lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(CCC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)cc2)cc1C
InChIKey: DOXBZTLQXVYVLX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 519.73, ALogP 4.23, HBA 5, HBD 3, PSA 96.53, QED 0.32
Compound (SMILES): CC(C)(C)C(=O)OCC(CCc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)cc1
InChIKey: WRBQUDDKHSVEHD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 547.79, ALogP 4.91, HBA 5, HBD 3, PSA 96.53, QED 0.29
Compound (SMILES): Cc1ccc(CCC(COC(=O)C(C)(C)C)NC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1C
InChIKey: LJSRNRDRHHRZDX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 537.72, ALogP 4.37, HBA 5, HBD 3, PSA 96.53, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)OCC(CCc1ccc(C(C)(C)C)cc1)NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: POAIXNAMABBBQC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 565.78, ALogP 5.05, HBA 5, HBD 3, PSA 96.53, QED 0.27
Compound (SMILES): CC(C)(C)C(=O)OCC(NC(=S)NCc1ccc(NS(C)(=O)=O)cc1)c1ccc(C(C)(C)C)cc1
InChIKey: OEMUICJYBIWQMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 519.73, ALogP 4.65, HBA 5, HBD 3, PSA 96.53, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)OCC(NC(=S)NCc1ccc(NS(C)(=O)=O)c(F)c1)c1ccc(C(C)(C)C)cc1
InChIKey: GIYRURUCASDJFU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of 45Ca2+ uptake
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 537.72, ALogP 4.79, HBA 5, HBD 3, PSA 96.53, QED 0.33
Compound (SMILES): NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: GOWLVDTWVMLOCH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.34, ALogP 1.99, HBA 2, HBD 1, PSA 66.15, QED 0.87
Compound (SMILES): CC1([S+]([O-])CC(N)=O)c2ccccc2-c2ccccc21
InChIKey: JNPDNFUWPBTQPQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.37, ALogP 2.16, HBA 2, HBD 1, PSA 66.15, QED 0.88
Compound (SMILES): CNC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: MYFPEIDEBJHVFY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.37, ALogP 2.25, HBA 2, HBD 1, PSA 52.16, QED 0.88
Compound (SMILES): O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)NCCO
InChIKey: BUEADTXXLOLAMF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.39, ALogP 1.61, HBA 3, HBD 2, PSA 72.39, QED 0.82
Compound (SMILES): CCN(CC)C(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: IJIIWVZPFWPDBA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 327.45, ALogP 3.37, HBA 2, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)N1CCOCC1
InChIKey: LBBZDTQTOWOOME-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 341.43, ALogP 2.36, HBA 3, HBD 0, PSA 52.6, QED 0.81
Compound (SMILES): O=C(C[S+]([O-])C1c2ccccc2-c2ccccc21)N1CCNCC1
InChIKey: SIPMFBTYXQUVLF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.45, ALogP 1.94, HBA 3, HBD 1, PSA 55.4, QED 0.87
Compound (SMILES): CC(=O)N1CCN(C(=O)C[S+]([O-])C2c3ccccc3-c3ccccc32)CC1
InChIKey: NSGTXPDWQWRIGW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.49, ALogP 2.2, HBA 3, HBD 0, PSA 63.68, QED 0.76
Compound (SMILES): NC(=O)CNC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: OZEGNMQUDMNARM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 1.11, HBA 3, HBD 2, PSA 95.25, QED 0.8
Compound (SMILES): C[C@H](NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21)C(N)=O
InChIKey: DFZYLSWTLNVARY-GNDHZGTQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.42, ALogP 1.5, HBA 3, HBD 2, PSA 95.25, QED 0.81
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: MRYUWFABNNNLOY-JMTKMGNOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.42, ALogP 0.47, HBA 4, HBD 3, PSA 115.48, QED 0.65
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)C[S+]([O-])C1c2ccccc2-c2ccccc21
InChIKey: OQMNPSFTZRQTTN-WFFHQLTOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of 3H-WIN-35428 from DAT in rat striata after 120 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.46, ALogP 1.98, HBA 3, HBD 1, PSA 86.46, QED 0.84
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1
InChIKey: ACDVIHRBYWUYPZ-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET (unknown origin) using gastrin peptide as substrate preincubated for 30 mins followed by substrate addition incubated for 60 mins by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.54, ALogP 3.53, HBA 10, HBD 0, PSA 96.95, QED 0.34
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIKey: FDSDLKQVKLJTNN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 433.49, ALogP 3.27, HBA 9, HBD 0, PSA 84.06, QED 0.37
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cccs5)c(=O)c43)cc2c1
InChIKey: SMJCNDZHMUKNNK-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.52, ALogP 3.83, HBA 9, HBD 0, PSA 84.06, QED 0.35
Compound (SMILES): Cc1csc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)c1
InChIKey: JNNIYZXJZPEHOP-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.47, ALogP 4.11, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): Cc1ccc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)s1
InChIKey: KQXCXQZMDWFXKY-AWEZNQCLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.47, ALogP 4.11, HBA 7, HBD 0, PSA 65.6, QED 0.47
Compound (SMILES): C[C@@H](c1ccc2ncccc2c1)n1nnc2ccn(-c3cnn(C)c3)c(=O)c21
InChIKey: PEUAHYDTRUVITP-ZDUSSCGKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.4, ALogP 2.47, HBA 8, HBD 0, PSA 83.42, QED 0.49
Compound (SMILES): COc1cnc2ccc(Cn3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: JMZOGNSTUZDDRE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.39, ALogP 3.47, HBA 7, HBD 0, PSA 74.83, QED 0.45
Compound (SMILES): COCCOc1cnc2ccc(Cn3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: XWYFHGITNSOOBZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.44, ALogP 3.48, HBA 8, HBD 0, PSA 84.06, QED 0.34
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(F)cc(F)c5)c(=O)c43)cc2c1
InChIKey: NKKSQKKEWMSMOE-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.33
Compound (SMILES): COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1
InChIKey: MOPSJMVERRFXAX-HNNXBMFYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 477.47, ALogP 4.04, HBA 8, HBD 0, PSA 84.06, QED 0.33
Compound (SMILES): O=C1c2c(nnn2Cc2ccc3ncccc3c2)CCN1c1ccccc1
InChIKey: ZSFSLLGRLMODAE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.4, ALogP 3.08, HBA 5, HBD 0, PSA 63.91, QED 0.57
Compound (SMILES): O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCCCC1
InChIKey: ZOQWQEXFRVBSMB-DEDYPNTBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 423.33, ALogP 4.08, HBA 4, HBD 1, PSA 69.97, QED 0.75
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4O)o3)C2=O)cc1C
InChIKey: JKFICPIMSFBOJJ-WOJGMQOQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 419.39, ALogP 3.64, HBA 6, HBD 2, PSA 125.92, QED 0.29
Compound (SMILES): O=C(Cc1ccc(F)cc1)Nc1cc(SC[C@@H](O)CO)cc([N+](=O)[O-])c1
InChIKey: IFYGYPZZXIKBMR-HNNXBMFYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 380.4, ALogP 2.36, HBA 6, HBD 3, PSA 112.7, QED 0.37
Compound (SMILES): O=C(Cn1c(-c2ccccc2)cc(=O)n2ncnc12)NNC(=S)Nc1ccccc1
InChIKey: GQXANOCFKITZIK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 419.47, ALogP 1.58, HBA 7, HBD 3, PSA 105.35, QED 0.34
Compound (SMILES): Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccccc4F)o3)C2=O)c1
InChIKey: BMWSFCOIWKFNTM-ATVHPVEESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 362.36, ALogP 3.86, HBA 3, HBD 1, PSA 62.55, QED 0.57
Compound (SMILES): CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)NCC(=O)O)n2)cc1
InChIKey: KKPSVRBMKZDYCS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 439.42, ALogP 3.33, HBA 6, HBD 2, PSA 112.31, QED 0.61
Compound (SMILES): Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O
InChIKey: AWSSEZZFRHDSBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 83900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 313.28, ALogP 1.71, HBA 5, HBD 1, PSA 56.03, QED 0.94
Compound (SMILES): O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(OCc2ccccc2F)c1
InChIKey: OPNOKMCPQWTTTB-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 406.39, ALogP 4.01, HBA 3, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIKey: PFSGCKBIPHVBCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 347.78, ALogP 3.02, HBA 5, HBD 1, PSA 64.74, QED 0.79
Compound (SMILES): C=C(N/N=C/c1cn[nH]c1-c1ccccc1)[C@H](C)Cc1ccccc1
InChIKey: RCVYWSLFNFGKPE-CAUNFOBBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 330.44, ALogP 4.39, HBA 3, HBD 2, PSA 53.07, QED 0.5
Compound (SMILES): Cc1ccc(N2NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1Cl
InChIKey: FIMIUNBFNALXKF-BKUYFWCQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 418.88, ALogP 4.69, HBA 3, HBD 1, PSA 58.64, QED 0.48
Compound (SMILES): Nc1nn2c(=O)cc(-c3ccccc3)[nH]c2c1/N=N/c1ccc2c(c1)OCO2
InChIKey: MBZAHYHAIOBKON-GHVJWSGMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR after 50 mins by HTRF assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 374.36, ALogP 3.42, HBA 8, HBD 2, PSA 119.36, QED 0.53
Compound (SMILES): CN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: FLWYTHWMIDUSGM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 16.2 nM (pChEMBL 7.789999961853027)
Descriptors: MW 451.61, ALogP 3.84, HBA 4, HBD 1, PSA 63.57, QED 0.7
Compound (SMILES): CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: DNVTUOZKJXLMMC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 465.64, ALogP 4.23, HBA 4, HBD 1, PSA 63.57, QED 0.63
Compound (SMILES): Cn1c2c(c3cc(C(=O)NCCCC(=O)NC4CC4)ccc31)CC(C1CCOCC1)CC2
InChIKey: TUAPMXUWLPZNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 437.58, ALogP 3.5, HBA 4, HBD 2, PSA 72.36, QED 0.65
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 95.3 nM (pChEMBL 7.019999980926514)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CN(CCC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LIIPJRGDIBVXJX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CCC(C2CCOCC2)C1
InChIKey: LYYAOAAEQUTERQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 78.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 425.57, ALogP 3.31, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-QGZVFWFLSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIKey: LBJXQEHAPRESNJ-KRWDZBQOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 423.56, ALogP 3.06, HBA 4, HBD 1, PSA 63.57, QED 0.8
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CCN(CC(=O)NC1CC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIKey: MAAGUWONZDCLSO-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 437.58, ALogP 3.45, HBA 4, HBD 1, PSA 63.57, QED 0.75
Compound (SMILES): CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: LYYAOAAEQUTERQ-GOSISDBHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 425.57, ALogP 3.31, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CNC(=O)CCCN(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@H](C2CCOCC2)C1
InChIKey: LYYAOAAEQUTERQ-SFHVURJKSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells
Measurement: Ki = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 425.57, ALogP 3.31, HBA 4, HBD 1, PSA 63.57, QED 0.77
Compound (SMILES): CCN(CC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: QUGRABBFVLHPJH-GOSISDBHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 443.56, ALogP 3.26, HBA 4, HBD 1, PSA 63.57, QED 0.71
Compound (SMILES): CN(CCCC(=O)NCCF)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: YUFKTQXVRFYANQ-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.59, ALogP 3.65, HBA 4, HBD 1, PSA 63.57, QED 0.66
Compound (SMILES): CCN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: NTDCJCJMRHYSCZ-HXUWFJFHSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.63, ALogP 3.06, HBA 5, HBD 2, PSA 83.8, QED 0.59
Compound (SMILES): CN(CCCC(=O)NC1COC1)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: BNCFWLUICYMZFR-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.61, ALogP 3.08, HBA 5, HBD 1, PSA 72.8, QED 0.68
Compound (SMILES): CN(C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1)[C@H](CO)CCC(=O)NCCF
InChIKey: LHROVEQUEJTMFN-CTNGQTDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 487.62, ALogP 3.01, HBA 5, HBD 2, PSA 83.8, QED 0.57
Compound (SMILES): CCNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: GMNVCBCXIRKAHE-CTNGQTDRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 78.7 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.63, ALogP 3.06, HBA 5, HBD 2, PSA 83.8, QED 0.62
Compound (SMILES): CNC(=O)CC[C@@H](CO)N(C)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: SUYLSHGQFVSWSI-QUCCMNQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 455.6, ALogP 2.67, HBA 5, HBD 2, PSA 83.8, QED 0.67
Compound (SMILES): CN(CCCC(=O)NCCO)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: OOZZVLXSPKRQAW-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 455.6, ALogP 2.67, HBA 5, HBD 2, PSA 83.8, QED 0.64
Compound (SMILES): CN(CCCC(=O)NCC#N)C(=O)c1ccc2c(c1)c1c(n2C)CC[C@@H](C2CCOCC2)C1
InChIKey: GUNCOSCOXDDNME-LJQANCHMSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293 cells assessed as [35S]GTPgamma binding
Measurement: EC50 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 450.58, ALogP 3.2, HBA 5, HBD 1, PSA 87.36, QED 0.66
Compound (SMILES): C=C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: KRVFRRFATFOZBU-MWOFTINQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 159.18, ALogP -1.77, HBA 4, HBD 4, PSA 72.72, QED 0.34
Compound (SMILES): CC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: SLMXBMZUPDXISI-MWOFTINQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 161.2, ALogP -1.55, HBA 4, HBD 4, PSA 72.72, QED 0.38
Compound (SMILES): CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: YAOVPRHWXIJWBH-HHJVWXINSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 221.32, ALogP -0.82, HBA 5, HBD 4, PSA 72.72, QED 0.47
Compound (SMILES): CCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: YIGXYUWCMXUPNF-BRRSHKQASA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 249.38, ALogP -0.04, HBA 5, HBD 4, PSA 72.72, QED 0.5
Compound (SMILES): CCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: YBCOOGZJVXLWAB-RBJGKPSLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 277.43, ALogP 0.74, HBA 5, HBD 4, PSA 72.72, QED 0.49
Compound (SMILES): CCCCCCCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: CKVUEKONYMDGRB-JMOBQWKXSA-N
Target: Cytosolic beta-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H227
Assay: Inhibition of human cytosolic beta-glucosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by fluorimetric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.48, ALogP 1.52, HBA 5, HBD 4, PSA 72.72, QED 0.46
Compound (SMILES): CC(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: JAAXIVIBTLLBIK-AVBROYKKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 235.35, ALogP -0.43, HBA 5, HBD 4, PSA 72.72, QED 0.53
Compound (SMILES): CC(C)(C)SCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: FMCXULZERRUJEG-AVBROYKKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 249.38, ALogP -0.04, HBA 5, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): CC(C)CCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: ZSOIADYVBBOEPM-HCZGCVOOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 263.4, ALogP 0.21, HBA 5, HBD 4, PSA 72.72, QED 0.52
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@@H](CCSC2CCCC2)NC[C@H]1O
InChIKey: LTZYXHPTVZWJSZ-HCZGCVOOSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 261.39, ALogP 0.11, HBA 5, HBD 4, PSA 72.72, QED 0.58
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@@H](CCSC2CCCCC2)NC[C@H]1O
InChIKey: YJLYEHAMRSDDGN-RBJGKPSLSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 275.41, ALogP 0.5, HBA 5, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@@H](CCSCc2ccccc2)NC[C@H]1O
InChIKey: WSRBYQNRNPRRBX-JQGWAELESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 283.39, ALogP 0.36, HBA 5, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): Cl.O[C@@H]1[C@@H](O)[C@@H](CCSCCc2ccccc2)NC[C@H]1O
InChIKey: FOEXJUSXLOHGQI-JMOBQWKXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 297.42, ALogP 0.41, HBA 5, HBD 4, PSA 72.72, QED 0.57
Compound (SMILES): CCCC(=O)NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: TVXYTQZXXWMMGF-DJDZEJAQSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 306.43, ALogP -0.92, HBA 6, HBD 5, PSA 101.82, QED 0.37
Compound (SMILES): Cl.O=C(NCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)Nc1ccccc1
InChIKey: NKCIBTATGWQPGQ-JMOBQWKXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 4-methylumbelliferyl beta-D-glucopyranoside as substrate after 15 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.46, ALogP -0.01, HBA 6, HBD 6, PSA 113.85, QED 0.38
Compound (SMILES): Cl.O=C(CSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)NCc1ccccc1
InChIKey: CLMGBDMDYBCQIK-RQDLBJDXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 340.45, ALogP -0.52, HBA 6, HBD 5, PSA 101.82, QED 0.43
Compound (SMILES): CCN(CC)C(=O)CCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O.Cl
InChIKey: SYWYNXJDQFZRAD-VBNDCXHJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.48, ALogP -0.19, HBA 6, HBD 4, PSA 93.03, QED 0.44
Compound (SMILES): Cl.O=C(CCCSCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O)N1CCOCC1
InChIKey: QQKLSCBOOYIXHK-VBNDCXHJSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of wild type human glucocerebrosidase using 2,4-dinitrophenyl beta-D-glucopyranoside as substrate after 3 mins by Dixon and Line-Weaver Burk plot analysis at pH 5
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.47, ALogP -1.2, HBA 7, HBD 4, PSA 102.26, QED 0.43
Compound (SMILES): CC(C)CCn1ccc(-c2ccccc2)c(C#N)c1=O
InChIKey: JSHCAYXRWHQQOX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 266.34, ALogP 3.43, HBA 3, HBD 0, PSA 45.79, QED 0.85
Compound (SMILES): COc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1
InChIKey: RWSVDUMAUWXFAZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 296.37, ALogP 3.44, HBA 4, HBD 0, PSA 55.02, QED 0.85
Compound (SMILES): COc1cccc(-c2ccn(CCC(C)C)c(=O)c2C#N)c1
InChIKey: CMQYLUOQMIBJQA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 3169 nM (pChEMBL 5.5)
Descriptors: MW 296.37, ALogP 3.44, HBA 4, HBD 0, PSA 55.02, QED 0.85
Compound (SMILES): COc1ccccc1-c1ccn(CCC(C)C)c(=O)c1C#N
InChIKey: HEJMVUTXIWZLLU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.37, ALogP 3.44, HBA 4, HBD 0, PSA 55.02, QED 0.85
Compound (SMILES): COc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1F
InChIKey: KFTJKOTZDQHRIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 314.36, ALogP 3.58, HBA 4, HBD 0, PSA 55.02, QED 0.85
Compound (SMILES): COc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1Cl
InChIKey: VXDVOGLLONZOFR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 330.82, ALogP 4.1, HBA 4, HBD 0, PSA 55.02, QED 0.83
Compound (SMILES): COc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1OC
InChIKey: BXFCUYMBRDOZDY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 326.4, ALogP 3.45, HBA 5, HBD 0, PSA 64.25, QED 0.82
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(OCC3CC3)cc2)c(C#N)c1=O
InChIKey: CYOZSBJDLJUVSN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 336.44, ALogP 4.22, HBA 4, HBD 0, PSA 55.02, QED 0.76
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(OCC3CC3)c(Cl)c2)c(C#N)c1=O
InChIKey: NMBQWHULIFALHE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 370.88, ALogP 4.88, HBA 4, HBD 0, PSA 55.02, QED 0.7
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(OC3CCCC3)c(Cl)c2)c(C#N)c1=O
InChIKey: HSTLENQBTWBUHT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 384.91, ALogP 5.41, HBA 4, HBD 0, PSA 55.02, QED 0.67
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(OC3CCOCC3)c(Cl)c2)c(C#N)c1=O
InChIKey: GPOQREFLGKKRIR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 400.91, ALogP 4.64, HBA 5, HBD 0, PSA 64.25, QED 0.71
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(Oc3ccccc3)cc2)c(C#N)c1=O
InChIKey: KEDYAFNTMGPUOS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 358.44, ALogP 5.23, HBA 4, HBD 0, PSA 55.02, QED 0.61
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(Oc3ccccn3)cc2)c(C#N)c1=O
InChIKey: LWUPYXQHUIDZGI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 359.43, ALogP 4.62, HBA 5, HBD 0, PSA 67.91, QED 0.64
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(Oc3cccnc3)cc2)c(C#N)c1=O
InChIKey: DNVFLOMQTUHBEF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 359.43, ALogP 4.62, HBA 5, HBD 0, PSA 67.91, QED 0.64
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(Oc3ccncc3)cc2)c(C#N)c1=O
InChIKey: RNWRRQVSNDRPHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 359.43, ALogP 4.62, HBA 5, HBD 0, PSA 67.91, QED 0.64
Compound (SMILES): CNc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1
InChIKey: GFWOLRVSRBSWGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 295.39, ALogP 3.47, HBA 4, HBD 1, PSA 57.82, QED 0.92
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(NC3CCOCC3)c(Cl)c2)c(C#N)c1=O
InChIKey: NOEORQGYSWQLPL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 399.92, ALogP 4.68, HBA 5, HBD 1, PSA 67.05, QED 0.77
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(N3CCOCC3)cc2)c(C#N)c1=O
InChIKey: WWYDDROIYKELRJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 351.45, ALogP 3.27, HBA 5, HBD 0, PSA 58.26, QED 0.83
Compound (SMILES): CC(C)CCn1ccc(-c2ccc(Nc3ccncc3)cc2)c(C#N)c1=O
InChIKey: RWUUQGNDLSOOHD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1479 nM (pChEMBL 5.829999923706055)
Descriptors: MW 358.45, ALogP 4.57, HBA 5, HBD 1, PSA 70.71, QED 0.7
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn(CCC(C)C)c(=O)c3C#N)cc2)ccn1
InChIKey: GAXYDHPYPPPJHR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 447 nM (pChEMBL 6.349999904632568)
Descriptors: MW 373.46, ALogP 4.93, HBA 5, HBD 0, PSA 67.91, QED 0.61
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn(CC4CCC4)c(=O)c3C#N)cc2)ccn1
InChIKey: JACATKNSBVVHPN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.44, ALogP 4.68, HBA 5, HBD 0, PSA 67.91, QED 0.65
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccnc(C)c3)cc2)c(C#N)c1=O
InChIKey: UMXLXVYFNNQMDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 4.68, HBA 5, HBD 0, PSA 67.91, QED 0.64
Compound (SMILES): Cc1cc(Oc2ccc(-c3ccn(CC4CC4)c(=O)c3C#N)cc2)ccn1
InChIKey: JKTZNPDAWNKJAG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 357.41, ALogP 4.29, HBA 5, HBD 0, PSA 67.91, QED 0.68
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3cccnc3C)cc2)c(C#N)c1=O
InChIKey: XQQLUFFVNPOANS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 4.68, HBA 5, HBD 0, PSA 67.91, QED 0.64
Compound (SMILES): Cc1ncccc1Oc1ccc(-c2ccn(CCC(C)C)c(=O)c2C#N)cc1
InChIKey: OLOQWQIBORYMJO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 373.46, ALogP 4.93, HBA 5, HBD 0, PSA 67.91, QED 0.61
Compound (SMILES): Cc1ncccc1Oc1ccc(-c2ccn(CC3CC3)c(=O)c2C#N)cc1
InChIKey: DBDYSIWJXHLNQQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 1072 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.41, ALogP 4.29, HBA 5, HBD 0, PSA 67.91, QED 0.68
Compound (SMILES): CCCCn1ccc(-c2ccc(Oc3ccc(C)nc3C)cc2)c(C#N)c1=O
InChIKey: DUPYRFFDMXTDGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 373.46, ALogP 4.99, HBA 5, HBD 0, PSA 67.91, QED 0.61
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn(CCC(C)C)c(=O)c3C#N)cc2)c(C)n1
InChIKey: UOBHJFUATAHTKA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 387.48, ALogP 5.24, HBA 5, HBD 0, PSA 67.91, QED 0.58
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn(CC4CC4)c(=O)c3C#N)cc2)c(C)n1
InChIKey: NBIZENCYFKRDQP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of human mGlu2 receptor expressed in CHO cells assessed as glutamate-induced [35S]GTPgammaS binding after 30 mins by liquid scintillation counting
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 371.44, ALogP 4.6, HBA 5, HBD 0, PSA 67.91, QED 0.66