lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: HYKTXCHYRXFJMV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.57, ALogP 2.15, HBA 7, HBD 2, PSA 99.18, QED 0.52
Compound (SMILES): O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccccc4Cl)CC3)cc2)CCOCC1
InChIKey: XFCISDUWYSMJOU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.99, ALogP 2.49, HBA 7, HBD 2, PSA 99.18, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1
InChIKey: INGMGORXRMQEAG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 475.57, ALogP 1.85, HBA 8, HBD 2, PSA 108.41, QED 0.48
Compound (SMILES): CCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: AGVRSARENXIYBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 256.33, ALogP 1.32, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: PMPTYBFGYDFLFU-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 861 nM (pChEMBL 6.070000171661377)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: YIZSSRKAWPWUOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 440.55, ALogP 4.8, HBA 5, HBD 1, PSA 61.08, QED 0.49
Compound (SMILES): CCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: ILSOSVAUZNKTQH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 454.57, ALogP 5.19, HBA 5, HBD 1, PSA 61.08, QED 0.46
Compound (SMILES): CC(C)n1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: AKAUSOQEQIKBNW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 454.57, ALogP 5.36, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): CCCCn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: HJYJEONSUZVOQP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.6, ALogP 5.58, HBA 5, HBD 1, PSA 61.08, QED 0.43
Compound (SMILES): CCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: MPEJTVDXBYIUJC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: DANSMPOIRWMPCA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.41, ALogP 2.2, HBA 3, HBD 2, PSA 89.26, QED 0.87
Compound (SMILES): CC(C)C(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)(C)C
InChIKey: CWAMDNKPRNQARP-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 312.44, ALogP 2.59, HBA 3, HBD 2, PSA 89.26, QED 0.9
Compound (SMILES): CC(C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: CKAYCQXFILBHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): CCCC(C)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QSFJQYWMTFBTCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.35, ALogP 1.71, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CCCC(CC)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: HAACFJPQNWDJLD-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 284.38, ALogP 2.1, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CCCC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C
InChIKey: KYFGVGNLKHYTLG-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 preincubated with compound for 15 mins by carbon dioxide hydration assay
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 298.41, ALogP 2.34, HBA 3, HBD 2, PSA 89.26, QED 0.84
Compound (SMILES): CC(C)Cn1c2ccc(C3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIKey: VHQCXUVWFNWJBR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.6, ALogP 5.43, HBA 5, HBD 1, PSA 61.08, QED 0.44
Compound (SMILES): Cn1cc2c(n1)CCc1c-2c2c(c3c4cc(C5CCCCO5)ccc4n(C4CCCC4)c13)CNC2=O
InChIKey: AANHDPNKSQAGIM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGF-stimulated VEGFR2 autophosphorylation in HUVEC
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 480.61, ALogP 5.89, HBA 5, HBD 1, PSA 61.08, QED 0.39
Compound (SMILES): CCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GJHJPNQJJDDGMK-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): CCCCCCCCCCCn1cc(CCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HDMAMPJZZMETIV-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WNRYFPGBHSMMSQ-OXHPVDPFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 400.52, ALogP -0.65, HBA 9, HBD 6, PSA 143.89, QED 0.25
Compound (SMILES): COC(=O)c1cccc2c1Oc1ccccc1N=C2
InChIKey: SDVPFOUQQWZGMJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 253.26, ALogP 3.33, HBA 4, HBD 0, PSA 47.89, QED 0.62
Compound (SMILES): CCCCCCCCCCn1cc(CCCN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: WESSLVVPBLSCJX-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.57, ALogP 0.13, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: VRJPTDKBAXVMJT-KUNQJQEJSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of alpha-galactosidase from coffee beans
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.44, ALogP -0.1, HBA 6, HBD 6, PSA 113.18, QED 0.31
Compound (SMILES): Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(N5CCN(C)CC5)nc34)CC2)no1
InChIKey: FZTUPODAEPTYNG-UHFFFAOYSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of human recombinant Aurora C expressed in baculovirus system
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.4, ALogP 2.09, HBA 8, HBD 1, PSA 80.56, QED 0.61
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccccc1
InChIKey: NOXDIPWNQOTUAB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 395.14, ALogP 5.56, HBA 2, HBD 1, PSA 29.1, QED 0.42
Compound (SMILES): COc1ccc(C(=O)NC(Sc2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
InChIKey: MRIRDTYIRGDISF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.16, ALogP 5.57, HBA 3, HBD 1, PSA 38.33, QED 0.39
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc([N+](=O)[O-])cc1
InChIKey: DNTIPHKVCXUYRM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced currents
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 440.14, ALogP 5.47, HBA 4, HBD 1, PSA 72.24, QED 0.22
Compound (SMILES): O=C(NC(Sc1ccc(Cl)cc1)C(Cl)(Cl)Cl)c1ccc(Br)cc1
InChIKey: APLQHKFABMHWHP-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of noxious cold-induced receptor activation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 474.03, ALogP 6.32, HBA 2, HBD 1, PSA 29.1, QED 0.32
Compound (SMILES): Cc1ccc(C(=O)NC(Sc2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)cc1
InChIKey: XFAKQJSOOQVAHX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of URB597-induced intracellular calcium influx
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 419.72, ALogP 5.12, HBA 4, HBD 1, PSA 72.24, QED 0.24
Compound (SMILES): BrCc1ccccc1
InChIKey: AGEZXYOZHKGVCM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10 nM (pChEMBL 8)
Descriptors: MW 171.04, ALogP 2.58, HBA 0, HBD 0, PSA 0, QED 0.57
Compound (SMILES): CCOC(=O)CBr
InChIKey: PQJJJMRNHATNKG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 167, ALogP 0.94, HBA 2, HBD 0, PSA 26.3, QED 0.45
Compound (SMILES): Cl.N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1
InChIKey: RFVUEADLXWIXOH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin) by MAo-Glo kit analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 801.14, ALogP 6.62, HBA 6, HBD 12, PSA 191.64, QED 0.02
Compound (SMILES): C#CCNCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)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)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O)[C@@H](C)O
InChIKey: GUGWDQDHQUKIPU-PQGNQBTRSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Irreversible inhibition of LSD1
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 2292.68
Compound (SMILES): Oc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2
InChIKey: KLGQSVMIPOVQAX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to TNKS2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 312.32, ALogP 3.66, HBA 4, HBD 1, PSA 46.01, QED 0.87
Compound (SMILES): C/C=C/C[C@@H](C)C(=O)[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: YJDYDFNKCBANTM-QCWCSKBGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: TP_TRANSPORTER: increase in Calcein-AM intracellular accumulation (Calcein-AM: 0.25 uM) in MDR-CEM cells
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1214.65
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O
InChIKey: GNWWFEVBHYESNK-XGGJEREUSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 296.48, ALogP 5.22, HBA 2, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): C/C=C/C=C/C=C\CC/C=C/C(=O)NCC(C)(C)O
InChIKey: LHFKHAVGGJJQFF-UEOYEZOQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in CHO cells preincubated for 1 hr followed by radioligand addition measured after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 263.38, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.4
Compound (SMILES): Cc1ccc(N=C=O)cc1N=C=O
InChIKey: DVKJHBMWWAPEIU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 174.16, ALogP 1.93, HBA 4, HBD 0, PSA 58.86, QED 0.51
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: MYHXHCUNDDAEOZ-FOSBLDSVSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 2, PSA 74.6, QED 0.42
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: BGKHCLZFGPIKKU-LDDQNKHRSA-N
Target: Solute carrier organic anion transporter family member 2A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00910
Assay: TP_TRANSPORTER: inhibition of PGE2 uptake in PGT-expressing HeLa cells
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.47, ALogP 4.28, HBA 3, HBD 2, PSA 74.6, QED 0.39
Compound (SMILES): CC(=O)NCC(=O)N[C@@H](CO)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](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C
InChIKey: PCONEFYGCDFYOM-UFBWGLHSSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 expressed in pLysS cells after 24 hrs by optimized fluorescent polarization based saturation binding assay
Measurement: Kd = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 1351.54
Compound (SMILES): CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1
InChIKey: HEQDZPHDVAOBLN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 channel assessed as inhibition of allyl isothiocyanate-induced intracellular calcium influx
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 355.4, ALogP 1.2, HBA 7, HBD 1, PSA 90.92, QED 0.76
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1c1ccccc1C(F)(F)F
InChIKey: ZFLWDHHVRRZMEI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 356.3, ALogP 3.35, HBA 5, HBD 1, PSA 81.47, QED 0.51
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CYECJCHCQBPTIK-OEIWMXHLSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding Assay: All the FP based experiments were performed in MICROFLUOR 2 Black, "U" Bottom, 96-well Microtiter Plates (ThermoSci.) and FP was measured as mP units in a microplate reader (Tecan Ultra) with excitation at 485 nm and emission at 530 nm. To dilutions of WDR5Δ23 (2.2-0 uM) in 100 ul assay buffer (0.1M Phosphate, 25 mM KCl, 0.01% Triton, pH 6.5) 20 ul of a fixed concentration of the tracer in the assay buffer was added, followed by an addition of 5 ul DMSO to give 125 ul of total volume. Each assay had two controls: blank (without protein and tracer) and tracer only (without protein). The plates were incubated on a shaker at room temperature to reach equilibrium and mP values were measured at the 3 hour time point.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 387.44, ALogP -3.39, HBA 6, HBD 8, PSA 212.52, QED 0.1
Compound (SMILES): CCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: GOWXONIFDQHALJ-ZDVFKUJDSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.47, ALogP -1.09, HBA 9, HBD 6, PSA 143.89, QED 0.28
Compound (SMILES): CCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: HXLITFAGQOAVKE-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 386.49, ALogP -0.69, HBA 9, HBD 6, PSA 143.89, QED 0.27
Compound (SMILES): CCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: DCJWZIGHKBTFDW-OXHPVDPFSA-N
Target: Probable alpha-glucosidase Os06g0675700 (SINGLE PROTEIN), Oryza sativa Japonica Group
UniProt: Q653V7
Assay: Inhibition of rice alpha-glucosidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 400.52, ALogP -0.3, HBA 9, HBD 6, PSA 143.89, QED 0.26
Compound (SMILES): CCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: BNEBWGRZFSZRAG-XLGNRPJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 7.4 after 10 mins by fluorimetry
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 428.57, ALogP 0.48, HBA 9, HBD 6, PSA 143.89, QED 0.23
Compound (SMILES): CCCCCCCCCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: NQJWAXBXRCRIRR-FPDSAVIVSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.63, ALogP 1.26, HBA 9, HBD 6, PSA 143.89, QED 0.2
Compound (SMILES): CCCOCCCCCCn1cc(CN[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)nn1
InChIKey: FLUOEQUIGPEGGG-WKTMMLQWSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase after 10 mins by fluorimetry
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 402.49, ALogP -1.46, HBA 10, HBD 6, PSA 153.12, QED 0.23
Compound (SMILES): O[C@@H]1[C@@H](O)[C@H](O)[C@@H](NCc2cn(CCc3ccccc3)nn2)[C@H](O)[C@H]1O
InChIKey: YAYXNORBGXQXFG-ZDVFKUJDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of recombinant beta-glucocerebrosidase at pH 5.2 after 10 mins by fluorimetry
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 364.4, ALogP -2.2, HBA 9, HBD 6, PSA 143.89, QED 0.34
Compound (SMILES): COC(=O)c1cccc2c1Cc1ccccc1N=C2
InChIKey: RNCCOSMXJQOWRS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 251.28, ALogP 3.13, HBA 3, HBD 0, PSA 38.66, QED 0.62
Compound (SMILES): Cc1cc(OCCCN2C3CN(C)CC32)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: VVCHINSCYNDMKE-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Intrinsic activity at human histamine H4 receptor expressed in human SK-N-MC cells assessed as inhibition of forskolin-induced cAMP responsive element-beta-galactosidase activity after 6 hrs by colorimetric cAMP assay
Measurement: Kd = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.49, ALogP 3.75, HBA 4, HBD 1, PSA 44.16, QED 0.51
Compound (SMILES): Cc1nc(N2CCOCC2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CGUSMFXMNDINBL-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 422.6, ALogP 4.53, HBA 6, HBD 0, PSA 41.49, QED 0.6
Compound (SMILES): Cc1nc(-c2ccccn2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SFUPJWCVPLXENZ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1nc(-c2cccnc2)sc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: SQRYZHXHZZAKRK-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 414.58, ALogP 5.76, HBA 5, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)nnn1-c1ccc(F)cc1F
InChIKey: UBKCIYMLUUFSDB-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 433.51, ALogP 5.1, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
InChIKey: XTZNCVSCVHTPAI-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 33807.8 nM (pChEMBL 4.46999979019165)
Descriptors: MW 415.57, ALogP 4.11, HBA 5, HBD 4, PSA 81.95, QED 0.31
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2ccccc2)ccc1O
InChIKey: IJTVGIOQMJOXGO-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 417.55, ALogP 3.3, HBA 6, HBD 4, PSA 91.18, QED 0.31
Compound (SMILES): CC(=O)O.NC(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: QVUFRLYDTHLHTI-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 475.59, ALogP 2.79, HBA 7, HBD 6, PSA 146.3, QED 0.19
Compound (SMILES): O=C(Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: NUMKSHPDXMTIAA-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 312.76, ALogP 3.36, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): NC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: LZKXNZXRQFFQAH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 327.77, ALogP 2.82, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: AEIHJAGESPJDDO-MOAMTLHQSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Agonist activity at human recombinant P2Y4 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 509.3, ALogP -0.95, HBA 11, HBD 6, PSA 222.36, QED 0.18
Compound (SMILES): CCN(CC)CC.O=c1ccn([C@@]23C[C@H]2[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]1
InChIKey: KIZYLLIBNRZPJA-QJXOTMQHSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 494.18, ALogP -2.05, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)noc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: PBKPCQGTLBWXBQ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): Cc1onc(-c2ccc(Cl)cc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CNMDDAFIBJNBFQ-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 431.97, ALogP 6.55, HBA 4, HBD 0, PSA 42.16, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3c(-c4ccccc4)nn(C)c3Cl)ccc2c1
InChIKey: BHVLKNXTDWOMMA-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 430.98, ALogP 5.98, HBA 4, HBD 0, PSA 33.95, QED 0.39
Compound (SMILES): Cc1onc(-c2ccccc2)c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: CUVRRTILZWEZCN-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 397.52, ALogP 5.89, HBA 4, HBD 0, PSA 42.16, QED 0.42
Compound (SMILES): CC(=O)O.CS(=O)(=O)Nc1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: KVEWFLGJDBNYAW-UQIIZPHYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 510.65, ALogP 2.67, HBA 8, HBD 5, PSA 137.35, QED 0.19
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChIKey: TVWAEQRFKRTYIG-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2cc(Cl)ccc2Cl)ccc1O
InChIKey: JBDRHRUVGADQON-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.44, ALogP 4.61, HBA 6, HBD 4, PSA 91.18, QED 0.26
Compound (SMILES): CC(=O)O.Cc1cc(C)cc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: LKTHORNZFCSYDK-SNYZSRNZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 445.6, ALogP 3.92, HBA 6, HBD 4, PSA 91.18, QED 0.29
Compound (SMILES): CNC(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SAGGCAPQVJYEGE-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 341.8, ALogP 3.08, HBA 3, HBD 3, PSA 73.99, QED 0.68
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)C(NC1CC1)c1ccccc1
InChIKey: SKYALJGMRAGHEN-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 367.84, ALogP 3.61, HBA 3, HBD 3, PSA 73.99, QED 0.64
Compound (SMILES): CN(C)C(C(=O)Nc1cc2cc[nH]c(=O)c2cc1Cl)c1ccccc1
InChIKey: SWUSXUHTTZKEQG-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 355.83, ALogP 3.42, HBA 3, HBD 2, PSA 65.2, QED 0.75
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4)ccc32)cc1
InChIKey: CYDLCUXCVZSTJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 288.32, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccccc4C(F)(F)F)ccc32)cc1
InChIKey: KXMIQTYNLXAGIV-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4cccc(C(F)(F)F)c4)ccc32)cc1
InChIKey: MBWIUTICWNMOQW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to PR
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1CNC[C@H]1c1ccc(Cl)cc1
InChIKey: XBFAFSAUQFDEOK-JKSUJKDBSA-N
Target: Serine/threonine-protein kinase N2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16513
Assay: Inhibition of PRKCL2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 402.28, ALogP 3.78, HBA 3, HBD 3, PSA 73.99, QED 0.62
Compound (SMILES): CCN(CC)CC.CO/N=c1\ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: YSTSARZCYLQSIB-BKZSBQMKSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 513.18, ALogP -2.4, HBA 13, HBD 7, PSA 268.89, QED 0.13
Compound (SMILES): CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: CSFOGBZJBHSYFU-CNAMJEKYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 739.37, ALogP -4.21, HBA 20, HBD 9, PSA 362.44, QED 0.07
Compound (SMILES): CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cc/c(=N/OC)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: VRDDLMOUKGBIFO-ZNYGVHBGSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Agonist activity at human recombinant P2Y6 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production by scintillation proximity assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 768.41, ALogP -4.1, HBA 21, HBD 9, PSA 366.96, QED 0.07
Compound (SMILES): CCCc1nc(C)c2c(NS(C)(=O)=O)nc3ccc(OC)nc3n12
InChIKey: WYHTXPAKFZNNJB-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Inhibition of PDE1B
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 349.42, ALogP 1.92, HBA 7, HBD 1, PSA 98.48, QED 0.76
Compound (SMILES): Cc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 327.38, ALogP 3.45, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2Cl)cc1)Nc1ccccc1C(=O)O
InChIKey: QCINTPVMKFHWPN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 379.84, ALogP 5.28, HBA 2, HBD 2, PSA 66.4, QED 0.61
Compound (SMILES): Cc1cc(OCCCNCCc2c[nH]cn2)ccc1-c1nc2c(C)c(F)ccc2[nH]1
InChIKey: DTGZGHPOXFQXNP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.49, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.36
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3nc4ccccc4s3)ccc2c1
InChIKey: JUQKBZXPODCAKJ-MRXNPFEDSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of [3H]N-alpha-methylhistamine from rat cloned histamine H3 receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 373.52, ALogP 5.54, HBA 4, HBD 0, PSA 29.02, QED 0.47
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2nc3ccccc3n12
InChIKey: JHZTZJQZFCCJBJ-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 426.59, ALogP 6.1, HBA 5, HBD 0, PSA 33.43, QED 0.35
Compound (SMILES): Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)sc2ncnn12
InChIKey: BCSPALWWQLYRIR-CQSZACIVSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 receptor
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 377.52, ALogP 4.34, HBA 6, HBD 0, PSA 46.32, QED 0.53
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc2nc(-c3cn4c(n3)SCC4)ccc2c1
InChIKey: UWCNFUQEKWPTHW-OAHLLOKOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 364.52, ALogP 4.23, HBA 5, HBD 0, PSA 33.95, QED 0.69
Compound (SMILES): Cc1nc2ccccn2c1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1
InChIKey: KOLWUEPBLSFTTN-QGZVFWFLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 370.5, ALogP 4.88, HBA 4, HBD 0, PSA 33.43, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)cc1
InChIKey: NBGUCSNEMUHHJX-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): CC(=O)O.NS(=O)(=O)c1cccc(COCCOCCCCCCNC[C@H](O)c2ccc(O)c(CO)c2)c1
InChIKey: BDDTUXBLJQXXHC-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant beta3 adrenergic receptor expressed in CHO cells assessed as induction of intracellular cAMP accumulation after 30 to 45 mins
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 496.63, ALogP 1.95, HBA 8, HBD 5, PSA 151.34, QED 0.21
Compound (SMILES): O=C(CNCc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl
InChIKey: UIWCYNRIHYQWRJ-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Prkce
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 341.8, ALogP 2.91, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): Fc1ccc(-n2ncc3cc(-c4ccc(C(F)(F)F)cc4)ccc32)cc1
InChIKey: HLQDKDNOSPNGGW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 356.32, ALogP 5.85, HBA 2, HBD 0, PSA 17.82, QED 0.41
Compound (SMILES): N#Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: VUTMSTDGJXSCFU-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: IUMAGUPBPGESDT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)cc1
InChIKey: WCYCETJNKIDBFS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.34, ALogP 4.7, HBA 3, HBD 0, PSA 41.61, QED 0.54
Compound (SMILES): Cc1ccccc1-c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: QSKMILLSYSDJSW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluorescent-labeled Dexamethasone from GR by fluorescent polarization assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): Cc1cccc(-c2ccc3c(cnn3-c3ccc(F)cc3)c2)c1
InChIKey: KTIZFJWMSMRJHW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.35, ALogP 5.14, HBA 2, HBD 0, PSA 17.82, QED 0.5
Compound (SMILES): CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O
InChIKey: AUQBDVFQGQPNMV-ZTJBWJTDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) expressed in HEK293 cell membrane co-expressing Awe-Lon mutant assessed as reduction of amyloid beta-40 production
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 565.58, ALogP 4.54, HBA 5, HBD 1, PSA 89.54, QED 0.55
Compound (SMILES): CCc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: VWLICWIIYRNSBY-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 341.41, ALogP 3.7, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): CC(C)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: WDOKYKUATUAREU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 355.44, ALogP 4.26, HBA 5, HBD 0, PSA 39.82, QED 0.55
Compound (SMILES): Cn1c2ccsc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: HIZGLSDRZMTSGJ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 3.14, HBA 5, HBD 0, PSA 39.82, QED 0.57
Compound (SMILES): COc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: PFZLVRJOFMJDJK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Liver Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 954 (Counter assay for activators of Human Pyruvate Kinase M2 isoform)]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.38, ALogP 3.15, HBA 6, HBD 0, PSA 49.05, QED 0.57
Compound (SMILES): CSc1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C
InChIKey: KNCIHDGEEMFGMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of human PKM2 assessed as ATP product formation after 1 hr by luminescent pyruvate kinase-luciferase coupled assay
Measurement: AC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 359.45, ALogP 3.86, HBA 6, HBD 0, PSA 39.82, QED 0.52
Compound (SMILES): Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3ccccc3F)c(=O)c21
InChIKey: QWORNIYQFHGHHU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: Secondary assay for Activators of Human Pyruvate Kinase M2 isoform. (Class of assay: confirmatory) [Related pubchem assays: 1634, 1631 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 375.45, ALogP 2.87, HBA 6, HBD 0, PSA 62.88, QED 0.52
Compound (SMILES): O=C(CCc1ccn(-c2ccccc2)n1)Nc1ccccc1C(=O)O
InChIKey: JTPKNNPOAKKBFI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): O=C(CCc1cnn(-c2ccccc2)c1)Nc1ccccc1C(=O)O
InChIKey: IEULSRXWLQARLO-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 335.36, ALogP 3.14, HBA 4, HBD 2, PSA 84.22, QED 0.72
Compound (SMILES): Cc1c(CC(C)C(=O)Nc2ccccc2C(=O)O)cnn1-c1ccc(O)cc1
InChIKey: XUZKZJUMJQXACN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from GRP109A receptor in presence of 4% human serum
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 379.42, ALogP 3.4, HBA 5, HBD 3, PSA 104.45, QED 0.61