lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Br)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1
InChIKey: VJRDPWORFMXZOD-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 697.55, ALogP 3.54, HBA 9, HBD 4, PSA 175.32, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccccc2)n1
InChIKey: FZSSGIILDGKZIA-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 744.55, ALogP 3.38, HBA 9, HBD 4, PSA 175.32, QED 0.16
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Cl)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1
InChIKey: UVDIEGWQUNXUPW-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 671.09, ALogP 3.57, HBA 9, HBD 4, PSA 175.32, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(Br)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1
InChIKey: UVGZTJXPFSPHQY-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 715.54, ALogP 3.68, HBA 9, HBD 4, PSA 175.32, QED 0.17
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)C(=O)Nc1cccc(-c2nn[nH]n2)c1)c1cc(I)cc(C(=O)N2COC[C@@H]2c2ccc(F)cc2)n1
InChIKey: CNPPSYRJSKDYBM-OYFGVDPJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant Arg235 region of BACE1 by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 762.54, ALogP 3.52, HBA 9, HBD 4, PSA 175.32, QED 0.16
Compound (SMILES): NCCC(=O)Nc1cccc2c1cnn2S(=O)(=O)c1cccc2ccccc12
InChIKey: FGFHKVYAKOQWLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): NCCC(=O)Nc1ccc2c(cnn2S(=O)(=O)c2cccc3ccccc23)c1
InChIKey: GHBONLWSLKVFES-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): NCCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: YSQAQADMLFUOTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 394.46, ALogP 2.71, HBA 6, HBD 2, PSA 107.08, QED 0.54
Compound (SMILES): Cc1c(COc2cccc(Cl)c2)cccc1C1CCNCC1
InChIKey: UYHWYOZDMSEWHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 315.84, ALogP 4.69, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cc1c(COc2cccc(F)c2)cccc1C1CCNCC1
InChIKey: KIZFMRQJZCWSQW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 299.39, ALogP 4.18, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccccc2)cccc1C1CCNCC1
InChIKey: FHSWWFYSXOSTCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 331.44, ALogP 3.23, HBA 4, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): Cc1c(OS(=O)(=O)c2cccc(Cl)c2)cccc1C1CCNCC1
InChIKey: ZROUIXGNYSVMHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 365.88, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1c(OS(=O)(=O)c2cccc(F)c2)cccc1C1CCNCC1
InChIKey: CCVKCBOBUHWHDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 349.43, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccccc2Cl)cccc1C1CCNCC1
InChIKey: RLAWPCJIPSZDAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 365.88, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c2n1
InChIKey: WWOOHDHSIRZASU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 383.37, ALogP 1.85, HBA 8, HBD 3, PSA 140.29, QED 0.34
Compound (SMILES): CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)nc(S(C)(=O)=O)nc21
InChIKey: IWSAOTAJYFXIND-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 415.37, ALogP 0.53, HBA 9, HBD 3, PSA 174.43, QED 0.39
Compound (SMILES): CN(C)CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: OFAGXAYVZXNPTF-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.37, ALogP 1.06, HBA 8, HBD 3, PSA 143.53, QED 0.52
Compound (SMILES): CC(C)(CO)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: CYNPKMOWKZEHIR-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 367.3, ALogP 0.49, HBA 8, HBD 4, PSA 160.52, QED 0.47
Compound (SMILES): CC(C)(CCl)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: LYFAZDBUGXHGQV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.75, ALogP 1.74, HBA 7, HBD 3, PSA 140.29, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc3[nH]ccc23)cc1)N1CCCC1
InChIKey: VJXSEEBNAAMNLS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.41, ALogP 3.01, HBA 3, HBD 1, PSA 66.06, QED 0.8
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: UISYHKUAFRQWRK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.34, ALogP 2.6, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cccc(-c2ccnc3[nH]ccc23)c1
InChIKey: HXQTWUKRVFVDEA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]ccc34)cc2)CC1
InChIKey: DKWGAYFHMCUJEN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.5, ALogP 2.09, HBA 5, HBD 2, PSA 108.99, QED 0.69
Compound (SMILES): NCCNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(CC(N)=O)cc23)cc1
InChIKey: VJODYKRXQHPRCX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.44, ALogP 0.49, HBA 5, HBD 4, PSA 143.96, QED 0.48
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCN)cc3)ccnc2[nH]1
InChIKey: SXUNZFYJEHXSOJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 330.41, ALogP 1.78, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): Cc1nc2c(c(=O)[nH]1)CSCC2
InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Binding affinity to human PARP3 PARP domain by isothermal titration colorimetry
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 182.25, ALogP 0.87, HBA 3, HBD 1, PSA 45.75, QED 0.65
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)Nc1ccc(-c2ccc(CN3CCOCC3)nc2)c2ccccc12
InChIKey: TVJZPCWJLIDBMN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by exchange curve binding kinetic analysis
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 524.67, ALogP 6.68, HBA 5, HBD 2, PSA 75.72, QED 0.29
Compound (SMILES): COc1c(NC(=O)Nc2ccc(-c3ccc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIKey: KLPFPTSVYVEKOL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 617.77, ALogP 6.06, HBA 7, HBD 3, PSA 121.89, QED 0.22
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)Nc1cccc2ccccc12
InChIKey: ICQWPUICUNPYEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 348.45, ALogP 5.79, HBA 2, HBD 2, PSA 50.36, QED 0.63
Compound (SMILES): CC(C)c1nccc2c1c(Sc1c(Cl)cccc1Cl)c1n2CCC1CC(=O)O
InChIKey: MYYRBELEOPTTFG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)cc1Cl)c1n2CCC1CC(=O)O
InChIKey: DUBMQSMUGSQPDR-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(C(F)(F)F)cc1)c1n2CCC1CC(=O)O
InChIKey: TVWCZWHZDBNWDN-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 434.48, ALogP 6.29, HBA 4, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): CC(C)c1nccc2c1c(Sc1cc(Cl)c(Cl)cc1Cl)c1n2CCC1CC(=O)O
InChIKey: VONICINKTYRBRJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 469.82, ALogP 7.23, HBA 4, HBD 1, PSA 55.12, QED 0.4
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-LBPRGKRZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): O=C(CCc1nnn2c1ccc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: JJZOZPDFWAEIFM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.37, ALogP 2.86, HBA 6, HBD 3, PSA 116.82, QED 0.49
Compound (SMILES): Cn1c(=O)c2c(CCC(=O)Nc3ccccc3C(=O)O)nnn2c2ccc(O)cc21
InChIKey: AXLXHCUJAXCMJR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 407.39, ALogP 1.56, HBA 8, HBD 3, PSA 138.82, QED 0.46
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)Nc1ccccc1C(=O)O
InChIKey: VAFOLZBSCNLCQB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.41, ALogP 3.52, HBA 6, HBD 3, PSA 103.93, QED 0.49
Compound (SMILES): O=C(CCc1cn2c(n1)sc1ccccc12)Nc1ccccc1C(=O)O
InChIKey: FRKCVFRGEZCWGJ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 365.41, ALogP 3.82, HBA 5, HBD 2, PSA 83.7, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCOCC3)n2)cc1
InChIKey: ANTUVUVMQSIJBS-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 439.55, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.48
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCNCC3)n2)cc1
InChIKey: BRVRJAZHVITNIF-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 438.56, ALogP 3.16, HBA 8, HBD 4, PSA 110.86, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1
InChIKey: LCQYMDMUCJFFKN-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 452.59, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(CC)CC3)n2)cc1
InChIKey: SUIPNNKRHBDYHW-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora-A by coupled assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 466.62, ALogP 3.89, HBA 8, HBD 3, PSA 102.07, QED 0.43
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C#N)ccc3CC[C@H]21
InChIKey: SRQHWWYGAZAWQB-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 256.35, ALogP 2.66, HBA 3, HBD 0, PSA 36.26, QED 0.82
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)OC)ccc3CC[C@H]21
InChIKey: HXKCWCQCZGIUKL-HZPDHXFCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 289.38, ALogP 2.57, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)O)ccc3CC[C@H]21
InChIKey: ZWCUBCGFLWXFOM-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 275.35, ALogP 2.48, HBA 3, HBD 1, PSA 49.77, QED 0.92
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(C)=O)ccc3CC[C@H]21
InChIKey: QGRZOKIURVWFKN-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 273.38, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(-c4nnn[nH]4)ccc3CC[C@H]21
InChIKey: MTTIQVJXLIYTBS-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.38, ALogP 1.96, HBA 5, HBD 1, PSA 66.93, QED 0.94
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)OCC)ccc3CC[C@H]21
InChIKey: DTNBLXRAVILHMO-IAGOWNOFSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 303.4, ALogP 2.96, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): Cc1c(C(=O)N(C)C(=O)C(C)(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PZGQATUFUOVKFW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 478.81, ALogP 6.45, HBA 4, HBD 0, PSA 55.2, QED 0.43
Compound (SMILES): CCC(C)(C)C(=O)N(C)C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: PXMZXXNANMOLAF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 492.83, ALogP 6.84, HBA 4, HBD 0, PSA 55.2, QED 0.39
Compound (SMILES): CCC(CC)C(=O)N(C)C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: VIMREJGUAHNEIZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 492.83, ALogP 6.84, HBA 4, HBD 0, PSA 55.2, QED 0.38
Compound (SMILES): CCCC(CCC)C(=O)N(C)C(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: NMYJQCGHYJOQSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 520.89, ALogP 7.62, HBA 4, HBD 0, PSA 55.2, QED 0.31
Compound (SMILES): CNCCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: YNSXZIIDDWEFDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 408.48, ALogP 2.97, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): CN(C)CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: QYYGTTRRPSTUJY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 422.51, ALogP 3.32, HBA 6, HBD 1, PSA 84.3, QED 0.52
Compound (SMILES): CCN(CC)CCC(=O)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: NRQVHXNSSQTDNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.56, ALogP 4.1, HBA 6, HBD 1, PSA 84.3, QED 0.44
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1
InChIKey: FFIRYORFNXDFMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 462.58, ALogP 4.24, HBA 6, HBD 1, PSA 84.3, QED 0.46
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccc(Cl)cc2)cccc1C1CCNCC1
InChIKey: FYGGYWPKRKRWJU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 365.88, ALogP 3.88, HBA 4, HBD 1, PSA 55.4, QED 0.84
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccccc2F)cccc1C1CCNCC1
InChIKey: FUZDXWRHGNUUJD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 349.43, ALogP 3.37, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccccc1S(=O)(=O)Oc1cccc(C2CCNCC2)c1C
InChIKey: TUMRFRSQWQHLAR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 345.46, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1cccc(S(=O)(=O)Oc2cccc(C3CCNCC3)c2C)c1
InChIKey: PHVKEIVXUCGJBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.46, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2cccc(C3CCNCC3)c2C)cc1
InChIKey: NYGLNRNYYSXQTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 28.9 nM (pChEMBL 7.539999961853027)
Descriptors: MW 345.46, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)Oc2cccc(C3CCNCC3)c2C)cc1
InChIKey: WZAUTVLYMJAUGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 359.49, ALogP 3.79, HBA 4, HBD 1, PSA 55.4, QED 0.83
Compound (SMILES): CC(C)(C)CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21
InChIKey: AKEFGJICGNWHIY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 365.33, ALogP 1.91, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(n1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21)C(C)(C)C
InChIKey: KHUUGXGWBNYRAZ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 365.33, ALogP 2.08, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(C)(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)nc(N)nc21
InChIKey: UMNRCQLLGMQBGC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 366.32, ALogP 1.1, HBA 8, HBD 4, PSA 166.31, QED 0.5
Compound (SMILES): CSc1nc(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)(C)C)c2n1
InChIKey: IATLAFGCICJHDU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.4, ALogP 2.24, HBA 8, HBD 3, PSA 140.29, QED 0.34
Compound (SMILES): Cn1c(-c2nc3c(N)ncnc3n2CC(C)(C)C)ccc1P(=O)(O)O
InChIKey: UQLNJNDFMLSMNQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.35, ALogP 1.26, HBA 7, HBD 3, PSA 132.08, QED 0.6
Compound (SMILES): Cc1cc2c(-c3ccc(NS(=O)(=O)CCN)cc3)ccnc2[nH]1
InChIKey: UWDMHLZUTCJHIF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.41, ALogP 2.24, HBA 4, HBD 3, PSA 100.87, QED 0.67
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: NFGNAZKUHXHPNH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 331.4, ALogP 1.81, HBA 4, HBD 3, PSA 95.08, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)CCO)cc3)ccnc2[nH]1
InChIKey: FKJNWJPAAVSRNX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK-beta expressed in Escherichia coli or baculovirus-infected insect cells by TR-FRET assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 345.42, ALogP 2.15, HBA 4, HBD 2, PSA 86.29, QED 0.74
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: ZRDGRMBWTYNOHB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 419.53, ALogP 2.39, HBA 5, HBD 2, PSA 108.99, QED 0.67
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: JVYHBYVCMJECCB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 433.56, ALogP 2.74, HBA 5, HBD 1, PSA 100.2, QED 0.68
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2o1
InChIKey: DFYPZZVTZBVPSQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.39, ALogP 4.99, HBA 3, HBD 1, PSA 51.47, QED 0.74
Compound (SMILES): COc1ccc(C(C)(C)C)cc1NC(=O)c1cc2ccccc2s1
InChIKey: UGEAZCDVIIZTLM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha assessed as inhibition of ATF2 phosphorylation preincubated for 4 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.46, ALogP 5.46, HBA 3, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)COB3O)cc1
InChIKey: USZAGAREISWJDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D (unknown origin)
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 251.05
Compound (SMILES): CC(C)c1nccc2c1c(Sc1ccc(Cl)c(Cl)c1)c1n2CC[C@@H]1CC(=O)O
InChIKey: LUZBJNWFEDHIPR-GFCCVEGCSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Displacement of radioligand from human recombinant DP1 receptor expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 435.38, ALogP 6.58, HBA 4, HBD 1, PSA 55.12, QED 0.49
Compound (SMILES): CCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: SECXDPVXDUGTCU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 204.24, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): CCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: WGXZDWDHFVAHOI-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 218.26, ALogP 1.1, HBA 4, HBD 2, PSA 83.14, QED 0.81
Compound (SMILES): CCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: UVZITGSILYMIFF-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 232.29, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): CCCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: KUZAUIKUALJEFP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 246.32, ALogP 1.88, HBA 4, HBD 2, PSA 83.14, QED 0.79
Compound (SMILES): O=C(CCc1noc2c1Cc1cc(O)ccc1-2)Nc1ccccc1C(=O)O
InChIKey: FJMNOEYZTHLZFG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.36, ALogP 3.22, HBA 5, HBD 3, PSA 112.66, QED 0.5
Compound (SMILES): Cn1nc(CCC(=O)Nc2ccccc2C(=O)O)c2c1-c1ccc(O)cc1C2
InChIKey: KAJYWMWSDDQACU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 377.4, ALogP 2.97, HBA 5, HBD 3, PSA 104.45, QED 0.5
Compound (SMILES): Cn1c(=O)c2cc(O)ccc2c2ccc(CCC(=O)Nc3ccccc3C(=O)O)cc21
InChIKey: OEIQJASFNKOLHW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 416.43, ALogP 3.67, HBA 5, HBD 3, PSA 108.63, QED 0.43
Compound (SMILES): O=C(CCc1ccc2c(ccc3[nH]ncc32)c1)Nc1ccccc1C(=O)O
InChIKey: HXOZLHWVDHLHIQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 359.39, ALogP 3.99, HBA 3, HBD 3, PSA 95.08, QED 0.5
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C4CC4)CC3)n2)cc1
InChIKey: AYNBVKYDBZJRNM-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 478.63, ALogP 4.04, HBA 8, HBD 3, PSA 102.07, QED 0.42
Compound (SMILES): CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C(C)(C)C)CC3)n2)cc1
InChIKey: XAQZJRAEQPCWMI-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B by time dependent kinetic study
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 494.67, ALogP 4.67, HBA 8, HBD 3, PSA 102.07, QED 0.41
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)Cc2cccs2)C3)cc1
InChIKey: BRAPWNJIQFCXTK-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora A kinase
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 408.53, ALogP 4.11, HBA 4, HBD 2, PSA 78.09, QED 0.68
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)NC)ccc3CC[C@H]21
InChIKey: GVOGXTVYHLDSDH-HZPDHXFCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 288.39, ALogP 2.14, HBA 3, HBD 1, PSA 41.57, QED 0.93
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)N(C)C)ccc3CC[C@H]21
InChIKey: UDEAASQJJIGOTN-IAGOWNOFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 302.42, ALogP 2.49, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)[C@H]1OCCN(CCC)[C@@H]1CC2
InChIKey: PAZHMMYMPVTXLZ-RTBURBONSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 330.47, ALogP 3.31, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)NCc4ccc(OC)cc4)ccc3CC[C@H]21
InChIKey: NTVSBHFQAIUFRR-DHIUTWEWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone form human cloned dopamine D2L receptor expressed in CHO cells
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 394.52, ALogP 3.72, HBA 4, HBD 1, PSA 50.8, QED 0.81
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(C(=O)Nc4ccc(OC)cc4)ccc3CC[C@H]21
InChIKey: HBXAUVWJLFTKDA-FGZHOGPDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone form human cloned dopamine D3 receptor expressed in CHO cells
Measurement: Ki = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 380.49, ALogP 4.05, HBA 4, HBD 1, PSA 50.8, QED 0.85
Compound (SMILES): Cc1c(C(=O)N(C)C(=O)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: YNLZHPOQGCBMJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 504.85, ALogP 6.99, HBA 4, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): CCCCCCCC(=O)NCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: MWMOTNUPHDIEGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 535.9, ALogP 6.97, HBA 4, HBD 2, PSA 76.02, QED 0.21
Compound (SMILES): CCCC(=O)NCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIKey: WHPIQYYCHJDTIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 905 nM (pChEMBL 6.039999961853027)
Descriptors: MW 479.8, ALogP 5.41, HBA 4, HBD 2, PSA 76.02, QED 0.44
Compound (SMILES): Cc1c(C(=O)NCNC(=O)C(C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: UGMCZCICTMWOQF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1R in Sprague-Dawley rat cerebellar membrane
Measurement: IC50 = 951 nM (pChEMBL 6.019999980926514)
Descriptors: MW 479.8, ALogP 5.27, HBA 4, HBD 2, PSA 76.02, QED 0.47
Compound (SMILES): OC(CN1c2cccc(-c3cccc(OC(F)(F)F)c3)c2CCC1c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIKey: ITRIRTYXQMAUEA-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma derived CETP
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 549.43, ALogP 7.69, HBA 3, HBD 1, PSA 32.7, QED 0.33
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCNCC1
InChIKey: KVDHEMNUTADYJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)C1CCCNC1
InChIKey: NDTCTCKVFXXKQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)n1ncc2ccc(NCC3CCNCC3)cc21
InChIKey: RBQOGDHSDMIBCS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 420.54, ALogP 3.84, HBA 6, HBD 2, PSA 76.02, QED 0.51
Compound (SMILES): O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc34)c2c1)[C@@H]1CCCNC1
InChIKey: NDTCTCKVFXXKQH-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 434.52, ALogP 3.36, HBA 6, HBD 2, PSA 93.09, QED 0.51
Compound (SMILES): Cc1c(OS(=O)(=O)c2cccc3ccccc23)cccc1C1CCNCC1
InChIKey: JJLJCJQBCWNLIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 381.5, ALogP 4.38, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): Cc1c(OS(=O)(=O)c2ccc3ccccc3c2)cccc1C1CCNCC1
InChIKey: AAWQGWQWNPBUQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 381.5, ALogP 4.38, HBA 4, HBD 1, PSA 55.4, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OCc2ccccc2)c1
InChIKey: WFQYBHCSVMMJEF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCc2ccccc2)cc1
InChIKey: KKMQKOWAGAPQDL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 390.46, ALogP 4.13, HBA 4, HBD 1, PSA 82.28, QED 0.56
Compound (SMILES): NS(=O)(=O)c1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIKey: YRJJHSHJVQPPNR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of His-tagged IKKalpha
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): Cn1c(P(=O)(O)O)cnc1-c1nc2c(N)ncnc2n1CC(C)(C)C
InChIKey: UJGQSPLTBAQZRQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.33, ALogP 0.66, HBA 8, HBD 3, PSA 144.97, QED 0.57
Compound (SMILES): CC(C)(C)Cn1c(-c2coc(P(=O)(O)O)c2)nc2c(N)ncnc21
InChIKey: NMDSHIWYNISQGY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.3, ALogP 1.52, HBA 7, HBD 3, PSA 140.29, QED 0.6
Compound (SMILES): CC(C)(C)Cn1c(Cn2ccnc2P(=O)(O)O)nc2c(N)ncnc21
InChIKey: MPLGBKZUDNWUSG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.33, ALogP 0.5, HBA 8, HBD 3, PSA 144.97, QED 0.57
Compound (SMILES): CC(C)(C)Cn1c(-c2oc(P(=O)(O)O)c(Cl)c2Cl)nc2c(N)ncnc21
InChIKey: CISVPKKQISQGRC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli by spectrophotometry
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 420.19, ALogP 2.82, HBA 7, HBD 3, PSA 140.29, QED 0.55
Compound (SMILES): Cc1cc2c(-c3ccc(NS(C)(=O)=O)cc3)ccnc2[nH]1
InChIKey: WPDHZQKGFNEVJJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 301.37, ALogP 2.91, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): Cc1cc2c(-c3ccc(N(C)S(C)(=O)=O)cc3)ccnc2[nH]1
InChIKey: JSPASWQZTMOPJA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 315.4, ALogP 2.93, HBA 3, HBD 1, PSA 66.06, QED 0.81
Compound (SMILES): O=C1NCCc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1
InChIKey: JACXDKREAMALNZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 358.23, ALogP 4.13, HBA 3, HBD 1, PSA 46.92, QED 0.75
Compound (SMILES): CCCCCCC1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: VLVVUYMWPUEPKA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 260.35, ALogP 2.28, HBA 4, HBD 2, PSA 83.14, QED 0.78
Compound (SMILES): C1CC1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: RLSHBELHXNJQCT-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 216.25, ALogP 0.71, HBA 4, HBD 2, PSA 83.14, QED 0.77
Compound (SMILES): C1CCC(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)C1
InChIKey: YIPHWVJKBJZSBL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 244.3, ALogP 1.49, HBA 4, HBD 2, PSA 83.14, QED 0.84
Compound (SMILES): c1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1
InChIKey: RQNIRMIGGXNFSV-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 252.28, ALogP 1.47, HBA 4, HBD 2, PSA 83.14, QED 0.72
Compound (SMILES): Cc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: BQHSKJXFUXRHJH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 266.31, ALogP 1.78, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Cc1ccccc1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: PLBZZLGEUHTPQL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 266.31, ALogP 1.78, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Clc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1
InChIKey: LQJRFLNXYGTEQU-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Displacement of [3H]nicotinic acid from mouse GPR109a receptor
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 286.73, ALogP 2.13, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCCC1
InChIKey: CEEDKNHIBNHBQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.42, ALogP 3.11, HBA 5, HBD 3, PSA 112.66, QED 0.73
Compound (SMILES): O=C(CCc1noc2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: SLYOQCRZPLOCRQ-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 380.4, ALogP 3.65, HBA 5, HBD 3, PSA 112.66, QED 0.62
Compound (SMILES): O=C(CCc1noc2c1ccc1c(F)c(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: JCDKFNXXFDJBPG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.39, ALogP 3.79, HBA 5, HBD 3, PSA 112.66, QED 0.6
Compound (SMILES): O=C(CCc1noc2c1ccc1c(Cl)c(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: UNAGMXHROTZMHW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]niacin from human GPR109A expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.85, ALogP 4.3, HBA 5, HBD 3, PSA 112.66, QED 0.57