lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1c(Nc2cccc(C(F)(F)F)c2)nc(SCc2cn(Cc3ccccc3Cl)nn2)nc1-c1ccccc1
InChIKey: QGZONGAQHTVNAE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of full-length recombinant KDM1A (unknown origin) expressed in Escherichia coli BL21 DE using H3K4Me2 peptide as substrate incubated for 0.5 hrs by Amplex red assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 578.02, ALogP 7.36, HBA 8, HBD 1, PSA 92.31, QED 0.15
Compound (SMILES): Cc1ccccc1Oc1ccc(N2N=C(C#N)CC2CC(=O)O)cc1
InChIKey: SUXXGISLPXYDDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 335.36, ALogP 3.72, HBA 5, HBD 1, PSA 85.92, QED 0.9
Compound (SMILES): COc1cccc(-c2ccc(Oc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)c(C)c2)c1
InChIKey: BGRMUGLQQHGWBQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 484.47, ALogP 6.43, HBA 5, HBD 1, PSA 71.36, QED 0.42
Compound (SMILES): CCC1C(C(F)(F)F)=NN(c2ccc(Cc3ccc(-c4cc(OC)ccc4F)cc3C)cc2)C1CC(=O)O
InChIKey: ODPBHDCZTYQTGE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 528.55, ALogP 7.01, HBA 4, HBD 1, PSA 62.13, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccccc5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIKey: BICVZUYPVRKWQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.62, ALogP 7.1, HBA 4, HBD 1, PSA 62.13, QED 0.27
Compound (SMILES): Cc1ccccc1Nc1nc(SCc2cn(Cc3ccc(Cl)cc3)nn2)nc(-c2ccccc2)c1C#N
InChIKey: SHILYGXOBHUOSE-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 524.05, ALogP 6.65, HBA 8, HBD 1, PSA 92.31, QED 0.18
Compound (SMILES): CC(C)(C)Cc1c(C#Cc2ccccc2)sc(N)c1C(=O)c1ccc(Cl)cc1
InChIKey: IOXKZTKWCOVDBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Allosteric enhancer activity at human adenosine A1 receptor expressed in CHO cell membranes assessed as [3H]NECA affinity constant at 1 uM (Kd = 0.87 +/- 0.04 nM)
Measurement: Kd = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 407.97, ALogP 6.2, HBA 3, HBD 1, PSA 43.09, QED 0.41
Compound (SMILES): COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)cc1
InChIKey: JUMNVQSOWQLVGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 373.46, ALogP 0.55, HBA 8, HBD 0, PSA 72.6, QED 0.66
Compound (SMILES): COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c(OC)c1
InChIKey: MZRJFLMQUPZISJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.48, ALogP 0.56, HBA 9, HBD 0, PSA 81.83, QED 0.6
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: PKEBCPIHEMJZIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 387.48, ALogP 0.94, HBA 8, HBD 0, PSA 72.6, QED 0.63
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3OCCCF)CC2)c1=O
InChIKey: JRPAZCAZXFNBAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 419.5, ALogP 1.28, HBA 8, HBD 0, PSA 72.6, QED 0.54
Compound (SMILES): CN(C)c1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: WAPRZXMDBFBKTQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 386.5, ALogP 0.61, HBA 8, HBD 0, PSA 66.61, QED 0.65
Compound (SMILES): CNc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: WOZLSMDKVSRLQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 372.47, ALogP 0.59, HBA 8, HBD 1, PSA 75.4, QED 0.72
Compound (SMILES): CSc1ccccc1N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: SGTFFUDLSDUTKM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 389.53, ALogP 1.27, HBA 8, HBD 0, PSA 63.37, QED 0.52
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3)CC2)c1=O
InChIKey: ZIUFXZSHAGEVLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 343.43, ALogP 0.54, HBA 7, HBD 0, PSA 63.37, QED 0.72
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccc(I)cc3)CC2)c1=O
InChIKey: LQNJXFPHBLYRNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 469.33, ALogP 1.15, HBA 7, HBD 0, PSA 63.37, QED 0.47
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3C#N)CC2)c1=O
InChIKey: ZKNQRQDTAWUUJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.835 nM (pChEMBL 9.079999923706055)
Descriptors: MW 368.44, ALogP 0.42, HBA 8, HBD 0, PSA 87.16, QED 0.69
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3c(F)cccc3C#N)CC2)c1=O
InChIKey: NWECVFKCGNEJJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 386.43, ALogP 0.56, HBA 8, HBD 0, PSA 87.16, QED 0.67
Compound (SMILES): COc1ccc(N2CCN(CCCCn3ncc(=O)n(C)c3=O)CC2)c(C#N)c1
InChIKey: HLEUVIKCSZIUKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 398.47, ALogP 0.42, HBA 9, HBD 0, PSA 96.39, QED 0.62
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3c(Br)cccc3C#N)CC2)c1=O
InChIKey: ODSQSDDYNABOHZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 447.34, ALogP 1.18, HBA 8, HBD 0, PSA 87.16, QED 0.62
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3O)CC2)c1=O
InChIKey: VFFKDKDNXHSXLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 359.43, ALogP 0.25, HBA 8, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc(O)c3)CC2)c1=O
InChIKey: DUEKXOTYEGSGSH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 359.43, ALogP 0.25, HBA 8, HBD 1, PSA 83.6, QED 0.74
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3F)CC2)c1=O
InChIKey: LDABBUZWWYZJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 361.42, ALogP 0.68, HBA 7, HBD 0, PSA 63.37, QED 0.71
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccn3)CC2)c1=O
InChIKey: ZXGRMQACDGUTBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 344.42, ALogP -0.06, HBA 8, HBD 0, PSA 76.26, QED 0.68
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccc(F)cn3)CC2)c1=O
InChIKey: VJYSCGAKOVUCJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 362.41, ALogP 0.08, HBA 8, HBD 0, PSA 76.26, QED 0.68
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ncccc3F)CC2)c1=O
InChIKey: LSHNFGIERRVFBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 362.41, ALogP 0.08, HBA 8, HBD 0, PSA 76.26, QED 0.68
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3S)CC2)c1=O
InChIKey: ZIOYTCNZJKIXGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 375.5, ALogP 0.83, HBA 8, HBD 1, PSA 63.37, QED 0.6
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc(F)n3)CC2)c1=O
InChIKey: WLMOZTMDNWZSCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.41, ALogP 0.08, HBA 8, HBD 0, PSA 76.26, QED 0.54
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc(Br)n3)CC2)c1=O
InChIKey: VZGYMMOPAWNKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 423.31, ALogP 0.7, HBA 8, HBD 0, PSA 76.26, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCn2ncc(=O)n(C)c2=O)CC1
InChIKey: YGKBDVBBEKOXCY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 345.4, ALogP -0.23, HBA 8, HBD 0, PSA 72.6, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: USGMMSANZXJYHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 359.43, ALogP 0.16, HBA 8, HBD 0, PSA 72.6, QED 0.73
Compound (SMILES): Cn1c(=O)cnn(CCCN2CCN(c3ccccc3)CC2)c1=O
InChIKey: DCOBFACBOMVJRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 329.4, ALogP 0.15, HBA 7, HBD 0, PSA 63.37, QED 0.78
Compound (SMILES): Cn1c(=O)cnn(CCCN2CCN(c3ccccc3F)CC2)c1=O
InChIKey: MWXYMGWHEZTVQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 347.39, ALogP 0.29, HBA 7, HBD 0, PSA 63.37, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CCCCCn2ncc(=O)n(C)c2=O)CC1
InChIKey: YEJKTKYCAOZNLH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 387.48, ALogP 0.94, HBA 8, HBD 0, PSA 72.6, QED 0.63
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc4ccc(O)cc34)CC2)c1=O
InChIKey: DSJDREDLRIFSQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 409.49, ALogP 1.4, HBA 8, HBD 1, PSA 83.6, QED 0.62
Compound (SMILES): CCOc1ccc2cccc(N3CCN(CCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
InChIKey: FGJBRAWTNDYRGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 437.54, ALogP 2.1, HBA 8, HBD 0, PSA 72.6, QED 0.5
Compound (SMILES): COc1ccc2cccc(N3CCN(CCCCCn4ncc(=O)n(C)c4=O)CC3)c2c1
InChIKey: XIVOWWIPEMPSCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 437.54, ALogP 2.1, HBA 8, HBD 0, PSA 72.6, QED 0.5
Compound (SMILES): COc1ccc2cccc(N3CCN(CCCn4ncc(=O)n(C)c4=O)CC3)c2c1
InChIKey: CDTHWHXZHXKGQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1AR (unknown origin) by competition binding assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 409.49, ALogP 1.32, HBA 8, HBD 0, PSA 72.6, QED 0.61
Compound (SMILES): CCNCCc1c[nH]c2ccccc12
InChIKey: TZWUSTVNAVKAPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 188.27, ALogP 2.32, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cn1cc(CCN)c2ccccc21
InChIKey: CAAGZPJPCKMFBD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 174.25, ALogP 1.68, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): Cc1ccc2c(CCN)c[nH]c2c1
InChIKey: GEVXFHYJXGYXJP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2c(Cl)cccc12
InChIKey: QKRNGBURTLCWBQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): COc1cccc2c(CCN)c[nH]c12
InChIKey: ZUJIGHUQQNOCAM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 2118 nM (pChEMBL 5.670000076293945)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-JTQLQIEISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-SNVBAGLBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 57.6 nM (pChEMBL 7.239999771118164)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: LBURKXNSAFJELW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 222.72, ALogP 3.1, HBA 1, HBD 2, PSA 41.81, QED 0.82
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: QGUZSMSUGSSPNJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA release assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.8
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1cc(F)c2cncn2c1Nc1ccc(I)cc1F
InChIKey: FGTGVNVJPGUWKH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 474.2, ALogP 2.61, HBA 6, HBD 3, PSA 87.89, QED 0.29
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ncc2cncn2c1Nc1ccc(I)cc1F
InChIKey: AGARBPGXQVNMHR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 457.2, ALogP 1.87, HBA 7, HBD 3, PSA 100.78, QED 0.3
Compound (SMILES): C[C@H](O)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F
InChIKey: AWWCYHAGTSTCON-VIFPVBQESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 471.23, ALogP 2.26, HBA 7, HBD 3, PSA 100.78, QED 0.38
Compound (SMILES): C[C@H](CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F
InChIKey: LKFRKLQQZCVJBJ-SNVBAGLBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 485.26, ALogP 2.51, HBA 7, HBD 3, PSA 100.78, QED 0.35
Compound (SMILES): C=CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NTUJACGXFSGTKR-ZWLNRFIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 444.48, ALogP 3.17, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C=C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XSEZBEPAXSPBEH-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C=C(C)CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ONTPCCFVKPBIOS-CGPRNCPCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): C/C=C/C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: FQKWDYCZFLBTAI-MNHZPUFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): C=CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: PDQFOXCCJGTESG-GEJGOZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 1441 nM (pChEMBL 5.840000152587891)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C/C=C(\C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NKNYLHLZYSEEDI-MBGZBIFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37
Compound (SMILES): C=CC(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: DRCWQDMAUATYBR-WNJQCCKXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 472.53, ALogP 3.8, HBA 8, HBD 0, PSA 109.11, QED 0.36
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XPJHJULZYKDCOT-AJNFXCHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 520.58, ALogP 4.69, HBA 8, HBD 0, PSA 109.11, QED 0.32
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XCRGDYSKZCNCPU-JQYRWUOASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: NHRBLWRTISNPKM-XPXGAMCDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 550.6, ALogP 4.7, HBA 9, HBD 0, PSA 118.34, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)ccc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VIWGUIYNVDSJQW-ISPAZOJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(OC)cc2OC)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JZOVKOFRTQJSPO-PGVZLHRESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 580.63, ALogP 4.71, HBA 10, HBD 0, PSA 127.57, QED 0.26
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KSBSFBUHTGTCQD-UYSUQMGQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.66, ALogP 4.72, HBA 11, HBD 0, PSA 136.8, QED 0.23
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc3c(c2)OCO3)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: WYYKJTQJARVRLI-PRSJBHDFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 564.59, ALogP 4.42, HBA 10, HBD 0, PSA 127.57, QED 0.29
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2[N+](=O)[O-])C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SPGQQODZCITPFQ-WCWHRKERSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: GAHIBVXJBPGMJR-HJPAIZOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 565.58, ALogP 4.6, HBA 10, HBD 0, PSA 152.25, QED 0.16
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: MXRQERLCKJPING-DKTSLWECSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccc(C(F)(F)F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: IDOZPFRBGUOOCQ-HJPAIZOPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 588.58, ALogP 5.71, HBA 8, HBD 0, PSA 109.11, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cc(C(F)(F)F)ccc2C(F)(F)F)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SUNSCRUZBUVEFH-ULSWFXIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 656.57, ALogP 6.73, HBA 8, HBD 0, PSA 109.11, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FAEPWQYKHXJWRK-UIQUMDBRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 521.57, ALogP 4.09, HBA 9, HBD 0, PSA 122, QED 0.33
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)/C=C/c2ccsc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: HFQQZBGZKPQOGE-RRXSBXBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 526.61, ALogP 4.76, HBA 9, HBD 0, PSA 109.11, QED 0.31
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: RNDTUIVDJRSLTC-VCFRRRQNSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 316.27, ALogP -1.75, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O.[Na+]
InChIKey: DQNKELIJSZBCBE-VCFRRRQNSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 63800 nM (pChEMBL 4.199999809265137)
Descriptors: MW 291.26, ALogP -3.07, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N=[N+]=[N-].[Na+]
InChIKey: LTZBAOFHKUCRPH-WWIZLJSCSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.32, ALogP -1.11, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1O.[Na+]
InChIKey: DABFDRRDOJFLBA-WWIZLJSCSA-M
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of neuraminidase activity of human parainfluenza virus 1 C35 hemagglutinin-neuraminidase pre-incubated for 20 mins before MUN substrate by methylumbelliferone release based fluorescence assay
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 319.31, ALogP -2.43, HBA 7, HBD 6, PSA 156.55, QED 0.32
Compound (SMILES): CN(C)c1ccc2nc3ccc(N)cc3[s+]c2c1.[Cl-]
InChIKey: PGWTYMLATMNCCZ-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 256.35, ALogP 3.38, HBA 3, HBD 1, PSA 42.15, QED 0.41
Compound (SMILES): CNc1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-]
InChIKey: KFZNPGQYVZZSNV-UHFFFAOYSA-M
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 270.38, ALogP 3.84, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(=O)O
InChIKey: AYFGFJMHBPOSIN-ZBJSNUHESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 < 410 nM (pChEMBL 6.38700008392334)
Descriptors: MW 504.64, ALogP 8.6, HBA 5, HBD 1, PSA 64.33, QED 0.18
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIKey: IOEWULYDQMZCPE-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.64, ALogP 9.04, HBA 5, HBD 0, PSA 50.82, QED 0.23
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1
InChIKey: OGSMWVRYYHFWFJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 437.59, ALogP 8.43, HBA 4, HBD 0, PSA 20.31, QED 0.25
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)s2)s1)C(N)=O
InChIKey: FMZBDZSBOTTXNA-ZBJSNUHESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 503.65, ALogP 8.01, HBA 5, HBD 1, PSA 70.12, QED 0.18
Compound (SMILES): O=C1NC(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(=O)N1
InChIKey: BOPCKBMAYRPMNW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 547.66, ALogP 7.36, HBA 6, HBD 2, PSA 78.51, QED 0.17
Compound (SMILES): CN1C(=O)C(=Cc2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)s3)s2)C(=O)N(C)C1=O
InChIKey: MYEDONNDARSJDJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.72, ALogP 8.05, HBA 6, HBD 0, PSA 60.93, QED 0.15
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIKey: SPNQRWGGCGTILA-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.63, ALogP 8.37, HBA 6, HBD 0, PSA 46.09, QED 0.22
Compound (SMILES): N#CC(C#N)=Cc1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1
InChIKey: VJBVSNNVLPJSLD-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 8.99, HBA 7, HBD 0, PSA 76.6, QED 0.2
Compound (SMILES): N#C/C(=C\c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3nsnc23)s1)C(N)=O
InChIKey: YSRLKBVMWFLNCU-ZBJSNUHESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 555.69, ALogP 7.95, HBA 7, HBD 1, PSA 95.9, QED 0.16
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=O)s3)cc21
InChIKey: VEFGLNDHHAEDDR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 588.82, ALogP 11.35, HBA 6, HBD 0, PSA 25.24, QED 0.18
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(C=C(C#N)C#N)s3)cc21
InChIKey: BUDXRFPPVPPJJX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 636.87, ALogP 11.97, HBA 7, HBD 0, PSA 55.75, QED 0.17
Compound (SMILES): CC(C)(C)n1c2cc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)sc2c2sc(-c3ccc(/C=C(\C#N)C(N)=O)s3)cc21
InChIKey: SQSBEJKTSMJWRT-LKUDQCMESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 654.89, ALogP 10.93, HBA 7, HBD 1, PSA 75.05, QED 0.14
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(C=O)s3)s2)cc1
InChIKey: GKPSACHHYYXJPK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 4.96, HBA 4, HBD 0, PSA 26.3, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(C=C(C#N)C#N)s3)s2)cc1
InChIKey: AKAXDBSDKCYHOX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 5.58, HBA 5, HBD 0, PSA 56.81, QED 0.58
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=O)s4)cc2n3C(C)(C)C)cc1
InChIKey: DKWVOINDEURCIH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 < 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 451.64, ALogP 7.89, HBA 6, HBD 0, PSA 31.23, QED 0.26
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(C=C(C#N)C#N)s4)cc2n3C(C)(C)C)cc1
InChIKey: DDAJQIAOPFGFGL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.69, ALogP 8.51, HBA 7, HBD 0, PSA 61.74, QED 0.23
Compound (SMILES): COc1ccc(-c2cc3c(s2)c2sc(-c4ccc(/C=C(\C#N)C(N)=O)s4)cc2n3C(C)(C)C)cc1
InChIKey: UQOZNVGULYNSJW-LFIBNONCSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.7, ALogP 7.47, HBA 7, HBD 1, PSA 81.04, QED 0.19
Compound (SMILES): O=Cc1ccc(-c2ccc(-c3ccc4[nH]ccc4c3)s2)s1
InChIKey: LZYXWTIVKQICES-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.42, ALogP 5.44, HBA 3, HBD 1, PSA 32.86, QED 0.5
Compound (SMILES): Nc1c2c(c(N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: AOWXTFGVHCOJAE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 294.34, ALogP 2.84, HBA 5, HBD 2, PSA 86.18, QED 0.39
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: ZKHKVQPKFZEHPU-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 379.45, ALogP 2.15, HBA 6, HBD 5, PSA 134.09, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(N)c3ccsc13)C(=O)c1ccccc1C2=O
InChIKey: KSTFOADJCVFZQP-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 379.45, ALogP 2.15, HBA 6, HBD 5, PSA 134.09, QED 0.12
Compound (SMILES): CNCCNc1c2c(c(NCCNC(=N)N)c3ccsc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: VUGZCSUAIOUYSV-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.54, ALogP 2.2, HBA 7, HBD 6, PSA 132.13, QED 0.11
Compound (SMILES): CNCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: MOPDYEJHHJDWLK-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 436.54, ALogP 2.2, HBA 7, HBD 6, PSA 132.13, QED 0.11
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: BEQIJPCKRVYXPO-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 422.51, ALogP 1.94, HBA 7, HBD 6, PSA 146.12, QED 0.12
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCCN)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: NLLLEGMEEDYATR-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 436.54, ALogP 2.33, HBA 7, HBD 6, PSA 146.12, QED 0.11
Compound (SMILES): CNCCNc1c2c(c(NCCNC)c3sccc13)C(=O)c1ccccc1C2=O.Cl
InChIKey: IWFNYBFNXUYKLW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.53, ALogP 2.94, HBA 7, HBD 4, PSA 82.26, QED 0.27
Compound (SMILES): Cl.N=C(N)NCCNc1c2c(c(NCCNC(=N)N)c3sccc13)C(=O)c1ccccc1C2=O
InChIKey: NNHJZHJKBXBBBZ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of human telomerase transfected in human HEK293T cells assessed as DNA extension using 5'-d(AATCCGTCGAGCAGAGTT)-3' substrate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 464.56, ALogP 1.47, HBA 7, HBD 8, PSA 182, QED 0.08
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccccc1
InChIKey: VTNQFOWREHQZPP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 304.37, ALogP 4.11, HBA 4, HBD 0, PSA 34.89, QED 0.56
Compound (SMILES): O=c1c2scc(-c3ccccc3)c2ncn1-c1ccccc1F
InChIKey: ZTOAXEZHBPCZRO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at mGluR1 (unknown origin) expressed in Chem-3 cells assessed as inhibition of glutamate-induced increased intracellular calcium ion level after 18 hrs by fluorescence-based FDSS6000 assay
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 322.36, ALogP 4.25, HBA 4, HBD 0, PSA 34.89, QED 0.55