lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccccc1)Cc1ccncc1
InChIKey: OWGWIDVJYFPTSN-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 556.11, ALogP 4.53, HBA 7, HBD 1, PSA 77.49, QED 0.29
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)Cc1c(Cl)cncc1Cl
InChIKey: SIDDLPPKYXYJJX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 625.99, ALogP 5.23, HBA 8, HBD 1, PSA 90.38, QED 0.24
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)CC1CCCO1
InChIKey: YXAPAHXXQYBYMZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 550.11, ALogP 3.51, HBA 8, HBD 1, PSA 86.72, QED 0.39
Compound (SMILES): COCCCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: BVFXQUSSAAQIQC-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 538.1, ALogP 3.37, HBA 8, HBD 1, PSA 86.72, QED 0.33
Compound (SMILES): CCN(Cc1ccncc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: NMSVKLQQOOWLRV-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 494.04, ALogP 3.35, HBA 7, HBD 1, PSA 77.49, QED 0.46
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(Cc1ccncc1)CC1CC1
InChIKey: MIGAYPGLYCKTFK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 520.08, ALogP 3.74, HBA 7, HBD 1, PSA 77.49, QED 0.41
Compound (SMILES): CCN(Cc1c(Cl)cncc1Cl)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: URQQWTLRIVLHHG-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 562.93, ALogP 4.66, HBA 7, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CCN(Cc1ccncc1Br)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: MLTPNRWKWZEDMK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 572.94, ALogP 4.11, HBA 7, HBD 1, PSA 77.49, QED 0.39
Compound (SMILES): CCN(Cc1ccccc1)C(=O)CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1
InChIKey: MXNMLKLGPPABBZ-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 493.06, ALogP 3.96, HBA 6, HBD 1, PSA 64.6, QED 0.46
Compound (SMILES): O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N(CCCN1CCOCC1)Cc1c(Cl)cncc1Cl
InChIKey: AHWHUDJTTAKVFD-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Antagonist activity at SNSR4 in human HEK293 cells by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 662.07, ALogP 4.36, HBA 9, HBD 1, PSA 89.96, QED 0.29
Compound (SMILES): CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5c(O)cccc5OC431)C2=O
InChIKey: XZPYBDPGHSLINX-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 15530 nM (pChEMBL 4.809999942779541)
Descriptors: MW 380.44, ALogP 3.76, HBA 5, HBD 1, PSA 72.83, QED 0.79
Compound (SMILES): CC(C)=CCC12OC(C)(C)C3CC(C=C4C(=O)c5ccccc5OC431)C2=O
InChIKey: ZWXWLIRGVCGFJK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of 6x-His tagged human recombinant full length Hsp90alpha ATPase preincubated for 0.5 hrs followed by ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 23930 nM (pChEMBL 4.619999885559082)
Descriptors: MW 364.44, ALogP 4.05, HBA 4, HBD 0, PSA 52.6, QED 0.74
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(Nc3ccccc3)n2)c1
InChIKey: OXWDPINHMMOYAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 395.43, ALogP 4.4, HBA 8, HBD 3, PSA 100.78, QED 0.41
Compound (SMILES): CNc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: UNHLMXLXZKTYPJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 333.36, ALogP 2.7, HBA 8, HBD 3, PSA 100.78, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCC(F)(F)F)n2)c1
InChIKey: KTMLZKYZENCGLO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR assessed as inhibition of phosphorylation of 4EBP1 by Lantha-Screen enzyme assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 401.35, ALogP 3.63, HBA 8, HBD 3, PSA 100.78, QED 0.47
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIKey: LLBFTBBDYSBXLA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 410.44, ALogP 3.67, HBA 9, HBD 3, PSA 113.67, QED 0.39
Compound (SMILES): Nc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: JVMUZOHLNVZUFA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 319.33, ALogP 2.24, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Oc1cccc(Nc2nc3ccccc3n2-c2ncncn2)c1
InChIKey: QTRNQOMQZCJUIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 304.31, ALogP 2.66, HBA 7, HBD 2, PSA 88.75, QED 0.6
Compound (SMILES): COc1ncnc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: YGGXYKAJOUEMBG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 334.34, ALogP 2.67, HBA 8, HBD 2, PSA 97.98, QED 0.59
Compound (SMILES): Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIKey: HHSFFHPGHVJQOE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 318.34, ALogP 2.85, HBA 7, HBD 3, PSA 101.88, QED 0.54
Compound (SMILES): Cc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: MOYOOFRKRSCAKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 372.39, ALogP 2.9, HBA 9, HBD 3, PSA 124.57, QED 0.46
Compound (SMILES): CCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: RWVLCUCUWPHFTQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.38, ALogP 2.8, HBA 8, HBD 3, PSA 114.77, QED 0.52
Compound (SMILES): CCCc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: WVYUSTWIPRJJIC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 361.41, ALogP 3.19, HBA 8, HBD 3, PSA 114.77, QED 0.5
Compound (SMILES): Cc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BXHVWNJQHQUIPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 332.37, ALogP 3.16, HBA 7, HBD 3, PSA 101.88, QED 0.53
Compound (SMILES): Cc1nccc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: BGMKCGCGSXNEDR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 317.35, ALogP 3.57, HBA 6, HBD 2, PSA 75.86, QED 0.6
Compound (SMILES): COc1nc(NCC#N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: KBAFRYQOOQHQKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 388.39, ALogP 2.6, HBA 10, HBD 3, PSA 133.8, QED 0.43
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIKey: DQEGKWHMQYJUKR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.36, ALogP 2.55, HBA 8, HBD 3, PSA 114.77, QED 0.53
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3ccccc3)nc3ccccc32)n1
InChIKey: LMQMCAIBWQKCOB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 317.36, ALogP 2.84, HBA 7, HBD 2, PSA 94.54, QED 0.6
Compound (SMILES): Cc1nc(N)nc(-n2c(Nc3cc(O)cc(O)c3)nc3ccccc32)n1
InChIKey: ONHIMGKUIUZJBD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR in human U-87 cells assessed as inhibition of phosphorylation of 4EBP1 at T37/46
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 349.35, ALogP 2.26, HBA 9, HBD 4, PSA 135, QED 0.44
Compound (SMILES): CCc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCCCC3)c12.Cl
InChIKey: YQQVYJMRFKMXKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.62, ALogP 5.9, HBA 5, HBD 0, PSA 33.95, QED 0.51
Compound (SMILES): CCc1cccc2c(-c3nsc(CN4CCCC4)n3)cn(CC3CCOCC3)c12
InChIKey: BIPNGPVEIGPQGY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 410.59, ALogP 4.74, HBA 6, HBD 0, PSA 43.18, QED 0.59
Compound (SMILES): CCc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12.Cl
InChIKey: XFALQENMQSCPAC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 409.6, ALogP 5.35, HBA 5, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): CCc1cccc2c(-c3nc(CN(CC)CC)cs3)cn(CC3CCOCC3)c12.Cl
InChIKey: SHUZOEIAYLRCKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.62, ALogP 5.6, HBA 5, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): Fc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: IFGNRLNOPNZQDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 399.54, ALogP 4.93, HBA 5, HBD 0, PSA 30.29, QED 0.61
Compound (SMILES): CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(F)cccc23)n1
InChIKey: BOSWFILKYDOCBO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 401.55, ALogP 5.17, HBA 5, HBD 0, PSA 30.29, QED 0.55
Compound (SMILES): Cl.Clc1cccc2c(-c3nc(CN4CCCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: CNUFOOZCVOVFEH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 415.99, ALogP 5.44, HBA 5, HBD 0, PSA 30.29, QED 0.56
Compound (SMILES): CCN(CC)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: CDUXDGACTJTIRY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 418.01, ALogP 5.69, HBA 5, HBD 0, PSA 30.29, QED 0.49
Compound (SMILES): COCCN(C)Cc1csc(-c2cn(CC3CCCCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: JKHDWFYURAYMGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 432.03, ALogP 6.08, HBA 5, HBD 0, PSA 30.29, QED 0.43
Compound (SMILES): COCCN(C)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1.Cl
InChIKey: QLJAVPOZLQREOW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 434.01, ALogP 4.92, HBA 6, HBD 0, PSA 39.52, QED 0.5
Compound (SMILES): CN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: PTDAFTZPNCBOIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 419.98, ALogP 4.27, HBA 6, HBD 1, PSA 50.52, QED 0.62
Compound (SMILES): CCN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: UKOAAEWZHAWVNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 434.01, ALogP 4.66, HBA 6, HBD 1, PSA 50.52, QED 0.56
Compound (SMILES): CC(C)N(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 448.03, ALogP 5.05, HBA 6, HBD 1, PSA 50.52, QED 0.52
Compound (SMILES): OC1CCN(Cc2csc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)n2)CC1
InChIKey: ZQWUQDAPJWILSL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 446.02, ALogP 4.8, HBA 6, HBD 1, PSA 50.52, QED 0.61
Compound (SMILES): COC1CCN(Cc2csc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)n2)CC1
InChIKey: GIDUCTHBMLKBQQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 460.04, ALogP 5.46, HBA 6, HBD 0, PSA 39.52, QED 0.49
Compound (SMILES): Clc1cccc2c(-c3nc(CN4CCOCC4)cs3)cn(CC3CCOCC3)c12
InChIKey: SFFGSZNSIIPKNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 431.99, ALogP 4.68, HBA 6, HBD 0, PSA 39.52, QED 0.59
Compound (SMILES): Cl.OCCN(CCO)Cc1csc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)n1
InChIKey: OAVKUWKXMUNJPS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 450, ALogP 3.63, HBA 7, HBD 2, PSA 70.75, QED 0.52
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(C)CCO.Cl
InChIKey: FNVQVWLLQVUZEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.03, ALogP 4.83, HBA 6, HBD 1, PSA 50.52, QED 0.54
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(CC)CCO.Cl
InChIKey: WOZZHRHUEJYPSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 462.06, ALogP 5.22, HBA 6, HBD 1, PSA 50.52, QED 0.47
Compound (SMILES): CCc1sc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)nc1CN(CCO)C(C)C.Cl
InChIKey: PWGAMGAARZFEJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 476.09, ALogP 5.61, HBA 6, HBD 1, PSA 50.52, QED 0.44
Compound (SMILES): CC(C)N(CCO)Cc1nc(-c2cn(CC3CCOCC3)c3c(Cl)cccc23)sc1Cl.Cl
InChIKey: VPPPQYGJLUELIH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.48, ALogP 5.7, HBA 6, HBD 1, PSA 50.52, QED 0.45
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c(-c3ccc([76Br])cc3Cl)c(C)nn12
InChIKey: GQBIMIUJNCVMCR-BMILMZPDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to CRFR1 by autoradiography
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 468.78, ALogP 3.92, HBA 7, HBD 0, PSA 64.78, QED 0.5
Compound (SMILES): CCN(CCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: YLAQOBBMVDLMDI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 358.42, ALogP 2.92, HBA 7, HBD 0, PSA 68.44, QED 0.67
Compound (SMILES): COCCN(CCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: VGPMUJRKFXDSJW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 388.45, ALogP 2.54, HBA 8, HBD 0, PSA 77.67, QED 0.59
Compound (SMILES): CCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: IGSBLGMDGZRMAE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 372.45, ALogP 3.31, HBA 7, HBD 0, PSA 68.44, QED 0.63
Compound (SMILES): COCCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12
InChIKey: WNKGAMFIVPSMFX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 402.47, ALogP 2.93, HBA 8, HBD 0, PSA 77.67, QED 0.54
Compound (SMILES): COc1ccc(-c2c(C)nn3c(N(CCC#N)CCCF)nc(C)nc23)c(C)n1
InChIKey: KWOXTVDVSQZJPQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 397.46, ALogP 3.2, HBA 8, HBD 0, PSA 92.23, QED 0.58
Compound (SMILES): COCCN(CCCF)c1nc(C)nc2c(-c3ccc(OC)nc3)c(C)nn12
InChIKey: BLOMLVIWSNVQDS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.45, ALogP 2.62, HBA 8, HBD 0, PSA 77.67, QED 0.56
Compound (SMILES): COCCN(CCCF)c1nc(C)nc2c(-c3cnc(OC)nc3)c(C)nn12
InChIKey: QIKGXDRLYTUWSV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 389.44, ALogP 2.02, HBA 9, HBD 0, PSA 90.56, QED 0.55
Compound (SMILES): COCCN(CCCF)c1nc(C)nc2c(-c3cnc(OC)nc3OC)c(C)nn12
InChIKey: ITNMIUKUKWCKTA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125I]-o-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.46, ALogP 2.03, HBA 10, HBD 0, PSA 99.79, QED 0.49
Compound (SMILES): Cc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIKey: CHXPFOPYQVVSIH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.5, ALogP 6.29, HBA 3, HBD 1, PSA 48.14, QED 0.36
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc(O)cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIKey: CSKKIWCKDPLSDW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 394.47, ALogP 5.69, HBA 4, HBD 2, PSA 68.37, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIKey: GZKOZWKZCQCMFW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)c1
InChIKey: KSDJTELWHBDLIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1ccccc1C1c2c(nc3c(c2N)CCCC3)Oc2ccc3ccccc3c21
InChIKey: QVGAOTIUMFMLBN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 408.5, ALogP 5.99, HBA 4, HBD 1, PSA 57.37, QED 0.39
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCC4)Oc3ccc4ccccc4c32)ccc1O
InChIKey: JPZOSHNEWNUMJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 410.47, ALogP 5.31, HBA 5, HBD 2, PSA 77.6, QED 0.41
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)ccc1O
InChIKey: WUDMZCGNMXLYBE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.5, ALogP 5.7, HBA 5, HBD 2, PSA 77.6, QED 0.38
Compound (SMILES): COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1OC
InChIKey: KFJSZOXQHHFOPN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.53, ALogP 6, HBA 5, HBD 1, PSA 66.6, QED 0.37
Compound (SMILES): COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc(OC)c1OC
InChIKey: DDZQZFCLNJWTRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.55, ALogP 6.01, HBA 6, HBD 1, PSA 75.83, QED 0.35
Compound (SMILES): Nc1c2c(nc3c1C(c1ccc([N+](=O)[O-])cc1)c1c(ccc4ccccc14)O3)CCCC2
InChIKey: ZAYJCQAUIAWUDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus acetylcholinesterase preincubated with compound for 10 mins using acetylcholine iodide as substrate after 15 mins by spectrophotometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 423.47, ALogP 5.89, HBA 5, HBD 1, PSA 91.28, QED 0.28
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: KPTMPYLAZMDWPG-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate production after 30 mins by scintillation proximity assay
Measurement: EC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 551.06, ALogP -1.26, HBA 11, HBD 7, PSA 255.14, QED 0.15
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: VFXKDYBJGPCICW-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 826 nM (pChEMBL 6.079999923706055)
Descriptors: MW 669.19, ALogP 0.1, HBA 13, HBD 6, PSA 261.35, QED 0.11
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: LUWOVOPRCPGURH-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 567.13, ALogP 0.11, HBA 11, HBD 7, PSA 238.07, QED 0.13
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: GMYHHUUHBVBEKO-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 518.15, ALogP -1.8, HBA 11, HBD 7, PSA 255.14, QED 0.19
Compound (SMILES): O=C(Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]2O)c1=O)c1ccccc1
InChIKey: CSVGAEIOFXFKIT-DTZQCDIJSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 636.28, ALogP -0.44, HBA 13, HBD 6, PSA 261.35, QED 0.13
Compound (SMILES): O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)C(F)(F)P(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: DFGBPSGNGNHNQM-XVFCMESISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 534.22, ALogP -0.43, HBA 11, HBD 7, PSA 238.07, QED 0.17
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)Nc3ccccc3)[C@@H](O)[C@H]2O)cc1Br
InChIKey: BECOTGWWMSOOEA-HKUMRIAESA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human recombinant P2Y2 receptor expressed in human 1321N1 cells assessed as [3H]inositol phosphate intracellular accumulation by scintillation proximity assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 638.15, ALogP 0.38, HBA 12, HBD 7, PSA 256.17, QED 0.17
Compound (SMILES): N.N.N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1F
InChIKey: KOZDRNHMBDDABC-BAZBJWKESA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase by VP-ITC microcalorimeter
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 335.18, ALogP -1.82, HBA 7, HBD 4, PSA 165.64, QED 0.47
Compound (SMILES): [N-]=[N+]=Nc1cn([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
InChIKey: KKPFMFPIJFGKPJ-UAKXSSHOSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Irreversible inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 349.2, ALogP -1.72, HBA 8, HBD 5, PSA 210.84, QED 0.18
Compound (SMILES): O=P(O)(O)C(CNCc1ccccc1)P(=O)(O)O
InChIKey: JFBNFNDLCVVPAS-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.17, ALogP 0.46, HBA 3, HBD 5, PSA 127.09, QED 0.48
Compound (SMILES): CCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: DXTYOSQHSRZDRD-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 331.29, ALogP 2.01, HBA 3, HBD 5, PSA 127.09, QED 0.27
Compound (SMILES): CCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: HRIDUOZZXIYDCR-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 345.31, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.26
Compound (SMILES): CCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: KVSGRVWBMQEWPD-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 359.34, ALogP 2.79, HBA 3, HBD 5, PSA 127.09, QED 0.24
Compound (SMILES): CCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: MTPROXDBHCNBRU-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 373.37, ALogP 3.18, HBA 3, HBD 5, PSA 127.09, QED 0.22
Compound (SMILES): CCCCCCCCCCCCCCNCC(P(=O)(O)O)P(=O)(O)O
InChIKey: IBUPDMMMNDTFGH-UHFFFAOYSA-N
Target: Farnesyl diphosphate synthase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8WS26
Assay: Inhibition of Trypanosoma cruzi FPPS after 30 mins using [14C]IPP by scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 401.42, ALogP 3.96, HBA 3, HBD 5, PSA 127.09, QED 0.18
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: LAEJFMXDNTZBEC-ONTIZHBOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 335.45, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: OPLSUIUJWGFZEH-ONTIZHBOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: IPQBNXNMXNNORV-OPHFCASCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=C(c1cccc2[nH]ccc12)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: UOXHGECIQXHSKI-SSPYTLHUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 374.48, ALogP 4.46, HBA 2, HBD 2, PSA 56.33, QED 0.7
Compound (SMILES): O=C(c1cc(-c2ccccc2F)[nH]n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@@H]21
InChIKey: CDGLHYPUOWFNMC-QXWFJRNPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 419.5, ALogP 4.51, HBA 3, HBD 2, PSA 69.22, QED 0.66
Compound (SMILES): CN1CCC(C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)C1
InChIKey: WJAPFKRDKPDSGT-ZRTMLZEBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 342.48, ALogP 2.62, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): O=C(c1ccccc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: LAEJFMXDNTZBEC-VWPQPMDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 4543 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.45, ALogP 3.98, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: OPLSUIUJWGFZEH-VWPQPMDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 369.89, ALogP 4.63, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): O=C(c1ccc2ccccc2n1)N1CC[C@](O)(c2ccccc2)[C@H]2CCCC[C@H]21
InChIKey: IPQBNXNMXNNORV-ZWSUVBHBSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP production treated 15 mins before forskolin challenge measured after 1 hr by HTRF assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 386.5, ALogP 4.53, HBA 3, HBD 1, PSA 53.43, QED 0.7
Compound (SMILES): O=c1oc2ccccc2cc1-c1nn[nH]n1
InChIKey: NHBAMEACUMRIGU-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 214.18, ALogP 0.97, HBA 5, HBD 1, PSA 84.67, QED 0.61
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2c(OC)c(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: ZDGVFRADHMKOMF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2c(OC)cccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MCJLQQDKOZPAHG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)c(OC)cc21
InChIKey: ANTNYXKRKCAFFM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(OC)c21
InChIKey: YZYLAPSMVPVKOG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2cc(OC)ccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KQEXNWRKGSBISM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2ccc(OC)cc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: CJZOGPPJNQBBJJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): CCCCn1c(=O)c2cccc(OC)c2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: KWIVMBACKDKFDU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 447.38, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.43
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc3c2N1CC3
InChIKey: ALGJKWNHKLTCIT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 250.3, ALogP 2.58, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): O=C1CCc2cc(-c3cccnc3)cc3c2N1CCC3
InChIKey: BARPAPDRHLSXNC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 264.33, ALogP 2.97, HBA 2, HBD 0, PSA 33.2, QED 0.79
Compound (SMILES): COc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: OREFUQOCEGBKKP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 280.33, ALogP 2.59, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): COc1cncc(-c2cc3c4c(c2)CCC(=O)N4CCC3)c1
InChIKey: LKBRKMQJZIRRBL-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 294.35, ALogP 2.98, HBA 3, HBD 0, PSA 42.43, QED 0.85
Compound (SMILES): CCOc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: FUMGICOYLBIECG-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 294.35, ALogP 2.98, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): CC(C)Oc1cncc(-c2cc3c4c(c2)CCN4C(=O)CC3)c1
InChIKey: KPVLTISPDYJQQJ-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 308.38, ALogP 3.37, HBA 3, HBD 0, PSA 42.43, QED 0.87
Compound (SMILES): O=C1CCc2cc(-c3cncc(O)c3)cc3c2N1CC3
InChIKey: QHOAINDIUONOKC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 266.3, ALogP 2.29, HBA 3, HBD 1, PSA 53.43, QED 0.86
Compound (SMILES): O=C1CCc2cc(-c3cncc(F)c3)cc3c2N1CC3
InChIKey: BCKDBHNDPZPVDM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79 MZh cells assessed as conversion of [4-14C]-11-deoxycorticosterone substrate by HPTLC assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 268.29, ALogP 2.72, HBA 2, HBD 0, PSA 33.2, QED 0.8