEBRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.48, ALogP 5.92, HBA 5, HBD 1, PSA 77.22, QED 0.41
Compound (SMILES): O=C(O)Cc1sc(N(c2ccccc2)c2cccnc2)nc1-c1ccc(F)cc1
InChIKey: HJWBQZDPEIWYMC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.45, ALogP 5.44, HBA 5, HBD 1, PSA 66.32, QED 0.46
Compound (SMILES): CC(c1ccccc1)(c1ccccc1)c1nc(-c2ccc(F)cc2)c(CC(=O)O)s1
InChIKey: NKUNQYZWFFFZEA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 417.5, ALogP 5.93, HBA 3, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): O=C(O)CCc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: KOGPBHKELJXJPX-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.49, ALogP 6.42, HBA 3, HBD 1, PSA 50.19, QED 0.35
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c(OC)c1
InChIKey: OFSMRZJPTZGSGH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1ccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc1OC
InChIKey: BUSSOWPXBXFBJR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1ccc(OC)c(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: ZGVVZGASZMNLFQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 362.39, ALogP 2.76, HBA 5, HBD 1, PSA 69.56, QED 0.72
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(C#N)cc2)cc1OC
InChIKey: BBXLMUFPZQMXED-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 349.35, ALogP 1.88, HBA 7, HBD 2, PSA 108.1, QED 0.8
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2cccnc2)cc1OC
InChIKey: FSVNDGONXFTBAM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 3.5 nM (pChEMBL 8.456000328063965)
Descriptors: MW 325.33, ALogP 1.4, HBA 7, HBD 2, PSA 97.2, QED 0.81
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccncc2)cc1OC
InChIKey: HNWVPJRXORLJSW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki < 3.5 nM (pChEMBL 8.456000328063965)
Descriptors: MW 325.33, ALogP 1.4, HBA 7, HBD 2, PSA 97.2, QED 0.81
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N(C)C)cc2)cc1OC
InChIKey: PNJDRNNCWGNNAG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 367.41, ALogP 2.07, HBA 7, HBD 2, PSA 87.55, QED 0.76
Compound (SMILES): CCN(CC)c1ccc(N/N=C2\C(=O)NN=C2c2ccc(OC)c(OC)c2)cc1
InChIKey: GLWULTGZJGKYKE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.46, ALogP 2.85, HBA 7, HBD 2, PSA 87.55, QED 0.67
Compound (SMILES): Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccc(C)cc2O)cc1
InChIKey: CSYQWDOCPFBEFT-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 478.55, ALogP 4.53, HBA 7, HBD 2, PSA 81.19, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCN(c4ccc(F)cc4)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: TXIJNDQYYAOBGA-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 551.05, ALogP 4.85, HBA 8, HBD 0, PSA 83.7, QED 0.32
Compound (SMILES): CC(=O)c1ccc(N2CCN(c3nc4c(S(=O)(=O)c5ccc(C)c(C)c5)nnn4c4ccc(Cl)cc34)CC2)cc1
InChIKey: GHAWAXHYHWKIPY-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 575.09, ALogP 4.91, HBA 9, HBD 0, PSA 100.77, QED 0.27
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2cccc(F)c2)c1
InChIKey: PTPPUAJLZKQZQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 422.85, ALogP 4.24, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: CRKQRYLKLKGGSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 422.85, ALogP 4.24, HBA 6, HBD 2, PSA 84.73, QED 0.5
Compound (SMILES): CCCNC(=O)c1ccc(C)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIKey: SANKPJIOQDONGS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.44, ALogP 4.29, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Nc1nncc2c1cnn2-c1ccc(F)cc1F
InChIKey: UYGUSJUAUIWJMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 420.42, ALogP 4.04, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): CC(C)CCN1Cc2cc(CC(C)C)c(NC(=N)N)cc2N[C@@H](CC(C)C)C1=O
InChIKey: GTTWHDWKUGXZLX-NRFANRHFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of 1,25-dihydroxyvitamin D3 from GST-tagged VDR ligand binding domain assessed as inhibition of interaction with coactivator proteins by TR-FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 401.6, ALogP 4.41, HBA 3, HBD 4, PSA 94.24, QED 0.38
Compound (SMILES): Cc1cnc(Nc2cncc(N[C@@H](C)c3ncc(F)cn3)n2)s1
InChIKey: LPLPZSMLCGODQL-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.38, ALogP 3.09, HBA 8, HBD 2, PSA 88.51, QED 0.74
Compound (SMILES): COc1cc(Nc2ncc(C)s2)nc(N[C@@H](C)c2ncc(F)cn2)n1
InChIKey: WGKSOSILOJKGAV-VIFPVBQESA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 361.41, ALogP 3.1, HBA 9, HBD 2, PSA 97.74, QED 0.69
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ncc(F)cn3)n2)s1
InChIKey: ODONICFHLYWURU-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.49, ALogP 2.92, HBA 10, HBD 2, PSA 100.98, QED 0.63
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIKey: LDSMDBADLINLQL-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 < 70 nM (pChEMBL 7.15500020980835)
Descriptors: MW 406.46, ALogP 3.82, HBA 4, HBD 3, PSA 95.5, QED 0.62
Compound (SMILES): N#Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIKey: XEASMFSJDVNMPO-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 3960 nM (pChEMBL 5.400000095367432)
Descriptors: MW 417.45, ALogP 3.38, HBA 5, HBD 3, PSA 119.29, QED 0.6
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: XIYQXYGLUJTURF-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 392.44, ALogP 3.51, HBA 4, HBD 3, PSA 95.5, QED 0.64
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)c(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: VGACSWBJQLLJFB-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: OHODDACZFUFQDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 471.43, ALogP 5.24, HBA 3, HBD 2, PSA 51.37, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1C
InChIKey: YIHQDWZWZRGAIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 485.46, ALogP 5.25, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: ABKFNWSCLGGDOH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 499.49, ALogP 5.73, HBA 4, HBD 1, PSA 40.51, QED 0.4
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1C
InChIKey: QQGJOZLAJLPARG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition of 5HT1A receptor
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.51, ALogP 6.12, HBA 4, HBD 1, PSA 40.51, QED 0.35
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(C)C2CCCCC2)ncn1
InChIKey: PPISAGBFBKINCJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 403.51, ALogP 2.45, HBA 6, HBD 2, PSA 118.28, QED 0.79
Compound (SMILES): Cc1cc(S(N)(=O)=O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: PPJCGPOASWRIPM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 443.57, ALogP 3.23, HBA 6, HBD 2, PSA 118.28, QED 0.68
Compound (SMILES): CCCN(c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C)ncn1)C1CCCCC1
InChIKey: WJNRZOPOVIDXMH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 431.56, ALogP 3.23, HBA 6, HBD 2, PSA 118.28, QED 0.69
Compound (SMILES): CCCN(CCC)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C)ncn1
InChIKey: MHHFJYABEVJNEG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 391.5, ALogP 2.31, HBA 6, HBD 2, PSA 118.28, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: NJMCYRLHRLJVGZ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 428.56, ALogP 3.68, HBA 6, HBD 1, PSA 92.26, QED 0.72
Compound (SMILES): CCCCCc1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIKey: DGFRXSRQEQBFIA-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.61, ALogP 7.73, HBA 3, HBD 1, PSA 50.19, QED 0.32
Compound (SMILES): CC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC(C)(C)C2
InChIKey: BQJMQLJEPFRFFT-FQEVSTJZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 459.55, ALogP 7.12, HBA 3, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): CC(C)c1c(C(=O)c2ccc(C(F)(F)F)cc2)c(C2CCCC2)nc2c1[C@@H](O)CC1(CCC1)C2
InChIKey: SNJLJLHEGUOVAN-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.56, ALogP 7.26, HBA 3, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CC3)c2[C@@H](O)C1
InChIKey: JSZWMKRDXTVVRC-FQEVSTJZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 457.54, ALogP 6.87, HBA 3, HBD 1, PSA 50.19, QED 0.51
Compound (SMILES): COc1ccc(COc2ncc(COc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1
InChIKey: IRGAXRVNBKCWJU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 448.48, ALogP 3.03, HBA 10, HBD 1, PSA 119.43, QED 0.41
Compound (SMILES): COc1ccc(COc2ncc(Oc3nc(-c4cnn(C)c4)cnc3N)cc2OC)cc1
InChIKey: WJUXNUKCGGIWMS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R autophosphorylation expressed in HEK293 cells after 1 hr by ELISA
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 434.46, ALogP 3.24, HBA 10, HBD 1, PSA 119.43, QED 0.45
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4)s3)cc12
InChIKey: YMBNZUUECWJCDF-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 364.48, ALogP 3.37, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@H](N)Cc4ccccc4)s3)cc12
InChIKey: YMBNZUUECWJCDF-OAHLLOKOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 > 2200 nM (pChEMBL 5.6579999923706055)
Descriptors: MW 364.48, ALogP 3.37, HBA 6, HBD 3, PSA 92.51, QED 0.49
Compound (SMILES): Cc1n[nH]c2ccc(-c3nnc(NC[C@@H](N)Cc4ccccc4F)s3)cc12
InChIKey: CLSSTGLQHZQBJO-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 after 10 mins by [gamma33]ATP assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.47, ALogP 3.51, HBA 6, HBD 3, PSA 92.51, QED 0.47
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCCCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: ARTUQDFHPDTROR-CDZUIXILSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 497.68, ALogP 7.18, HBA 4, HBD 1, PSA 44.81, QED 0.33
Compound (SMILES): Cc1ccc(CCN2CC[C@@]3(C)c4cc(OC(=O)Nc5ccc(C(C)C)cc5)ccc4N(C)[C@@H]23)cc1
InChIKey: GPHZMPJCQTXPRT-SMCANUKXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.66, ALogP 6.71, HBA 4, HBD 1, PSA 44.81, QED 0.42
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccc(F)cc4)[C@@H]2N3C)cc1
InChIKey: ADPZQJRBJTVDHD-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse brain AChE after 1 hr by modified Ellman's colorimetric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 487.62, ALogP 6.54, HBA 4, HBD 1, PSA 44.81, QED 0.43
Compound (SMILES): Oc1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: YCEGQPBMEPVITP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human PMNL using arachidonic acid as substrate preincubated for 15 mins before substrate addition measured after 10 mins
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 302.79, ALogP 4.91, HBA 4, HBD 2, PSA 45.15, QED 0.72
Compound (SMILES): FC(F)(F)c1cccc(Nc2nc(-c3ccc(Cl)cc3)cs2)c1
InChIKey: ZXICHDGQTHXJKH-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of VCP assessed as conversion of ATP to ADP by enzyme coupled glucokinase assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 354.78, ALogP 6.23, HBA 3, HBD 1, PSA 24.92, QED 0.6
Compound (SMILES): O=C(O)COc1sc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: DQFSKGLGNLOGRN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 455.46, ALogP 5.87, HBA 4, HBD 1, PSA 59.42, QED 0.38
Compound (SMILES): O=C(O)Cc1[nH]c(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1ccc(F)cc1
InChIKey: TYZQQACSZMJZRK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 9140 nM (pChEMBL 5.039999961853027)
Descriptors: MW 422.41, ALogP 5.3, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)Cc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: ACFQRXVIUVXHIY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 434.42, ALogP 5.37, HBA 3, HBD 1, PSA 63.08, QED 0.44
Compound (SMILES): O=C(O)CCc1cnc(C(c2ccc(F)cc2)c2ccc(F)cc2)nc1-c1cccc(F)c1
InChIKey: CREGDXWCPNEVCV-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTH2 receptor expressed in HEK385-7 cells
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 448.44, ALogP 5.76, HBA 3, HBD 1, PSA 63.08, QED 0.39
Compound (SMILES): Cn1cc(C2=C(c3cccnc3)C(=O)NC2=O)c2ccccc21
InChIKey: VFTQJAGTZBWUJS-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 303.32, ALogP 2.14, HBA 4, HBD 1, PSA 63.99, QED 0.74
Compound (SMILES): Cn1cc(C2=C(c3ccc(-c4ccccc4)cc3)C(=O)NC2=O)c2ccccc21
InChIKey: HHFFGVLWZSATAA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 378.43, ALogP 4.41, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): Cn1cc(C2=C(Sc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: BLXHUSFCTBUDQK-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.4, ALogP 3.34, HBA 4, HBD 1, PSA 51.1, QED 0.75
Compound (SMILES): Cn1cc(C2=C(Nc3ccccc3)C(=O)NC2=O)c2ccccc21
InChIKey: JJNQVVXLJXQVLY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta assessed as [gamma33]ATP transfer to biotinylated CREB-peptide substrate after 1 hr by scintillation counting
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 317.35, ALogP 2.66, HBA 4, HBD 2, PSA 63.13, QED 0.73
Compound (SMILES): COc1ccc(C2=NNC(=O)/C2=N\Nc2ccc(N3CCOCC3)cc2)cc1OC
InChIKey: SZWMNQXKKRYAEN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 409.45, ALogP 1.84, HBA 8, HBD 2, PSA 96.78, QED 0.71
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccccc1
InChIKey: QJLGFFLAFOTCJD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 295.3, ALogP 1.39, HBA 6, HBD 2, PSA 87.97, QED 0.83
Compound (SMILES): COc1ccncc1C1=NNC(=O)/C1=N\Nc1ccc(Cl)cc1
InChIKey: PETDGWOELXOBRT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.75, ALogP 2.05, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): COc1ccccc1N/N=C1\C(=O)NN=C1c1cnccc1OC
InChIKey: IVQMASHJLRLJHO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 325.33, ALogP 1.4, HBA 7, HBD 2, PSA 97.2, QED 0.81
Compound (SMILES): COc1cccc(N/N=C2\C(=O)NN=C2c2cnccc2OC)c1
InChIKey: MFGWNLPRMHPFJF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta assessed as NADH level after 10 mins by pyruvate kinase/lactate dehydrogenase coupled spectrophotometric assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 325.33, ALogP 1.4, HBA 7, HBD 2, PSA 97.2, QED 0.81
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCC[n+]2ccccc2)cc1
InChIKey: CRRSCQLMUZSJKA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BChE after 5 mins by Ellman's method
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 256.39, ALogP 2.91, HBA 0, HBD 0, PSA 7.76, QED 0.51
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccco1)Nc1ccccc1-3
InChIKey: XNAKNFLGMSUSLD-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 424.46, ALogP 3.8, HBA 7, HBD 1, PSA 74.1, QED 0.47
Compound (SMILES): Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1
InChIKey: MNOOVRNGPIWJDI-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Inhibition of human CFTR expressed in rat FRT cells coexpressing halide indicator YFP-H148Q assessed as inhibition of halide influx preincubated for 15 mins by FLIPR assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 438.49, ALogP 4.11, HBA 7, HBD 1, PSA 74.1, QED 0.45
Compound (SMILES): COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3n2-c2ccccc2NC3c2ccco2)cc1
InChIKey: FFGIGEFJADNSDW-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 454.49, ALogP 3.81, HBA 8, HBD 1, PSA 83.33, QED 0.45
Compound (SMILES): Nc1nc2c(C(=O)N3CCOCC3)nnn2c2ccccc12
InChIKey: BOKJRPZPDJRUTN-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 298.31, ALogP 0.33, HBA 7, HBD 1, PSA 98.64, QED 0.69
Compound (SMILES): O=C(NC1CC1)c1ccc(F)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIKey: IOGOHHWAXHVPLU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.39, ALogP 3.87, HBA 6, HBD 2, PSA 84.73, QED 0.51
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIKey: IOUDTDNDODCACW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 440.84, ALogP 4.38, HBA 6, HBD 2, PSA 84.73, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1Oc1nncc2c1cnn2-c1ccc(F)cc1F
InChIKey: BNZZRMZLESOOCT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 421.41, ALogP 4.09, HBA 6, HBD 1, PSA 81.93, QED 0.53
Compound (SMILES): O=C(NC1CC1)c1ccc(Cl)c(Oc2nncc3c2cnn3-c2ccc(F)cc2F)c1
InChIKey: RYZANMAYZILVNV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha assessed as phosphorylated ATF2 after 1 hr by HTRF assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.83, ALogP 4.43, HBA 6, HBD 1, PSA 81.93, QED 0.5
Compound (SMILES): Cc1cnc(Nc2cc(N3CCN(C)CC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIKey: RIZYPSQRIHNRNS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 428.54, ALogP 3.44, HBA 9, HBD 2, PSA 82.1, QED 0.62
Compound (SMILES): Cc1cnc(Nc2cc(N3CCOCC3)nc(N[C@@H](C)c3ccc(F)cn3)n2)s1
InChIKey: XCGHYXHBCOQVTC-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 415.5, ALogP 3.53, HBA 9, HBD 2, PSA 88.09, QED 0.63
Compound (SMILES): C[C@H](Nc1nc(Nc2ncc(C#N)s2)cc(N2CCOCC2)n1)c1ccc(F)cn1
InChIKey: ZIPDKFHUDBCNEM-LBPRGKRZSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 kinase in presence of 5 mM ATP
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.48, ALogP 3.09, HBA 10, HBD 2, PSA 111.88, QED 0.61
Compound (SMILES): O=C(Nc1ccc(-c2cccc(Cl)c2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: WDIGSRHNXAUUCE-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): O=C(Nc1ccc(-c2ccc(Cl)cc2Cl)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIKey: DENVPCYEFJNAEA-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 461.33, ALogP 4.82, HBA 4, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C
InChIKey: ATLCLKVCFGVILG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 < 26 nM (pChEMBL 7.585000038146973)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1cccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)c1C
InChIKey: IGKMFPAARDLTHI-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 assessed as PGE2 level after 41 sec by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 420.49, ALogP 4.13, HBA 4, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: UGVUMCKWYHNQJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 527.54, ALogP 6.37, HBA 4, HBD 1, PSA 40.51, QED 0.33
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: GMJFBSUIRRLORG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 67.1 nM (pChEMBL 7.170000076293945)
Descriptors: MW 554.57, ALogP 5.83, HBA 5, HBD 1, PSA 43.75, QED 0.36
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: HUDVPJBZHXPMCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor expressed in CHO-K1 cells after 60 mins
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 565.52, ALogP 6.84, HBA 4, HBD 1, PSA 40.51, QED 0.24
Compound (SMILES): NC(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: RVGPRODDRDZBQK-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 393.49, ALogP 3.38, HBA 5, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): CNS(=O)(=O)c1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)c(C)c1
InChIKey: VRMHMTGDXABXPG-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 457.6, ALogP 3.49, HBA 6, HBD 2, PSA 104.29, QED 0.63
Compound (SMILES): NCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: FQOURJZKLBJPLD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 379.51, ALogP 3.74, HBA 5, HBD 2, PSA 84.14, QED 0.77
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ATFKFGZTHOJXBN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 407.56, ALogP 4.34, HBA 5, HBD 1, PSA 61.36, QED 0.71
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)c1cc(NC2CCCCC2)ncn1
InChIKey: UGDQLQZVEPFUKQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 336.4, ALogP 3.35, HBA 5, HBD 3, PSA 95.59, QED 0.68
Compound (SMILES): CC1(C)Cc2nc(C3CCCC3)c(C(=O)c3ccc(C(F)(F)F)cc3)c(C3CCCC3)c2[C@@H](O)C1
InChIKey: PEMPKZWUOZZQKC-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 485.59, ALogP 7.65, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): O=C(c1ccc(C(F)(F)F)cc1)c1c(C2CCCC2)nc2c(c1C1CCCC1)[C@@H](O)CC1(CCC1)C2
InChIKey: FEPOHJGRQBYUDY-QHCPKHFHSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 497.6, ALogP 7.8, HBA 3, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIKey: JKTJFUOSZGUZHL-NRFANRHFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 473.58, ALogP 7.51, HBA 3, HBD 1, PSA 50.19, QED 0.47
Compound (SMILES): CC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC1(CCC1)C2
InChIKey: QJKLVVVZLDQNKF-QFIPXVFZSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP assessed as cholesterol ester transfer after 4 hrs by microemulsion based fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.59, ALogP 7.65, HBA 3, HBD 1, PSA 50.19, QED 0.45
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCCOc2cccc(F)c2)c1
InChIKey: OIQGPVIYDCPJQQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 388.49, ALogP 1.93, HBA 6, HBD 3, PSA 81.43, QED 0.54
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)c2cccc(F)c2)c1
InChIKey: NOLWAWWUERSXHH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 390.48, ALogP 2.56, HBA 5, HBD 3, PSA 72.2, QED 0.57
Compound (SMILES): Cc1cc(N)nc(CC2CNCC2OCCNCC(F)(F)c2cccc(F)c2)c1
InChIKey: IRAITVAESBBILD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli assessed as formation of nitric oxide by hemoglobin capture assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.47, ALogP 2.64, HBA 5, HBD 3, PSA 72.2, QED 0.56
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AXTSPUMRSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CC(CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O
InChIKey: XRXBNTYHQXKSAO-SXTFGQQDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 22970 nM (pChEMBL 4.639999866485596)
Descriptors: MW 500.68, ALogP 5.16, HBA 5, HBD 2, PSA 108.74, QED 0.52
Compound (SMILES): OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-CURLCGPBSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-XFWSIPNHSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-BDEFQLHKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of GBA1 (unknown origin) using beta-D-[1-14C]glucocerebroside assessed as 4-methylumbelliferrone by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO
InChIKey: UQRORFVVSGFNRO-AATLWQCWSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): OC[C@H]1[C@H](O)[C@H](O)[C@@H](O)CN1CCCCCOCC12CC3CC(CC(C3)C1)C2
InChIKey: XVYLNHVEAOOEGI-XLFJCWSCSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS by cell-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.56, ALogP 1.15, HBA 6, HBD 4, PSA 93.39, QED 0.44
Compound (SMILES): COc1cc(CCC(=O)CC(=O)CCc2ccc(O)cc2)ccc1O
InChIKey: HJFYFYWETUVIHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 20550 nM (pChEMBL 4.690000057220459)
Descriptors: MW 342.39, ALogP 3.2, HBA 5, HBD 2, PSA 83.83, QED 0.68
Compound (SMILES): O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1C[C@@]34C[C@@H](N2)SC4=C[C@H]1O
InChIKey: UASAUPLJUYBGRK-AUXFETMMSA-O
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A after 1 hr in the presence of fluorescent peptide Dabcul-QALPETGEE-Edans by fluorimetry
Measurement: IC50 = 75700 nM (pChEMBL 4.119999885559082)
Descriptors: MW 338.41, ALogP 0.91, HBA 4, HBD 3, PSA 68.13, QED 0.62
Compound (SMILES): CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
InChIKey: JMNXWOFCUJJYEO-HYBUGGRVSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of glucosylceramide synthase (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 418.58, ALogP 3.82, HBA 5, HBD 2, PSA 71.03, QED 0.51
Compound (SMILES): O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)C1[C@H](O)CC(=O)[C@@]3(C[C@@H](O)N2)[C@H]1O
InChIKey: CUHRPNQIGJRXJO-XZXJIDFESA-O
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A after 1 hr in the presence of fluorescent peptide Dabcul-QALPETGEE-Edans by fluorimetry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 356.36, ALogP -1.8, HBA 6, HBD 5, PSA 125.66, QED 0.35
Compound (SMILES): O=P([O-])(O)OC1C=C(c2ccccc2F)Nc2cc3c(cc21)OCO3.[Na+]
InChIKey: NLEBTODLZLKBMC-UHFFFAOYSA-M
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by enzyme assay
Measurement: IC50 = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 365.25, ALogP 3.17, HBA 5, HBD 3, PSA 97.25, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H](Cc1nnc(-c2ccccc2)o1)C(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: VVDNYBNRSBCUTQ-QDSKXPNFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: IC50 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 520.63, ALogP 5.04, HBA 7, HBD 2, PSA 123.42, QED 0.3
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2OC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](O)CO)[C@@H](C)OC1=O
InChIKey: FFTCTTXTQUKETH-WLQPTDKLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin after 20 mins
Measurement: IC50 = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 860.02, ALogP -1.39, HBA 12, HBD 9, PSA 294.91, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H]([C@@H](C)CC)N2C(=O)[C@H](CC[C@H]2O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)O)OS(=O)(=O)O)[C@@H](C)OC1=O
InChIKey: KBCHLKMABDZVKD-LKAQEJCWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin after 20 mins
Measurement: IC50 = 45200 nM (pChEMBL 4.340000152587891)
Descriptors: MW 1006.12
Compound (SMILES): O=C(NC1CCCCC1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IRRGBCHOFRYUCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant cannabinoid CB1 receptor expressed in CHO cells after 3 hrs by liquid scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 377.53, ALogP 4.44, HBA 2, HBD 1, PSA 35.58, QED 0.86