lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: BQHSKJXFUXRHJH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
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), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
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), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
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: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
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: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
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: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 414.85, ALogP 4.3, HBA 5, HBD 3, PSA 112.66, QED 0.57
Compound (SMILES): O=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: IVXFIEKMACDGAS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 379.42, ALogP 3.15, HBA 5, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): CCCN1CCO[C@H]2c3cc4c(cc3CC[C@@H]21)CNC4=O
InChIKey: FTCVLHZRRJVLPD-HOTGVXAUSA-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 286.38, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)COC4=O
InChIKey: PEJRVVYNELAPOR-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 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 287.36, ALogP 2.46, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CN(C)C4=O
InChIKey: PDUUSJJPAUMGTJ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 2.37, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCOC4=O
InChIKey: DWMRSXBZEPRVJO-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 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 301.39, ALogP 2.5, HBA 4, HBD 0, PSA 38.77, QED 0.79
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(cc3CC[C@H]21)CCNC4=O
InChIKey: TUSYNOYQWBWIFT-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 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 300.4, ALogP 2.07, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): O=C(NN1CCCCC1)c1ccc2c(c1)N=C(C1CCCCC1)c1ccccc1S2
InChIKey: QPUXUSUONDVIKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 419.59, ALogP 5.98, HBA 4, HBD 1, PSA 44.7, QED 0.67
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCCCC1)c1ccccc1S2
InChIKey: VUSGRGCRFANYMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 462.02, ALogP 6.3, HBA 4, HBD 1, PSA 44.7, QED 0.5
Compound (SMILES): O=C(NCc1cccc(Cl)c1)c1ccc2c(c1)N=C(N1CCC(F)(F)CC1)c1ccccc1S2
InChIKey: GHLZMFQTCPAANB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 498, ALogP 6.54, HBA 4, HBD 1, PSA 44.7, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: WSLJHPIECPXNSM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NS(=O)(=O)Cc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: AKTVIHKKGSLCNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 397.5, ALogP 2.82, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): NCc1cccc(-c2cc3ccncc3cc2OC2CCNCC2)c1
InChIKey: NTUHQVDCFFIZRO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): NCc1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: DDEHKSKCGIBOPH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 333.44, ALogP 3.49, HBA 4, HBD 2, PSA 60.17, QED 0.77
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)cc1
InChIKey: UTYBUUVNQWMPHL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): COC[C@H](NC(=O)c1cc(C)on1)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: RQDDUSFPICWDPV-KLMMPHRKSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20s constitutive proteasome beta-5c (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 482.53, ALogP -0.25, HBA 9, HBD 3, PSA 161.39, QED 0.3
Compound (SMILES): CCN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: QOWZWLUZYDFLKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 23440 nM (pChEMBL 4.630000114440918)
Descriptors: MW 386.28, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.64
Compound (SMILES): CC(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: UBGVLKZTVPOVTN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.31, ALogP 5.25, HBA 3, HBD 0, PSA 38.13, QED 0.6
Compound (SMILES): CC(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: WRYHYMZLAAULED-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 414.34, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.57
Compound (SMILES): CC(C)(C)N1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: VFIZIOKGQULDPV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 6810 nM (pChEMBL 5.170000076293945)
Descriptors: MW 414.34, ALogP 5.64, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-MSOLQXFVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LZHCSJBKBARIFQ-MTVZMXCXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LZHCSJBKBARIFQ-NILUWUTCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK293 cell membrane
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 359.55, ALogP 5.38, HBA 2, HBD 2, PSA 49.33, QED 0.3
Compound (SMILES): N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)cc1
InChIKey: IQBSCLXAECVABP-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q38C41
Assay: PUBCHEM_BIOASSAY: Confirmation assay for inhibitors of Trypanosoma brucei hexokinase 1-Analogue-first series. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1430, AID1632, AID2516, AID2560, AID2579, AID2600, AID449725, AID492951]
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 251.05
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1
InChIKey: DRPUDPGLWZAJQW-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c(F)c1
InChIKey: IGEKYOSIXSCTBG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Fc1ccc(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: IKHUGHDNRVPGIH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Clc1ccccc1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: JAKPSLPISUPJQR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 286.73, ALogP 2.13, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): Fc1ccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)cc1F
InChIKey: MHSDQXXJYZLCMS-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1F
InChIKey: OLVXNFIMZQIZMH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIKey: GGGKZUYCIJIKSM-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 385.45, ALogP 3.22, HBA 6, HBD 3, PSA 103.93, QED 0.63
Compound (SMILES): O=C(CCc1noc2c1CCc1cc(O)ccc1-2)NC1=C(C(=O)O)CCC1
InChIKey: JIRAUVHYTNPNIG-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 368.39, ALogP 2.72, HBA 5, HBD 3, PSA 112.66, QED 0.75
Compound (SMILES): O=C(CCc1cn2c(n1)sc1cc(O)ccc12)NC1=C(C(=O)O)CCC1
InChIKey: KAIWEOYYMCCHAR-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 371.42, ALogP 2.83, HBA 6, HBD 3, PSA 103.93, QED 0.64
Compound (SMILES): CCCN1CCO[C@@H]2c3cc4c(=O)[nH]ccc4cc3CC[C@H]21
InChIKey: BHWFWVGETJBMKF-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 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 298.39, ALogP 2.63, HBA 3, HBD 1, PSA 45.33, QED 0.93
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3cc(C(=O)O)ccc32)cc1
InChIKey: DLDQVYAFUZSJGE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2
InChIKey: MTEFLXYKMHWTNG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 420.97, ALogP 6.5, HBA 3, HBD 1, PSA 41.46, QED 0.37
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccccc1Cl)c1ccccc1S2
InChIKey: YYGCEPFDGICETR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 420.97, ALogP 6.5, HBA 3, HBD 1, PSA 41.46, QED 0.37
Compound (SMILES): Brc1cc2ccncc2cc1OC1CCNCC1
InChIKey: YYHDSZUOLCNFGQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.19, ALogP 3.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2Br)CC1
InChIKey: RZVRUQLUROIFJM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 399.31, ALogP 3.19, HBA 4, HBD 0, PSA 59.5, QED 0.79
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2Br)CC1
InChIKey: SKEOTXBIYXCDSL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 349.23, ALogP 3.39, HBA 3, HBD 0, PSA 42.43, QED 0.83
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: GXXUHIWUMKDBFY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 346.43, ALogP 4.29, HBA 3, HBD 0, PSA 42.43, QED 0.71
Compound (SMILES): CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: VNYNKUYRGDBEEL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 425.51, ALogP 2.94, HBA 5, HBD 1, PSA 102.59, QED 0.69
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: FPFPBJJEDIYYGK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 451.54, ALogP 5.52, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): COC(C)(C)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZYVLQPWWJVOLAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 444.36, ALogP 5.27, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CCN1CC(F)(F)F
InChIKey: HMPRRLJUDRDHCR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.25, ALogP 5.41, HBA 3, HBD 0, PSA 38.13, QED 0.55
Compound (SMILES): CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ZMHYLSJQTABXPG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 436.29, ALogP 5.5, HBA 3, HBD 0, PSA 38.13, QED 0.54
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@H]1O
InChIKey: LIBNBUULGCFJNR-ZWKOTPCHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H]1C[C@@H]1O
InChIKey: LIBNBUULGCFJNR-ROUUACIJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK293 cell membrane
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 311.51, ALogP 4.72, HBA 2, HBD 2, PSA 49.33, QED 0.43
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIKey: IFIUFCJFLGCQPH-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 244.27, ALogP 1.15, HBA 4, HBD 0, PSA 80.52, QED 0.59
Compound (SMILES): Fc1ccccc1C1Cc2[nH]nc(-c3nnn[nH]3)c2C1
InChIKey: GQGQIMIOFUHYBL-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Clc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: FDSMQUMEVKUVPA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 286.73, ALogP 2.13, HBA 4, HBD 2, PSA 83.14, QED 0.76
Compound (SMILES): Fc1cccc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: KHKNCBRCIAXEGH-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 270.27, ALogP 1.61, HBA 4, HBD 2, PSA 83.14, QED 0.74
Compound (SMILES): Fc1cc(F)c(F)c(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: HJLIOQAZIYHNGR-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 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 306.25, ALogP 1.89, HBA 4, HBD 2, PSA 83.14, QED 0.71
Compound (SMILES): Fc1cc(F)cc(C2Cc3[nH]nc(-c4nnn[nH]4)c3C2)c1
InChIKey: LUAGNVOTAGSBDC-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109a receptor
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 288.26, ALogP 1.75, HBA 4, HBD 2, PSA 83.14, QED 0.75
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)cn1
InChIKey: CNIZOWNEIPGKDU-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.42, ALogP 3.41, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): Cn1cnc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(c3ncccc3F)CC2)c1
InChIKey: VJAAPAVDSLDYMP-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.42, ALogP 3.41, HBA 6, HBD 1, PSA 97.19, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cnc3ccc(C(=O)O)cc32)cc1
InChIKey: UWHDUBNIULVHHP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3cc(C(=O)O)ccc32)cc1
InChIKey: MYASCUXZDQBWNK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 423.51, ALogP 4.68, HBA 6, HBD 1, PSA 94.31, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ccc(C(=O)O)cc32)cc1
InChIKey: RAEVCUFENRFMMX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.51, ALogP 4.68, HBA 6, HBD 1, PSA 94.31, QED 0.4
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3cc(C(=O)O)ccc32)cc1
InChIKey: NTEDFWJRWODEGT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CCCCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)c(Cl)c1)c1ccccc1S2
InChIKey: OHOQFGDSEWQDAX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 438.96, ALogP 6.64, HBA 3, HBD 1, PSA 41.46, QED 0.35
Compound (SMILES): CC(C)CNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)s1)c1ccccc1S2
InChIKey: FFERSIIOXZASMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 426.99, ALogP 6.42, HBA 4, HBD 1, PSA 41.46, QED 0.41
Compound (SMILES): CC(C)CCNC(=O)c1ccc2c(c1)N=C(c1ccccn1)c1ccccc1S2
InChIKey: YIJTUAAKYALJPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716 from human recombinant CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 401.54, ALogP 5.49, HBA 4, HBD 1, PSA 54.35, QED 0.48
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: LXDUUNAXJVWSJS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 396.51, ALogP 4.09, HBA 4, HBD 0, PSA 59.5, QED 0.65
Compound (SMILES): CCS(=O)(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: ICOAELXCFDABQX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.59, ALogP 2.74, HBA 6, HBD 1, PSA 119.66, QED 0.59
Compound (SMILES): c1cc2ccc(OC3CCNCC3)cc2cn1
InChIKey: AFBRTRAWQSXGHM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 228.29, ALogP 2.37, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OC2CCCNC2)cc1
InChIKey: QRYICOPVFJOJAO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 304.39, ALogP 4.03, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIKey: IGEXQLRNXKQBQI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: NJKDMEJQXHMOJP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 465.57, ALogP 5.91, HBA 6, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(OCC(C)C)C(=O)O)c2sccc12
InChIKey: KQXDPYDFFKAXBV-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 479.6, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.28
Compound (SMILES): CCCCCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: WPDWUPQOYHNKGO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.65, ALogP 7.08, HBA 6, HBD 1, PSA 81.79, QED 0.18
Compound (SMILES): COc1ccccc1-c1nc(CCOc2ccc(CC(OC)C(=O)O)c3sccc23)c(C)o1
InChIKey: FTOIHKCLBGVEEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 916 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.54, ALogP 5.14, HBA 7, HBD 1, PSA 91.02, QED 0.35
Compound (SMILES): CC(C)N1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: ICKXKXNHQRHUMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 416.31, ALogP 5.09, HBA 4, HBD 0, PSA 47.36, QED 0.6
Compound (SMILES): O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F
InChIKey: KKPYTUCEBYOWNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 456.25, ALogP 5.24, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: FJMQJSUOOGOWBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 452.29, ALogP 5.34, HBA 4, HBD 0, PSA 47.36, QED 0.54
Compound (SMILES): CCC(F)(F)CN1CCOc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O
InChIKey: LRZXYARISQFUKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 466.32, ALogP 5.73, HBA 4, HBD 0, PSA 47.36, QED 0.48
Compound (SMILES): CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: LBWQSAZEYIZZCE-SNVBAGLBSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of ovine [125-I]-CRF from human CRF1 receptor expressed in CHO cell membranes preincubated for 1 hr followed by compound washout for 2 hrs and subsequent addition of [125I]-CRF measured after 1 hr by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 3.33, HBA 7, HBD 1, PSA 77.23, QED 0.77
Compound (SMILES): COc1cc2c(Nc3nc(C(=O)Nc4ccccc4)cs3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RIBFZRWGJCKRQH-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.62, ALogP 4.19, HBA 10, HBD 2, PSA 110.73, QED 0.3
Compound (SMILES): COc1cc2c(Nc3ccc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: RPSFIQJOUUTWRS-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 519.63, ALogP 4.8, HBA 9, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): COc1cc2c(Nc3ncc(C(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: ROGHHIGHHTZCFT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 520.62, ALogP 4.19, HBA 10, HBD 2, PSA 110.73, QED 0.3
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1
InChIKey: YXHHWRVUZXTNSR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 5.29, HBA 5, HBD 1, PSA 81.42, QED 0.38
Compound (SMILES): CC(Oc1ccc(CN2C[C@@H](C)OC2=O)cc1)C1CCCCC1
InChIKey: AZJQUEMFTHBOCO-GICMACPYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to human 5HT2A receptor
Measurement: Ki > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 317.43, ALogP 4.37, HBA 3, HBD 0, PSA 38.77, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OC2CCCNC2)cc1
InChIKey: FPCOVWJHQJRSNW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 383.47, ALogP 2.68, HBA 5, HBD 2, PSA 94.31, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCCNC2)cc1
InChIKey: YYCVMZMWSRQJQI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.5, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCC2CCNCC2)cc1
InChIKey: HVZZXNMTJQUHLM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 318.42, ALogP 4.28, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc3ccncc3cc2OCC2CCNCC2)cc1
InChIKey: FXFIQQYBRIHTQJ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 397.5, ALogP 2.93, HBA 5, HBD 2, PSA 94.31, QED 0.69
Compound (SMILES): CN(C)CCCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: GDUODBBMCQZPOW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.47
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: HPYPAVJBAFUABQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 431.49, ALogP 5.07, HBA 5, HBD 1, PSA 81.79, QED 0.4
Compound (SMILES): CCCOC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccccc12)C(=O)O
InChIKey: DVIBSRAWYQNSOH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 459.54, ALogP 5.85, HBA 5, HBD 1, PSA 81.79, QED 0.3
Compound (SMILES): COC(Cc1ccc(OCCc2nc(-c3ccccc3C)oc2C)c2ccccc12)C(=O)O
InChIKey: MFISYCAZXGRLHH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 802 nM (pChEMBL 6.099999904632568)
Descriptors: MW 445.52, ALogP 5.38, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: MUVPBAIVOHJDOC-VBKFSLOCSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 278.31, ALogP 3.65, HBA 3, HBD 2, PSA 73.12, QED 0.51
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1Cl
InChIKey: KEZXIYKJTYTGOO-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 347.2, ALogP 4.95, HBA 3, HBD 2, PSA 73.12, QED 0.47
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2Cl)cc1C(F)(F)F
InChIKey: LDZRXBOVXHDXDV-RAXLEYEMSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.75, ALogP 5.32, HBA 3, HBD 2, PSA 73.12, QED 0.43
Compound (SMILES): COc1ccccc1-c1ccc(NC(=O)/C(C#N)=C(/C)O)c(Cl)c1
InChIKey: YUDQXOMZBLEWBH-KAMYIIQDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 342.78, ALogP 4.31, HBA 4, HBD 2, PSA 82.35, QED 0.49
Compound (SMILES): O=C1CC(c2ccccc2O)Oc2ccc(O)cc21
InChIKey: JMSUEPQZGKBECJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): Cn1cc(S(=O)(=O)N2CCC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)CC2)cn1
InChIKey: VGOWICADPNPHLJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.44, ALogP 3.73, HBA 5, HBD 1, PSA 84.3, QED 0.65
Compound (SMILES): Cn1cc(S(=O)(=O)N2CC(CNC(=O)c3ccc(Cl)cc3Cl)(CC3CC3)C2)cn1
InChIKey: PAZQYGNDJMYHAW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y345
Assay: Inhibition of human glycine transporter 2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.38, ALogP 2.95, HBA 5, HBD 1, PSA 84.3, QED 0.69
Compound (SMILES): COc1cc2c(Nc3ncc(CC(=O)Nc4ccccc4)s3)ncnc2cc1OCCCN1CCOCC1
InChIKey: JMKSPIHWHMYVFU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of aurora B kinase
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 534.64, ALogP 4.12, HBA 10, HBD 2, PSA 110.73, QED 0.27
Compound (SMILES): CN1CCC(Nc2nccc(-c3c[nH]nc3-c3ccc(Cl)cc3)n2)CC1
InChIKey: WDJDECALDSDVRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 368.87, ALogP 3.69, HBA 5, HBD 2, PSA 69.73, QED 0.73
Compound (SMILES): CCS(=O)(=O)N1CCC(COc2cc3cnccc3cc2-c2ccccc2)CC1
InChIKey: FACNLZWWUQUMDA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 410.54, ALogP 4.34, HBA 4, HBD 0, PSA 59.5, QED 0.61
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCc2cccnc2)cc1
InChIKey: GICYSARMNVCHON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 312.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): c1ccc(-c2cc3ccncc3cc2OCc2ccncc2)cc1
InChIKey: UZVSTTJNFDYTPV-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition if human recombinant GST-tagged IKK-beta (1 to 737)
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 312.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.01, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: BLMPQMFVWMYDKT-NZTKNTHTSA-N
Target: Lysosomal protective protein (SINGLE PROTEIN), Homo sapiens
UniProt: P10619
Assay: Inhibition of recombinant cathepsin A (unknown origin) using Mca-Arg-Pro-Pro-Gly-Phe-Ser-Ala-Phe-Lys(Dnp)-OH as substrate incubated with enzyme for 5 mins prior to substrate challenge for 2 hrs by spectrofluorometer analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 719.92, ALogP 2.58, HBA 8, HBD 4, PSA 158.47, QED 0.15
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O
InChIKey: DAYKLWSKQJBGCS-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.52, ALogP 5.13, HBA 6, HBD 1, PSA 81.79, QED 0.39
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: BLSUWVUDRWYROL-NRFANRHFSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 505.51, ALogP 6.15, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3cc(C)cc(C)c3)oc2C)c2ccsc12)C(=O)O
InChIKey: CSLKMCGKJYRBFB-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by luciferase reporter transactivation assay
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 465.57, ALogP 5.75, HBA 6, HBD 1, PSA 81.79, QED 0.34
Compound (SMILES): CO[C@@H](Cc1ccc(OCCc2nc(-c3ccc(C(C)C)cc3)oc2C)c2ccsc12)C(=O)O
InChIKey: RZOXULQOOIZTDM-DEOSSOPVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of radio labeled 2(S)-(2-benzoyl-phenylamino)-3-{4-[1,1-ditritio-2-(5-methyl-2-phenyl-oxazol-4-yl)-ethoxy]-phenyl}-propionic acid from GST-fused human PPARgamma expressed in Escherichia coli BL21 cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 479.6, ALogP 6.25, HBA 6, HBD 1, PSA 81.79, QED 0.29
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2cccc(Cl)c2Cl)cc1Cl
InChIKey: YIJLJNBLLLRYCB-XFXZXTDPSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2c(Cl)cccc2Cl)cc1Cl
InChIKey: HOIOTDLQQYPHST-LUAWRHEFSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of ubiquinone binding site of human dihydroorotate dehydrogenase
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 381.65, ALogP 5.61, HBA 3, HBD 2, PSA 73.12, QED 0.41