lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc(OC)cc1
InChIKey: WPWLYNPGSJQWTG-BNAYGLTLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 84.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 652.75, ALogP 2.37, HBA 7, HBD 6, PSA 192.87, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIKey: LFOULBUVHVTXRQ-FHGVHELMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 666.74, ALogP 2.09, HBA 8, HBD 6, PSA 202.1, QED 0.12
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccco1
InChIKey: PSYCNOCTJXDXOM-KEQINOFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccoc1
InChIKey: AIMNNAYOYMPJBT-RDPOUHODSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 612.69, ALogP 1.95, HBA 7, HBD 6, PSA 196.78, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1cccc2ccccc12
InChIKey: SLZHOAGZSUACQP-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 33.9 nM (pChEMBL 7.46999979019165)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccc2ccccc2c1
InChIKey: FNQKCFAVVVIHTR-HPSGNIKNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 672.79, ALogP 3.51, HBA 6, HBD 6, PSA 183.64, QED 0.11
Compound (SMILES): C=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: ROQAGVQWRNDSGI-XFTNXAEASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 583.69, ALogP 1.88, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1
InChIKey: GOKRYXUMRXWEKJ-MUFAAYGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 622.73, ALogP 2.36, HBA 6, HBD 6, PSA 183.64, QED 0.13
Compound (SMILES): C=C(C(N)=O)[C@@H](NC(=O)C(=C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)c1ccccc1
InChIKey: ZKOITTBBWXMGMR-VZNYXHRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in guinea pig ileum assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 38.1 nM (pChEMBL 7.420000076293945)
Descriptors: MW 595.7, ALogP 2.57, HBA 6, HBD 5, PSA 167.85, QED 0.2
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: BZCALJIHZVNMGJ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in Flp-InTM T-RexTM HEK293 cells assessed as stimulation of calcium mobilization in presence of 0.05% BSA
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 524.64, ALogP 5.31, HBA 6, HBD 1, PSA 99.13, QED 0.34
Compound (SMILES): CC(C)[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-ILGMOKPNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)[C@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-XVPJOVGPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 858 nM (pChEMBL 6.070000171661377)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: CYYSZAZPIWBLCE-JPGHVHQMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.55, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC[C@H]2Cc1ccccc1
InChIKey: XKPYPFGENRUJRY-KNMWRUGTSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 454.57, ALogP 4.88, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4C5CC6CC(C5)CC4C6)cn1c23
InChIKey: AUEMKSKNGASOAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 392.5, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.86
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC(C)CCC(C)C)cn1c23
InChIKey: PSXQVRBHHWMMEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.47, ALogP 3.9, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4ccncc4)cn1c23
InChIKey: HDFXOLVNCFTDRO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 335.36, ALogP 2.99, HBA 5, HBD 1, PSA 73.22, QED 0.8
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)Nc4nccs4)cn1c23
InChIKey: LFFCTZXNHKBFFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 1365 nM (pChEMBL 5.869999885559082)
Descriptors: MW 341.39, ALogP 3.05, HBA 6, HBD 1, PSA 73.22, QED 0.79
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)N(C(C)C)C(C)C)cn1c23
InChIKey: NWQXSGCFNCWPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 342.44, ALogP 3.6, HBA 4, HBD 0, PSA 51.54, QED 0.85
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: MKWYNMOMAKOQKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.91
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VUTCGKUHSNNPKV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 406.53, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.82
Compound (SMILES): CCCC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(C)(CC(C)(C6)C4)C5)cn1c23
InChIKey: BKTJKWJUVAXLAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 434.58, ALogP 5.21, HBA 4, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: LQAQVYYPBXCHMH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 756 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.48, ALogP 4.11, HBA 4, HBD 1, PSA 60.33, QED 0.88
Compound (SMILES): CCCC1COc2ccc(C)c3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: WSDCRTUTUJAMKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.55, ALogP 4.74, HBA 4, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YFSXRZIBARSKDN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 352.43, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: MABUNEOPQJBFKT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 366.46, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2C1CC1
InChIKey: YDACQIWLKDKRBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 404.51, ALogP 4.04, HBA 4, HBD 1, PSA 60.33, QED 0.84
Compound (SMILES): CC(C)C1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: LGGAKUPXXCXLLZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 406.53, ALogP 4.29, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CC1(C)COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: RZXMCAVYNNVGHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 392.5, ALogP 3.83, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CCC1COc2c(F)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: JOEJNYHJRTUVDE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.49, ALogP 4.18, HBA 4, HBD 1, PSA 60.33, QED 0.83
Compound (SMILES): CCC1COc2c(F)c(F)cc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: ULQNPKKFMCJZRI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 1752 nM (pChEMBL 5.760000228881836)
Descriptors: MW 428.48, ALogP 4.32, HBA 4, HBD 1, PSA 60.33, QED 0.79
Compound (SMILES): CCC1COc2c(OC)ccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: GZYUOGNPBFAMCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 422.53, ALogP 4.05, HBA 5, HBD 1, PSA 69.56, QED 0.81
Compound (SMILES): O=C(NC1CCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: UFJKRSIGVPRPKD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 388.47, ALogP 4.05, HBA 4, HBD 1, PSA 60.33, QED 0.74
Compound (SMILES): O=C(NC1CCCCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: SPCANSRMNWNAPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.49, ALogP 4.44, HBA 4, HBD 1, PSA 60.33, QED 0.66
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: BZGHRPJJDHHINJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 440.54, ALogP 4.68, HBA 4, HBD 1, PSA 60.33, QED 0.64
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)c1cn4c5c(cccc5c1=O)OCC4c1ccccc1)(C3)C2
InChIKey: ADAWJIUDJGXERN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 468.6, ALogP 5.46, HBA 4, HBD 1, PSA 60.33, QED 0.56
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn(c23)C1c1ccccc1
InChIKey: FXXPMGSAZPNOGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 3126 nM (pChEMBL 5.5)
Descriptors: MW 402.49, ALogP 4.43, HBA 4, HBD 1, PSA 60.33, QED 0.7
Compound (SMILES): CC1Oc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn(c23)C1c1ccccc1
InChIKey: RQCZYNKUAQGUIV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.57, ALogP 5.07, HBA 4, HBD 1, PSA 60.33, QED 0.6
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cn2c3c(cccc3c1=O)OC(c1ccccc1)C2c1ccccc1
InChIKey: ICUZNHDYUBYBGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55940 from CB2 receptor in Sprague-Dawley rat spleen by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.64, ALogP 6.42, HBA 4, HBD 1, PSA 60.33, QED 0.34
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC5CCCCC5)cn2c34)cc1
InChIKey: MUXBVIPYURGQBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 4108 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): Cc1ccc(C2COc3cccc4c(=O)c(C(=O)NC56CC7CC(CC(C7)C5)C6)cn2c34)cc1
InChIKey: CRXFOCCUNRRJNW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.57, ALogP 4.99, HBA 4, HBD 1, PSA 60.33, QED 0.61
Compound (SMILES): Cc1cc2c3c(c1)c(=O)c(C(=O)NC1CCCCC1)cn3C(c1ccccc1)CO2
InChIKey: LUTFEJUSDOPSHW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 402.49, ALogP 4.35, HBA 4, HBD 1, PSA 60.33, QED 0.71
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: XNYODZDTBBMWRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 326.4, ALogP 3.02, HBA 4, HBD 1, PSA 60.33, QED 0.92
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: XWHZJJKASNBFIQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): CC1COc2cccc3c(=O)c(C(=O)NC45CC6CC(CC(C6)C4)C5)cn1c23
InChIKey: VWRJSJAYKVMVKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.47, ALogP 3.65, HBA 4, HBD 1, PSA 60.33, QED 0.87
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCC4)cn1c23
InChIKey: NKAXUSONPRDKMB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 340.42, ALogP 3.41, HBA 4, HBD 1, PSA 60.33, QED 0.93
Compound (SMILES): CCC1COc2cccc3c(=O)c(C(=O)NC4CCCCCC4)cn1c23
InChIKey: JDKSZSKJOBLXNT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 354.45, ALogP 3.8, HBA 4, HBD 1, PSA 60.33, QED 0.85
Compound (SMILES): O=C(NC1CCCC1)c1cn2c3c(cccc3c1=O)OCC2c1ccccc1
InChIKey: FKTORJCFBBTXPW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cell membranes incubated for 90 mins by scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.44, ALogP 3.66, HBA 4, HBD 1, PSA 60.33, QED 0.76
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): COc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: XMLGSGMGTMYMQE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 485.46, ALogP 4.04, HBA 5, HBD 1, PSA 80.76, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(O)cccc2C(=O)N1CCc1ccccn1
InChIKey: VIYGRMYFKBEEHI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 471.44, ALogP 3.74, HBA 5, HBD 2, PSA 91.76, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2cccc(F)c2C(=O)N1CCc1ccccn1
InChIKey: KQCXJCSQTNKAHQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: FLMWTINNGMAPSE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): O=C(NCc1ccc(F)c(C(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: MDNRLFQBJXDLAO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 476.4, ALogP 3.83, HBA 4, HBD 1, PSA 75.19, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccncc1
InChIKey: QMUDOESFACZEJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccc(F)cn1
InChIKey: BTTKDIOGEICZEV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC[C@H](C(=O)Nc1ccccc1N1CCCC1)c1ccccc1
InChIKey: FROGGFONBYACJB-KRWDZBQOSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 308.42, ALogP 4.42, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCNc1nc(NCc2cn(C)cn2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: RNVLUWRPULKASN-OAQYLSRUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 527.7, ALogP 2.94, HBA 10, HBD 3, PSA 129.96, QED 0.31
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCc3csc(-c4ccccc4)n3)nc(NC3CC3)n2)cc1
InChIKey: URLQNGAYIHTGNE-RUZDIDTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 604.81, ALogP 5.08, HBA 10, HBD 3, PSA 125.03, QED 0.19
Compound (SMILES): CCCc1ccc(S(=O)(=O)NC[C@H]2CCCN2c2nc(NCCC#N)nc(NCc3csc(-c4ccccc4)n3)n2)cc1
InChIKey: LBWXQSGZOWXNEF-RUZDIDTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 617.81, ALogP 4.83, HBA 11, HBD 3, PSA 148.82, QED 0.17
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)n1
InChIKey: ZDDSIQGYVHATQX-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 650.78, ALogP 5.62, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc(CCC)cc2)n1
InChIKey: IIXODPXDUIIVAF-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 624.86, ALogP 5.56, HBA 11, HBD 3, PSA 125.03, QED 0.12
Compound (SMILES): C=CCCNc1nc(NCc2csc(-c3cccs3)n2)nc(N2CCC[C@@H]2CNS(=O)(=O)c2ccc3ccccc3c2)n1
InChIKey: MZFVSYXTBIQFNO-XMMPIXPASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using Mca-PLAQAV-Dpa-RSSSR-NH2 as substrate preincubated 15 mins measured every 30 sec for 30 mins
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 632.84, ALogP 5.76, HBA 11, HBD 3, PSA 125.03, QED 0.11
Compound (SMILES): C[C@@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-OAHLLOKOSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: YXPNOSBVXAXYFT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 587.62, ALogP 6.13, HBA 8, HBD 2, PSA 121.45, QED 0.29
Compound (SMILES): CC(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(C(C)(C)O)n4)c32)cc1
InChIKey: HIXSHJGNHTVZHI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.3
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: YCHNUNUYYJFOCT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 599.51, ALogP 5.85, HBA 8, HBD 2, PSA 121.45, QED 0.28
Compound (SMILES): CC(C)(O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(OC(F)F)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: GZDCFEWELSMBGZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 597.52, ALogP 5.43, HBA 9, HBD 2, PSA 130.68, QED 0.28
Compound (SMILES): CCCCCCCCCN[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZUOIFMDWWWFLMP-UCCAYHTDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 305.42, ALogP -0.49, HBA 6, HBD 6, PSA 113.18, QED 0.32
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-QDDAAPFESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-WNNFBNMLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OC.Cl
InChIKey: KWGFZVCHMVQCCM-LVEMJGIGSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 319.44, ALogP 0.17, HBA 6, HBD 5, PSA 102.18, QED 0.37
Compound (SMILES): CCCCCCCCCN[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC.Cl
InChIKey: HPEXWAJKACHIOK-DUDGHPDOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant Imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition at pH 7.0 Lineweaver-Burk plot assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 431.66, ALogP 3.29, HBA 6, HBD 5, PSA 102.18, QED 0.21
Compound (SMILES): CCCCCCCCCO[C@H]1[C@@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZFQRRHXIFUJNNT-NNFXLSMMSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 305.42, ALogP -0.09, HBA 6, HBD 5, PSA 116.17, QED 0.38
Compound (SMILES): CCCCCCCCCN(CCCCCCCCC)[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSWGVOKCOVUZME-LTHXJSSOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to recombinant imiglucerase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 30 mins before substrate addition by Dixon plot assay
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 431.66, ALogP 2.98, HBA 6, HBD 5, PSA 104.39, QED 0.23
Compound (SMILES): Cc1cc(OCCCS(C)(=O)=O)ccc1-c1cccc(CNc2ccc(CCC(=O)O)c(F)c2)c1
InChIKey: ODIHLEYTPVYAPY-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as receptor activation by dynamic mass redistribution assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.6, ALogP 5.24, HBA 5, HBD 2, PSA 92.7, QED 0.33
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human KDM2A expressed in Escherichia coli by formaldehyde dehydrogenase coupled assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): C[N+](C)(C)NC(=O)CCC(=O)O
InChIKey: KROAGZBLPYISKS-UHFFFAOYSA-O
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 175.21, ALogP -0.41, HBA 2, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): CNNC(=O)CCC(=O)O
InChIKey: MKCWLGSYLPUEKY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 146.15, ALogP -0.9, HBA 3, HBD 3, PSA 78.43, QED 0.45
Compound (SMILES): NNC(=O)CCC(=O)O
InChIKey: XRMBRQWBOICYRP-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 132.12, ALogP -1.16, HBA 3, HBD 3, PSA 92.42, QED 0.26
Compound (SMILES): CN(C)N(C)C(=O)CCC(=O)O
InChIKey: AEZXJPDCQOVSHX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 174.2, ALogP -0.21, HBA 3, HBD 1, PSA 60.85, QED 0.6
Compound (SMILES): CC(C)NC(=O)CCC(=O)O
InChIKey: FZXVBVRIVMJAMV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.18, ALogP 0.38, HBA 2, HBD 2, PSA 66.4, QED 0.62
Compound (SMILES): CN(C)OC(=O)CCC(=O)O
InChIKey: DHLVDJQBEXVPOQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 161.16, ALogP -0.13, HBA 4, HBD 1, PSA 66.84, QED 0.58
Compound (SMILES): CN(C)NC(=O)CCC(=O)NN(C)C
InChIKey: BVHAPSOHXGARKS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human FIH expressed in Escherichia coli by MALDI assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 202.26, ALogP -1.05, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(Nc3cccc(C(=O)O)c3)n2)s1
InChIKey: AYSRHUJFCKXTHN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: High Throughput PI3K Lipid Kinase Assay: The efficacy of compounds of the invention in inhibiting the PI3K induced-lipid phosphorylation may be tested in the following binding assay.The assay combines the scintillation proximity assay technology (SPA, Amersham) with the capacity of neomycin (a polycationic antibiotic) to bind phospholipids with high affinity and specificity. The Scintillation Proximity Assay is based on the properties of weakly emitting isotopes (such as 3H, 125I, 33P). Coating SPA beads with neomycin allows the detection of phosphorylated lipid substrates after incubation with recombinant PI3K and radioactive ATP in the same well, by capturing the radioactive phospholipids to the SPA beads through their specific binding to neomycin.To a 384 wells MTP containing 5 ul of the test compound of Formula (I) (solubilized in 6% DMSO; to yield a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.001 uM of the test compound), the following assay components are added.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.45, ALogP 3.98, HBA 7, HBD 3, PSA 104.21, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIKey: DDKYYGONUSXOMP-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of CD73 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 378.79, ALogP 2.35, HBA 5, HBD 2, PSA 119.47, QED 0.68
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc([N+](=O)[O-])c2)CC[C@@]3(O)[C@H]1C5
InChIKey: PQBNXKDLKCDZJQ-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 18.13 nM (pChEMBL 7.739999771118164)
Descriptors: MW 477.52, ALogP 2.44, HBA 7, HBD 3, PSA 125.17, QED 0.34
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: FQGKTZIDXYOEDG-HJUABUFYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 17.88 nM (pChEMBL 7.75)
Descriptors: MW 516.52, ALogP 3.43, HBA 6, HBD 3, PSA 91.26, QED 0.53
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc4ccccc4c2)CC[C@@]3(O)[C@H]1C5
InChIKey: WNDHDVZPRZERJH-ZHRQHTTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 5.51 nM (pChEMBL 8.260000228881836)
Descriptors: MW 482.58, ALogP 3.68, HBA 5, HBD 3, PSA 82.03, QED 0.49
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2ccc(-c4ccccc4)cc2)CC[C@@]3(O)[C@H]1C5
InChIKey: RWKVOVJVPRGGEW-RQZMOBKGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 19.15 nM (pChEMBL 7.71999979019165)
Descriptors: MW 508.62, ALogP 4.2, HBA 5, HBD 3, PSA 82.03, QED 0.45
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(C)=O)CC[C@@]3(O)[C@H]1C5
InChIKey: QBLACOWJHXDTQA-GQHLEUQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 370.45, ALogP 1.24, HBA 5, HBD 3, PSA 82.03, QED 0.7
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: DEIYKJORPVFGSX-HFXSLSFNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 440.58, ALogP 3.19, HBA 5, HBD 3, PSA 82.03, QED 0.43
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)CCCCCCCCCCCC)CC[C@@]3(O)[C@H]1C5
InChIKey: MIDDSWPZLRVFPC-ZPTMYRRBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Displacement of [125I]-BNtxA from mouse cloned DOR-1 expressed in CHO cell membrane after 90 mins
Measurement: Ki = 15.25 nM (pChEMBL 7.820000171661377)
Descriptors: MW 524.75, ALogP 5.53, HBA 5, HBD 3, PSA 82.03, QED 0.22
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity to human 5HT7 receptor expressed in HEK-293F cells
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): COc1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: GJCDKKZASRZMHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human cloned 5HT7 receptor
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor by radioligand binding assay
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor by radioligand binding assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): Cc1cccc(CCN2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)n1
InChIKey: FNGXQPVWYXMHOW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCCc1ccccn1
InChIKey: GJIRLHHTNZRIPN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.46, ALogP 4.43, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOc1ccccn1
InChIKey: HLRYIKVEQMWFJE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 471.44, ALogP 3.87, HBA 5, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1
InChIKey: HBLGPSSIZOQBCW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 509.41, ALogP 5.01, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: UUCPNZGXIVELPR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 469.46, ALogP 4.42, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: BDBFJHNNRYDUHR-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 483.49, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1
InChIKey: WYPRLYFVLKDLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.42, ALogP 4.59, HBA 4, HBD 1, PSA 71.53, QED 0.49