lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: OJICYBSWSZGRFB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin) by LC/MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.02, ALogP 6.76, HBA 5, HBD 1, PSA 58.87, QED 0.27
Compound (SMILES): Cc1cc(-c2ccccc2C(F)(F)F)cc2cn[nH]c12
InChIKey: BHLICBDDYVMRMM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 276.26, ALogP 4.56, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): Cn1ncc2cc(-c3ccccc3C(F)(F)F)ccc21
InChIKey: TXKNNFBWMGCAIH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 7410 nM (pChEMBL 5.130000114440918)
Descriptors: MW 276.26, ALogP 4.26, HBA 2, HBD 0, PSA 17.82, QED 0.65
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1Cl
InChIKey: BIWXFLAZRBTWMI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 296.68, ALogP 4.9, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: NXFIEIXVSJMOQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human wildtype TRPA1 channel expressed in CHO-K1 cells tagged with GCaMP6 by measuring calcium flux measured after 24 hrs by FLIPR tetra analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 276.26, ALogP 4.56, HBA 1, HBD 1, PSA 28.68, QED 0.69
Compound (SMILES): CCc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: WEDVMUWMFDQGFT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 290.29, ALogP 4.81, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): CC(C)c1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: LMTHLRLOCUUWOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 25400 nM (pChEMBL 4.590000152587891)
Descriptors: MW 304.32, ALogP 5.37, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1C1CC1
InChIKey: CIACKZWBHIJWSD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 302.3, ALogP 5.13, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): FC(F)c1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: PVRXMDUFHCZPHZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 312.24, ALogP 5.19, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): C=CC(=O)N(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: FPYRLQBPXRLUTF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.34, ALogP 2.64, HBA 3, HBD 1, PSA 58.64, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)NN(Cc1ccccc1)C(=O)CN1C(=O)C=CC1=O
InChIKey: ZHKBXYYPMBVKBW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 1 hr by Z'-LYTE kinase assay in presence of 75 uM ATP
Measurement: IC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 359.38, ALogP 1.38, HBA 5, HBD 1, PSA 96.02, QED 0.65
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: CDEWSNIFQPDLLX-MNOVXSKESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 311.36, ALogP 0.82, HBA 4, HBD 4, PSA 103.7, QED 0.53
Compound (SMILES): C[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIKey: IDAODEAROOVHFR-JAVCKPHESA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 273.38, ALogP 1.43, HBA 4, HBD 3, PSA 66.4, QED 0.69
Compound (SMILES): O=C(N[C@@H](CO)C(=O)O)C(CS)Cc1ccsc1
InChIKey: PVVSZRZBRAMYSJ-GKAPJAKFSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 289.38, ALogP 0.4, HBA 5, HBD 4, PSA 86.63, QED 0.55
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)C(CS)Cc1ccsc1)C(=O)O
InChIKey: WHFDDNQNFTUOGJ-ZVNPMWNISA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 303.41, ALogP 0.79, HBA 5, HBD 4, PSA 86.63, QED 0.56
Compound (SMILES): O=C(O)CNC(=O)C1(CS)CCCC1
InChIKey: UBPRFDJMOQSYAV-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 44.1 nM (pChEMBL 7.360000133514404)
Descriptors: MW 217.29, ALogP 0.68, HBA 3, HBD 3, PSA 66.4, QED 0.61
Compound (SMILES): C[C@H](NC(=O)C1(CS)CCCC1)C(=O)O
InChIKey: PHZREIWXZXJZLO-ZETCQYMHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 231.32, ALogP 1.07, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1(CS)CCCC1)C(=O)O
InChIKey: VYDZHYRRODGVRG-ZETCQYMHSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 3.45 nM (pChEMBL 8.460000038146973)
Descriptors: MW 275.33, ALogP 0.52, HBA 4, HBD 4, PSA 103.7, QED 0.53
Compound (SMILES): O=C(O)C[C@H](NC(=O)C1(CS)CCCCC1)C(=O)O
InChIKey: KKAXFAHAUFECNP-QMMMGPOBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 289.35, ALogP 0.91, HBA 4, HBD 4, PSA 103.7, QED 0.54
Compound (SMILES): CSCC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: LAWYJLWHLHONTG-JEDNCBNOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 151.3, ALogP 1, HBA 3, HBD 2, PSA 26.02, QED 0.59
Compound (SMILES): C[S+]([O-])CC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: GHIZSDRJSYGDOW-DZXBWKEJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 167.3, ALogP 0.01, HBA 3, HBD 2, PSA 49.08, QED 0.46
Compound (SMILES): CCCC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: JQKMNDVRKXBDGK-RGMNGODLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 133.26, ALogP 1.43, HBA 2, HBD 2, PSA 26.02, QED 0.56
Compound (SMILES): COCC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: XQIWVNIMJWSCMG-JEDNCBNOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 135.23, ALogP 0.28, HBA 3, HBD 2, PSA 35.25, QED 0.54
Compound (SMILES): CCOCC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: UPJZTVITAWSATB-RGMNGODLSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 149.26, ALogP 0.67, HBA 3, HBD 2, PSA 35.25, QED 0.44
Compound (SMILES): CCOC[C@H](N)CS.O=C(O)C(F)(F)F
InChIKey: JWXUJGCWLFCCBW-JEDNCBNOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of human recombinant APN using L-Ala-beta-NA as substrate after 30 mins by fluorimetry
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 135.23, ALogP 0.28, HBA 3, HBD 2, PSA 35.25, QED 0.54
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(CO)c2)s1
InChIKey: OTTUKFWYXDYDMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 310.37, ALogP 3.84, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(CO)cc2)s1
InChIKey: SQPBDFYKEJXWKE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.37, ALogP 3.84, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CC(C)Oc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: NSSGWTVHLIFHPL-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 338.43, ALogP 5.14, HBA 4, HBD 1, PSA 46.53, QED 0.66
Compound (SMILES): CC(C)COc1cccc(-c2ccc(C(=O)c3cccc(O)c3)s2)c1
InChIKey: WRPCMMUXHGQTKF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 352.46, ALogP 5.39, HBA 4, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(Sc2cccc(O)c2)s1
InChIKey: QOCIKMMKHWLHLG-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 328.41, ALogP 4.54, HBA 5, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(S(=O)(=O)c2cccc(O)c2)s1
InChIKey: OHKBLZISDQSAFR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 360.41, ALogP 3.22, HBA 6, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(Sc2cccc(O)c2)s1
InChIKey: DNFHYOQFRSFKFW-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 328.41, ALogP 4.54, HBA 5, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(S(=O)(=O)c2cccc(O)c2)s1
InChIKey: ICCXSVUUTBXBOY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental 17beta-HSD1 cytosolic fraction using [2, 4, 6, 7-3H]-estrone as substrate after 10 mins by HPLC analysis
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 360.41, ALogP 3.22, HBA 6, HBD 2, PSA 91.67, QED 0.7
Compound (SMILES): COc1cc2c(cc1[C@@H](C)N(C)Cc1ccccc1)C=CC(C)(C)O2
InChIKey: ZWPBDGYOXWSANE-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 337.46, ALogP 5.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): COc1cc2c(cc1[C@H](C)N(C)Cc1ccccc1)C=CC(C)(C)O2
InChIKey: ZWPBDGYOXWSANE-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex membrane by scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 337.46, ALogP 5.07, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): O=C(N[C@H](CO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: KPLDUFFSXVTMOF-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.37, ALogP 3.18, HBA 6, HBD 3, PSA 99.61, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc2cc[nH]c2c1
InChIKey: WQZCQSZZPWAGRX-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 420.52, ALogP 3.38, HBA 5, HBD 3, PSA 95.17, QED 0.6
Compound (SMILES): C[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1
InChIKey: XHQBOSUFOHFXGZ-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 433.92, ALogP 3.69, HBA 5, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): CC[C@@H](NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(C#N)c(Cl)c1
InChIKey: CCQSGDMLTCISMB-HXUWFJFHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of human recombinant N-terminal 6-His-tagged ERK2 expressed in Escherichia coli using S/T17 as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.96, ALogP 3.81, HBA 6, HBD 2, PSA 103.17, QED 0.71
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1
InChIKey: JRRKWFRTDFOWAB-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 502.62, ALogP 3.96, HBA 7, HBD 6, PSA 132.63, QED 0.17
Compound (SMILES): CC(C)(N)COc1ccc(Nc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1
InChIKey: HJLOLWXGFOKVSM-HKBQPEDESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 578.71, ALogP 5.63, HBA 7, HBD 6, PSA 132.63, QED 0.11
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H](OC(=O)c3cccnc3)[C@H](OC(=O)c3ccccc3)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C
InChIKey: YLABXLIBUBLBLD-NPVFZVCGSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1 expressed in HEK293 cells assessed as inhibition of [3H]cortisone to [3H]cortisol conversion by SPA
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 659.73, ALogP 4.68, HBA 11, HBD 0, PSA 147.69, QED 0.18
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccccc2)[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: JSWMYIDCXMVIHJ-ZWEKWIFMSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 486.49, ALogP 5.27, HBA 3, HBD 0, PSA 26.79, QED 0.58
Compound (SMILES): O=C(Cc1ccccc1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: BEEJIBZAJIEISV-HBFSDRIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor in guinea pig brain membrane
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 327.47, ALogP 2.05, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN[C@@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: LWDJYEJRZVMWMH-HBFSDRIKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa-opioid receptor in guinea pig brain membrane
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 396.36, ALogP 3.35, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@H]1CCC[C@@H]2N1CCCC1
InChIKey: PAVYSOUZQLFNIW-QKNQBKEWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]Cl-977 from kappa opioid receptor in guinea pig brain membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 454.4, ALogP 3.83, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)NC1=C(C(=O)O)CCCC1
InChIKey: PEWSHEKHERZQOM-VAWYXSNFSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 322.36, ALogP 3.28, HBA 3, HBD 2, PSA 79.29, QED 0.85
Compound (SMILES): O=C(/C=C/c1cc2ccccc2nc1Cl)NC1=C(C(=O)O)CCCC1
InChIKey: IGTQKGWKKCOSPJ-MDZDMXLPSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 27400 nM (pChEMBL 4.559999942779541)
Descriptors: MW 356.81, ALogP 3.93, HBA 3, HBD 2, PSA 79.29, QED 0.64
Compound (SMILES): COc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: PPHJNQDDPYIFET-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 292.26, ALogP 4.26, HBA 2, HBD 1, PSA 37.91, QED 0.77
Compound (SMILES): CCOc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: JROSFXIRTRVADR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 306.29, ALogP 4.65, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CC(C)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: LFOVPEOOEVQMOM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 320.31, ALogP 5.04, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): FC(F)(F)c1ccccc1-c1cc2cn[nH]c2cc1OCC1CC1
InChIKey: BZTMKWCWKFEAKS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.33, ALogP 5.04, HBA 2, HBD 1, PSA 37.91, QED 0.73
Compound (SMILES): COCc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: XYGZAZHAXFGQPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 306.29, ALogP 4.4, HBA 2, HBD 1, PSA 37.91, QED 0.78
Compound (SMILES): FC(F)(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: XOQQYLAKAJMBHH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.23, ALogP 5.15, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): FC(F)Oc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: BCXNWQDMUUSORS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 328.24, ALogP 4.85, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): N#Cc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: KXWZZRHVIAVSMX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 287.24, ALogP 4.12, HBA 2, HBD 1, PSA 52.47, QED 0.73
Compound (SMILES): CNC(=O)c1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F
InChIKey: QCNAHOKYOGYTPT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in CHO-TREX cells assessed as inhibition of cinnamaldehyde-induced calcium flux incubated 10 mins prior to cinnamaldehyde addition by FLIPR assay relative to control
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 319.29, ALogP 3.61, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): COC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)NCCCC(=O)O
InChIKey: WJGQJIWBXABKGX-RUAREOIKSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) after 30 mins by scintillation counting analysis in presence of 100 uM ATP
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 890.06, ALogP -2.66, HBA 12, HBD 13, PSA 373.6, QED 0.02
Compound (SMILES): O=C(O)C1=C[C@H](O)[C@@H]2C[C@H]3[C@H](CC/C=C/Cc4ccc(O)cc4)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIKey: AIMOZZMOIMJWIV-WXFJFHOUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 392.5, ALogP 3.96, HBA 3, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): O=C(O)/C=C/[C@H]1[C@H]2C=C[C@H]3[C@@H]1C[C@H]1[C@H](CCCc4ccc(O)cc4)[C@@H]2[C@@H]31
InChIKey: ZCRUGKKXGAGXFI-JYGHKZJLSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Displacement of fluorescein-labeled BAK from His-tagged BCL-XL (unknown origin) after 1 hr by fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 4.29, HBA 2, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CC1=C(/C=N/NC(N)=S)C(C)(C)CC=C1
InChIKey: VFYYWCMVLMGLKX-NTUHNPAUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 56800 nM (pChEMBL 4.25)
Descriptors: MW 223.34, ALogP 2.11, HBA 2, HBD 2, PSA 50.41, QED 0.43
Compound (SMILES): CC1=C(/C=N/N(C)C(N)=S)C(C)(C)CC=C1
InChIKey: IBGXTLBOICNVBW-RIYZIHGNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 93200 nM (pChEMBL 4.03000020980835)
Descriptors: MW 237.37, ALogP 2.45, HBA 2, HBD 1, PSA 41.62, QED 0.46
Compound (SMILES): CC1=C(/C=N/NC(=S)Nc2ccccc2)C(C)(C)CC=C1
InChIKey: SSWWJXFWGVIRES-LDADJPATSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 19500 nM (pChEMBL 4.710000038146973)
Descriptors: MW 299.44, ALogP 4.26, HBA 2, HBD 2, PSA 36.42, QED 0.5
Compound (SMILES): CC1=C(/C=N/N=C2\SCC(=O)N2Cc2ccccc2)C(C)(C)CC=C1
InChIKey: LOVVTVRBXWSNRB-RQYUSLAUSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 86600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 353.49, ALogP 4.41, HBA 4, HBD 0, PSA 45.03, QED 0.59
Compound (SMILES): Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1
InChIKey: XFTKJMGEXNVSAO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.33, ALogP 3.21, HBA 5, HBD 3, PSA 95.34, QED 0.63
Compound (SMILES): Cc1ccc(-c2cc3c(NCCP(=O)(O)O)ncnc3s2)cc1
InChIKey: XHIXCOXISNYXTB-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 349.35, ALogP 3.26, HBA 5, HBD 3, PSA 95.34, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3c(CCP(=O)(O)O)ncnc3s2)cc1
InChIKey: XBDBJEYXXYREEM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 334.34, ALogP 3.39, HBA 4, HBD 2, PSA 83.31, QED 0.71
Compound (SMILES): Cc1ccc(-c2cc3c(NCC(=O)O)ncnc3s2)cc1
InChIKey: UJTZHUJTAFPTGI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.36, ALogP 3.16, HBA 5, HBD 2, PSA 75.11, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc3c(NCP(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: JQHHLVCNLMPXPL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.77, ALogP 3.87, HBA 5, HBD 3, PSA 95.34, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: RZIVHWYBTWTWME-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 396.96, ALogP 4.32, HBA 4, HBD 2, PSA 61.8, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCCCCCN1CCC(O)(c2ccc(Cl)cc2)CC1
InChIKey: TUZNGRNEPJAFOL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 902 nM (pChEMBL 6.039999961853027)
Descriptors: MW 410.99, ALogP 4.71, HBA 4, HBD 2, PSA 61.8, QED 0.61
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)OC(C)(C)C)CC1
InChIKey: CJBOUVOUANDQQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 335.45, ALogP 2.34, HBA 5, HBD 1, PSA 54.04, QED 0.9
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)OC(C)(C)C)CC1
InChIKey: LJPFHXAKXNKRIV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 349.48, ALogP 2.73, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)OC(C)(C)C)CC1
InChIKey: KONGZRYXSLUXFB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 363.5, ALogP 3.12, HBA 5, HBD 1, PSA 54.04, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: VKNBNIUPOKNKDJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.53, ALogP 3.51, HBA 5, HBD 1, PSA 54.04, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCNC(=O)OC(C)(C)C)CC1
InChIKey: MDOWWNIPKFDTJY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 74.8 nM (pChEMBL 7.130000114440918)
Descriptors: MW 391.56, ALogP 3.9, HBA 5, HBD 1, PSA 54.04, QED 0.65
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: KGFRNHHUAVUXQB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 459.02, ALogP 3.86, HBA 6, HBD 3, PSA 91.48, QED 0.54
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)sc2n1
InChIKey: AWYHXTJQEWRWOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2L receptor expressed in FlpIn CHO cell membrane after 3 hrs by liquid scintillation counting analysis
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.04, ALogP 4.25, HBA 6, HBD 3, PSA 91.48, QED 0.47
Compound (SMILES): CC(C)(C)NC(=O)c1cc2ccccc2oc1=O
InChIKey: WJVGPUXVQPSDBJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A assessed as H2O2 production using p-tyramine substrate by fluorimetric method
Measurement: IC50 = 40360 nM (pChEMBL 4.389999866485596)
Descriptors: MW 245.28, ALogP 2.32, HBA 3, HBD 1, PSA 59.31, QED 0.78
Compound (SMILES): COc1ccc2nc(Cl)c(/C=C/C(=O)NC3=C(C(=O)O)CCCC3)cc2c1
InChIKey: RVNOSWCZAUWJNI-RMKNXTFCSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 386.84, ALogP 3.94, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): O=C(/C=C/C#Cc1ccccc1)NC1=C(C(=O)O)CCCC1
InChIKey: OSXLZFYQTTVPCW-NTUHNPAUSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 295.34, ALogP 2.62, HBA 2, HBD 2, PSA 66.4, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCO2)NC1=C(C(=O)O)CCCC1
InChIKey: NIINWNKEWRQTAV-SOFGYWHQSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 315.33, ALogP 2.46, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OCCO2)NC1=C(C(=O)O)CCCC1
InChIKey: AEQNNQKJUBKOBX-SOFGYWHQSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human HCA2 receptor expressed in Flp-In-293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 329.35, ALogP 2.5, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc(OCCc3cccc(C(F)(F)F)c3)n2)c1
InChIKey: JAGGGUUOOPMDRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin)
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.43, ALogP 4.11, HBA 4, HBD 2, PSA 71.45, QED 0.56
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc(OCCc3cc(F)cc(Cl)c3)n2)c1
InChIKey: DHDZMCZZSVJZDH-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin)
Measurement: EC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 414.86, ALogP 3.88, HBA 4, HBD 2, PSA 71.45, QED 0.59
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3oc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: LBKIJSKRXVUWER-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.43, ALogP 5.43, HBA 3, HBD 2, PSA 62.47, QED 0.42
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)oc23)c1
InChIKey: QQZZDROQPZPZKA-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.43, ALogP 5.43, HBA 3, HBD 2, PSA 62.47, QED 0.42
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3sc(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: BNJOZKRHFATDBF-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 455.5, ALogP 5.9, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)c1
InChIKey: HSRFCCJTFOZWIG-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 455.5, ALogP 5.9, HBA 3, HBD 2, PSA 49.33, QED 0.38
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3nn(Cc4cccc(C(F)(F)F)c4)cc23)c1
InChIKey: VFSYFJTWZMHGLB-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 439.44, ALogP 4.49, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIKey: ANRALNGJWKIYON-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 439.44, ALogP 4.49, HBA 4, HBD 2, PSA 67.15, QED 0.47
Compound (SMILES): O=C(NCCO)c1cccc(-c2cccc3c2CC(Cc2cccc(C(F)(F)F)c2)O3)c1
InChIKey: OZCXTSPTSICYCK-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as cAMP production after 30 mins by Alphascreen assay
Measurement: EC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.45, ALogP 4.64, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): O=C1NC(=O)C(Cc2coc3ccc(Cl)cc3c2=O)S1
InChIKey: HFARBHYZTFLIOC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 309.73, ALogP 2.34, HBA 5, HBD 1, PSA 76.38, QED 0.92
Compound (SMILES): CC1=C(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(C)(C)CC=C1
InChIKey: YEAKFLVADADSOY-RGVLZGJSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in insect cells assessed as inhibition of oxidation of kynuramine to 4-hydroxyquinoline after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 5.42, HBA 6, HBD 1, PSA 80.42, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc3c(NC(c4ccccc4)P(=O)(O)O)ncnc3s2)cc1Cl
InChIKey: PFXYHQNXBPLXID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substrate incubated with enzyme for 10 mins prior to substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 445.87, ALogP 5.61, HBA 5, HBD 3, PSA 95.34, QED 0.35
Compound (SMILES): CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O
InChIKey: YHYKUSGACIYRML-KRWDZBQOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Homogeneous Time-Resolved FRET Assay: The protocol that was used to determine the recited values isdescribed as follows.BACE1 HTRF FRET AssayReagentsNa+-Acetate pH 5.01% Brij-35GlycerolDimethyl Sulfoxide (DMSO)Recombinant human soluble BACE1 catalytic domain (>95% pure)APP Swedish mutant peptide substrate (QSY7-APPswe-Eu):QSY7-EISEVNLDAEFC-Europium-amideA homogeneous time-resolved FRET assay was used to determine IC50 values for inhibitors of the soluble human BACE1 catalytic domain. This assay monitored the increase of 620 nm fluorescence that resulted from BACE1 cleavage of an APPswedish APPswe mutant peptide FRET substrate (QSY7-EISEVNLDAEFC-Europium-amide). This substrate contained an N-terminal QSY7 moiety that served as a quencher of the C-terminal Europium fluorophore (620 nm Em). In the absence of enzyme activity, 620 nm fluorescence was low in the assay and increased linearly over 3 hours in the presence of uninhibited BACE1 enzyme.
Measurement: Ki = 1.753 nM (pChEMBL 8.760000228881836)
Descriptors: MW 409.42, ALogP 1.42, HBA 6, HBD 2, PSA 117.75, QED 0.79
Compound (SMILES): O=C(O)COC[C@H]1CC[C@H](COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: NPDKXVKJRHPDQT-IYARVYRRSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Agonist activity at human recombinant prostacyclin receptor expressed in CHO-K1 cells assessed as induction of cAMP accumulation incubated for 1 hr by HTRF assay
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 431.92, ALogP 5.52, HBA 4, HBD 1, PSA 76.07, QED 0.59
Compound (SMILES): O.O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIKey: TWFRCSHLWKJBQH-UXQCFNEQSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Acinetobacter baumannii
UniProt: Q8RLA6
Assay: Inhibition of beta-lactamase Oxa40 in Acinetobacter baumannii assessed as inhibition of hydrolysis of nitrocefin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.38, ALogP -1.14, HBA 6, HBD 3, PSA 128.28, QED 0.55
Compound (SMILES): CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1
InChIKey: MPYACSQFXVMWNO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: Recombinant human JAK1 (catalytic domain, amino acids 866-1154; catalog number PV4774) was purchased from Invitrogen. 1 ng of JAK1 was incubated with 20 nM Ulight-JAK1(tyr1023) peptide (Perkin Elmer catalog number TRF0121) in kinase reaction buffer (25 mM MOPS pH6.8, 0.016% Brij-35, 8.33 mM MgCl2, 3.33 mM DTT, 7 uM ATP) with or without 4 uL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 20 uL, in a white 384 Luminotrac 200 plate (Greiner, catalog number 781075). After 60 min at room temperature, reactions were stopped by adding 20 uL/well of detection mixture (1x detection buffer (Perkin Elmer, catalog number CR97-100C), 0.5 nM Europium-anti-phosphotyrosine (PT66) (Perkin Elmer, catalog number AD0068), 10 mM EDTA). Readout is performed using the Envision with excitation at 320 nm and measuring emission at 615 nm (Perkin Elmer). Kinase activity was calculated by subtracting relative fluorescence units (RFU).
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 389.46, ALogP 3.23, HBA 5, HBD 1, PSA 79.6, QED 0.74
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
InChIKey: RIJLVEAXPNLDTC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 425.51, ALogP 1.98, HBA 7, HBD 1, PSA 96.67, QED 0.67
Compound (SMILES): Cc1nc(NNC(=O)[C@H](CC2CCCC2)CN(O)C=O)c(F)c(N2CCN3CCOC[C@@H]3C2)n1
InChIKey: SWHNZGMQMGFQGW-MSOLQXFVSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF by absorbance detection assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 479.56, ALogP 0.93, HBA 9, HBD 3, PSA 123.16, QED 0.27