lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c12
InChIKey: HWHCDLSGDGKOSD-LBPRGKRZSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 369.33, ALogP 1.6, HBA 5, HBD 1, PSA 109.88, QED 0.88
Compound (SMILES): O=C(NCC(=O)N1CCCC1)c1ccnc2ccccc12
InChIKey: HNILXENRYUEFQQ-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 283.33, ALogP 1.59, HBA 3, HBD 1, PSA 62.3, QED 0.93
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccnc2ccccc12
InChIKey: KDSKSYZDLVUANF-AWEZNQCLSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 327.15
Compound (SMILES): O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)c1ccnc2ccccc12
InChIKey: DUYGEGPWDDIKKU-HNNXBMFYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human PREP purified from Escherichia coli using Z-Gly-Pro-p-nitroanilide as substrate by spectrophotometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 359.81, ALogP 1.76, HBA 4, HBD 1, PSA 79.37, QED 0.82
Compound (SMILES): O=C(NCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIKey: BZVFQPWQPGERNH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 407.47, ALogP 2.96, HBA 6, HBD 1, PSA 76.83, QED 0.7
Compound (SMILES): O=C(NCCN1CCC(c2nc3ccccc3s2)CC1)C1COc2ccccc2O1
InChIKey: ZVWHOVAVDGJFRB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 423.54, ALogP 3.43, HBA 6, HBD 1, PSA 63.69, QED 0.68
Compound (SMILES): O=C(NCCCN1CCC(c2nc3ccccc3o2)CC1)C1COc2ccccc2O1
InChIKey: AWYQFAVERRRIKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.5, ALogP 3.35, HBA 6, HBD 1, PSA 76.83, QED 0.62
Compound (SMILES): O=C(NCCCN1CCC(c2nc3ccccc3s2)CC1)C1COc2ccccc2O1
InChIKey: KHBCMRWRDFLBAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 437.57, ALogP 3.82, HBA 6, HBD 1, PSA 63.69, QED 0.59
Compound (SMILES): c1ccc2c(c1)OCC(COCCCN1CCC(c3nc4ccccc4o3)CC1)O2
InChIKey: MLCBXCPVXXUVAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 408.5, ALogP 4.25, HBA 6, HBD 0, PSA 56.96, QED 0.54
Compound (SMILES): c1ccc2c(c1)OCC(COCCCN1CCC(c3nc4ccccc4s3)CC1)O2
InChIKey: HTXULDRXXKOBAS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 424.57, ALogP 4.72, HBA 6, HBD 0, PSA 43.82, QED 0.51
Compound (SMILES): CC1Oc2ccccc2OC1COCCCN1CCC(c2nc3ccccc3o2)CC1
InChIKey: PNGIUPKSHPIGPW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 422.53, ALogP 4.64, HBA 6, HBD 0, PSA 56.96, QED 0.52
Compound (SMILES): CC1Oc2ccccc2OC1COCCCN1CCC(c2nc3ccccc3s2)CC1
InChIKey: DUPKBYCXKWVSKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.59, ALogP 5.11, HBA 6, HBD 0, PSA 43.82, QED 0.48
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: AGKFWTDVDBIRHM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 484.6, ALogP 6, HBA 6, HBD 0, PSA 56.96, QED 0.29
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: BAFXUENWHNQFKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 500.66, ALogP 6.46, HBA 6, HBD 0, PSA 43.82, QED 0.26
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: HZTVKBSBVZCKLR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.62, ALogP 6.39, HBA 6, HBD 0, PSA 56.96, QED 0.25
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: NUZXKZLGVSJZQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 514.69, ALogP 6.85, HBA 6, HBD 0, PSA 43.82, QED 0.23
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4o3)CC2)cc1
InChIKey: JUYOUNCVTDPWBT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 512.65, ALogP 6.78, HBA 6, HBD 0, PSA 56.96, QED 0.22
Compound (SMILES): c1ccc(C2Oc3ccccc3OC2COCCCCCN2CCC(c3nc4ccccc4s3)CC2)cc1
InChIKey: CJPDGBBUNPXIKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]-ketanserin from rat cerebral cortex 5-HT2A receptor after 30 mins by liquid scintillation counting
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 528.72, ALogP 7.24, HBA 6, HBD 0, PSA 43.82, QED 0.2
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIKey: WYMQACLXNAFBRM-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 452.55, ALogP 7.14, HBA 3, HBD 2, PSA 71.33, QED 0.34
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4oc(Nc5ccccc5)nc4c3)cc2)CC1
InChIKey: RVCYLWGURWITQV-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 3845 nM (pChEMBL 5.420000076293945)
Descriptors: MW 426.52, ALogP 6.99, HBA 4, HBD 2, PSA 75.36, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(Nc5ccccc5)ncc4c3)cc2)CC1
InChIKey: UHVQHDVWLKMSAB-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 6.79, HBA 4, HBD 2, PSA 75.11, QED 0.35
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4nc(C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1
InChIKey: OBXYHIZRAYUZMP-WGSAOQKQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 453.54, ALogP 6.23, HBA 3, HBD 3, PSA 95.08, QED 0.32
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(cnn4C(=O)Nc4ccccc4)c3)cc2)CC1
InChIKey: CNKHFBSJYAAGDV-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 2668 nM (pChEMBL 5.570000171661377)
Descriptors: MW 453.54, ALogP 6.53, HBA 4, HBD 2, PSA 84.22, QED 0.36
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4cc(C(=O)Nc5ccccc5)[nH]c4c3)cc2)CC1
InChIKey: JGUFJUJYUDECOL-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 452.55, ALogP 6.84, HBA 2, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)c[nH]c4c3)cc2)CC1
InChIKey: WBHAAIIFZBDBPY-MXVIHJGJSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 452.55, ALogP 6.84, HBA 2, HBD 3, PSA 82.19, QED 0.3
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: UNSWBWFVCKJHJO-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 468.6, ALogP 7.09, HBA 2, HBD 2, PSA 69.64, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)C(=O)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: SBFIOFJRABRPLA-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1666 nM (pChEMBL 5.78000020980835)
Descriptors: MW 482.58, ALogP 6.73, HBA 3, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)NCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BFLQPZLTBUNNEJ-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 4824 nM (pChEMBL 5.320000171661377)
Descriptors: MW 469.59, ALogP 6.57, HBA 3, HBD 3, PSA 81.67, QED 0.39
Compound (SMILES): CN1CCN(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2C1
InChIKey: MDAZOLCVAFPBCM-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.64, ALogP 6.59, HBA 3, HBD 2, PSA 72.88, QED 0.42
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: IJHQOXZIFUTDNG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 454.57, ALogP 6.7, HBA 2, HBD 2, PSA 69.64, QED 0.45
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1
InChIKey: BNMAWKODXGBMCG-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1 expressed in Sf9 insect cells using 1,2-dioleoyl-sn-glycerol and [14C]-palmitoyl-CoA substrate by scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 470.57, ALogP 6.53, HBA 3, HBD 2, PSA 78.87, QED 0.44
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)cccc4c3)cc2)CC1
InChIKey: XVUFVZWOVPVTGF-HZCBDIJESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.58, ALogP 7.51, HBA 2, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(C(=O)Nc5ccccc5)ccnc4c3)cc2)CC1
InChIKey: RDDGLYXQKYYPAJ-MEMLXQNLSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 464.57, ALogP 6.9, HBA 3, HBD 2, PSA 79.29, QED 0.33
Compound (SMILES): CC(C)c1cccc(NC(=O)c2ccnc3cc(-c4ccc([C@H]5CC[C@H](CC(=O)O)CC5)cc4)ccc23)c1
InChIKey: IKMARAMDTRCOCT-YHBQERECSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 506.65, ALogP 8.03, HBA 3, HBD 2, PSA 79.29, QED 0.27
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2n1
InChIKey: DWNZVBRWWMFCAO-HZCBDIJESA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 478.59, ALogP 7.21, HBA 3, HBD 2, PSA 79.29, QED 0.31
Compound (SMILES): Cc1cc(C(=O)NCCCCCc2ccccc2)c2ccc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)cc2n1
InChIKey: KZOSPSBBFMAAAE-QVYRIUEQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of mouse DGAT1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 548.73, ALogP 8.1, HBA 3, HBD 2, PSA 79.29, QED 0.19
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)nc3)cc2n1
InChIKey: GRMDIAZNKAUWLE-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2
Measurement: IC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 455.51, ALogP 5.35, HBA 5, HBD 2, PSA 101.41, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccccc2)c2ccc(-c3ccc(OCC(C)(C)C(=O)O)[n+]([O-])c3)cc2n1
InChIKey: CENLJZLJQAZGOA-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibition of human ACAT2
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 471.51, ALogP 4.59, HBA 5, HBD 2, PSA 115.46, QED 0.3
Compound (SMILES): Cn1c(=O)c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21
InChIKey: AQCCNFXUETZHFK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.47, ALogP 2.64, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2ccccc21
InChIKey: RSCJWRHULWSVAD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.5, ALogP 2.89, HBA 5, HBD 2, PSA 74.57, QED 0.68
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: YDLFOIGNTJLJKH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 467.57, ALogP 4.15, HBA 5, HBD 2, PSA 74.57, QED 0.45
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O
InChIKey: ZMCIDQXTPIMGHC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.6, ALogP 4.4, HBA 5, HBD 2, PSA 74.57, QED 0.41
Compound (SMILES): Cc1c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c2ccccc12
InChIKey: XSTVCUZDNVVPSU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 3.23, HBA 3, HBD 2, PSA 65.2, QED 0.74
Compound (SMILES): Cc1c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(=O)[nH]c2ccccc12
InChIKey: SUWHBHPTLOJQSS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.5, ALogP 3.48, HBA 3, HBD 2, PSA 65.2, QED 0.7
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1c(-c2ccccc2)c2ccccc2[nH]c1=O
InChIKey: YNALSIRAHUPMGC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 4.59, HBA 3, HBD 2, PSA 65.2, QED 0.48
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(N)c2ccccc21
InChIKey: OGWLQWKNOZWLAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 404.51, ALogP 2.76, HBA 5, HBD 2, PSA 80.36, QED 0.69
Compound (SMILES): COc1cc2[nH]c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c2cc1OC
InChIKey: MPCFYBGGGLVQEC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 451.52, ALogP 2.89, HBA 6, HBD 3, PSA 103.89, QED 0.51
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2cc(O)c(O)cc2[nH]c1=O
InChIKey: LANSNGGYDDMUGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 2.29, HBA 6, HBD 5, PSA 125.89, QED 0.4
Compound (SMILES): COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(C)c2cc1OC.Cl
InChIKey: UMSZBFQYTWROFY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 2.9, HBA 7, HBD 2, PSA 93.03, QED 0.56
Compound (SMILES): Cn1c(=O)c(C(=O)NCC2CCN(Cc3ccccc3)CC2)c(O)c2cc(O)c(O)cc21
InChIKey: FLPROBFPVXCIRQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.5, ALogP 2.3, HBA 7, HBD 4, PSA 115.03, QED 0.46
Compound (SMILES): COc1cc2c(O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(=O)n(Cc3ccccc3)c2cc1OC
InChIKey: WORHDPUHGADSMT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 541.65, ALogP 4.41, HBA 7, HBD 2, PSA 93.03, QED 0.33
Compound (SMILES): Cl.O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2cc(O)c(O)cc2n(Cc2ccccc2)c1=O
InChIKey: ARBJOLLKLZASHO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.59, ALogP 3.81, HBA 7, HBD 4, PSA 115.03, QED 0.28
Compound (SMILES): COc1cc(Cn2c(=O)c(C(=O)NCC3CCN(Cc4ccccc4)CC3)c(O)c3ccccc32)cc(OC)c1O
InChIKey: VRHSEGDRDZYKQN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 557.65, ALogP 4.12, HBA 8, HBD 3, PSA 113.26, QED 0.28
Compound (SMILES): O=C(NCC1CCN(Cc2ccccc2)CC1)c1c(O)c2ccccc2n(Cc2cc(O)c(O)c(O)c2)c1=O
InChIKey: XVKJCTWYDZVTND-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using butyrylthiocholine iodide as substrate preincubated with enzyme for 10 mins prior to substrate challenge measured after 15 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.59, ALogP 3.51, HBA 8, HBD 5, PSA 135.26, QED 0.23
Compound (SMILES): O[C@@H]1C[C@H]2CC[C@](O)(N2)[C@H]1O
InChIKey: XOCBOVUINUHZJA-MVIOUDGNSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of human lysosomal beta-glucocerebrosidase using 4-methylumbelliferyl-beta-D-glucopyranoside as substrate preincubated for 45 mins before substrate addition measured after 30 mins by double-reciprocal plot analysis
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 159.19, ALogP -1.45, HBA 4, HBD 4, PSA 72.72, QED 0.35
Compound (SMILES): CC1(C)CC(=O)c2c(oc3cc(NS(=O)(=O)c4ccc5c6c(cccc46)C(=O)N5)ccc23)C1
InChIKey: IGHMIAGOLBUWJQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 460.51, ALogP 5.11, HBA 5, HBD 2, PSA 105.48, QED 0.44
Compound (SMILES): CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4CC)sc2c1
InChIKey: UVWMXCVDTUHBFA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 453.55, ALogP 4.63, HBA 6, HBD 1, PSA 88.6, QED 0.46
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc5cc(F)ccc5[nH]4)ccc1c23
InChIKey: SCLDISKZJONBTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 423.47, ALogP 3.92, HBA 3, HBD 2, PSA 82.27, QED 0.51
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc5ccncc45)ccc1c23
InChIKey: IZENNZNYQVFPJG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 403.46, ALogP 4.17, HBA 4, HBD 1, PSA 79.37, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(N5CCOCC5)cc4)ccc1c23
InChIKey: YCOXQYUSYKAHEG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 437.52, ALogP 3.46, HBA 5, HBD 1, PSA 78.95, QED 0.66
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)[C@H]3C[C@@H]2C3(C)C)c(OC(=O)/C=C/C(=O)O)c1
InChIKey: GSTZHANFXAKPSE-MXTREEOPSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 470.61, ALogP 5.91, HBA 5, HBD 2, PSA 100.9, QED 0.19
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@]2(O)CCC[C@@H](C)C2)c(OC)c1
InChIKey: QRVATYZBDQGJCP-KOSHJBKYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human CB1 receptor by liquid scintillation counting
Measurement: Ki = 5055 nM (pChEMBL 5.300000190734863)
Descriptors: MW 376.58, ALogP 6.35, HBA 3, HBD 1, PSA 38.69, QED 0.51
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: CSQQTKZIMMIEDI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 706.28, ALogP 9.03, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3C(C1)C2.Cl
InChIKey: LCRUQWLFDXPNPA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 645 nM (pChEMBL 6.190000057220459)
Descriptors: MW 720.31, ALogP 9.42, HBA 7, HBD 4, PSA 128.62, QED 0.07
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc(O)c6c(c5)C(=O)c5cccc(O)c5C6=O)cc4)c3C(C1)C2.Cl
InChIKey: RIVZUMYSVIHQNG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate preincubated for 20 mins by Ellman's method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 670.17, ALogP 7.61, HBA 7, HBD 4, PSA 128.62, QED 0.13
Compound (SMILES): COc1ccc(-c2ccccc2)cc1C(C)C#Cc1c(C)nc(N)nc1N
InChIKey: PFZXPVFWXCUAJW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Enzyme Inhibition Assay: Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aureus and S. pyogenes inhibition, and evaluated for mammalian cell toxicity.
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 358.45, ALogP 3.78, HBA 5, HBD 2, PSA 87.05, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1OC
InChIKey: ZQWYEZCMVRPCCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 372.47, ALogP 4.03, HBA 5, HBD 2, PSA 87.05, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccncc2)cc1OC
InChIKey: VZLZLHCLGKBUNL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.46, ALogP 3.43, HBA 6, HBD 2, PSA 99.94, QED 0.68
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(O)cc2)cc1OC
InChIKey: YZAJHNYYMRQZLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 388.47, ALogP 3.74, HBA 6, HBD 3, PSA 107.28, QED 0.59
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)cc1OC
InChIKey: HJJQQSDJQRBMDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 386.5, ALogP 4.34, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIKey: JBTUKHOGIMQINH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.48, ALogP 3.91, HBA 6, HBD 2, PSA 110.84, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-SJSXQSQASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: CMAVMDKQDSBJEX-NELKFLMZSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1770 nM (pChEMBL 5.75)
Descriptors: MW 698.84, ALogP -1, HBA 8, HBD 8, PSA 229.05, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O
InChIKey: PWTPHMJTGGEKCZ-LRQPEXKUSA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 648.83, ALogP -0.91, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(Br)cc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O
InChIKey: IYNXOWDBMYJFIU-WWMNZPEASA-O
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to CBX7 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 789.79, ALogP 1.15, HBA 7, HBD 7, PSA 208.82, QED 0.07
Compound (SMILES): Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F
InChIKey: UVUYWJWYRLJHEN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methylspiperone from human D3 receptor expressed in HEK293 cell membrane after 90 mins by scintillation counting analysis
Measurement: Ki = 1159 nM (pChEMBL 5.940000057220459)
Descriptors: MW 372.34, ALogP 3.85, HBA 4, HBD 1, PSA 41.05, QED 0.83
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(N4CCOCC4)cc3)c3cccc1c23
InChIKey: VYOYSVRPLABGTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 409.47, ALogP 3.04, HBA 5, HBD 2, PSA 87.74, QED 0.69
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCCN4CCOCC4)ccc1c23
InChIKey: DWAFHBUBFQTYQY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 389.48, ALogP 1.43, HBA 5, HBD 1, PSA 78.95, QED 0.81
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)c3cccc1c23
InChIKey: DWCKWRDXAXHZKY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.46, ALogP 5, HBA 4, HBD 2, PSA 84.5, QED 0.48
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(/N=N/c5ccccc5)cc4)ccc1c23
InChIKey: AADSJPKBOIGAAW-CYYJNZCTSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.53, ALogP 6.04, HBA 5, HBD 1, PSA 91.2, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc2)cc1
InChIKey: HBQUFCGXVHGEPD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 473.51, ALogP 4.47, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(NC(=O)OC(C)(C)C)c4)ccc1c23
InChIKey: OSEKJLPRHACLQL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 467.55, ALogP 4.97, HBA 5, HBD 2, PSA 104.81, QED 0.55
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(C(C)=O)cc4)ccc1c23
InChIKey: TWOOVCPUMKWXNA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: OCAANUCNWHJWBD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 401.49, ALogP 2.11, HBA 4, HBD 1, PSA 86.79, QED 0.85
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIKey: DRBVUHJDRZINML-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 415.52, ALogP 2.36, HBA 4, HBD 1, PSA 86.79, QED 0.81
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(C(C)=O)c4)ccc1c23
InChIKey: GUQFBNIBOLNMAM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.45, ALogP 3.82, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(NC(C)=O)cc4)ccc1c23
InChIKey: HQYQJCSODDOMTE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at Gal4-fused RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 409.47, ALogP 3.58, HBA 4, HBD 2, PSA 95.58, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccccc4C(C)(C)C)ccc1c23
InChIKey: JZFPQXYCIYFFCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 4.92, HBA 3, HBD 1, PSA 66.48, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(OC)c(OC)c4)ccc1c23
InChIKey: CSCNKXNQAPIIDE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 412.47, ALogP 3.64, HBA 5, HBD 1, PSA 84.94, QED 0.67
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4nc(C)cc(C(F)(F)F)n4)ccc1c23
InChIKey: GNUSAABXOXWQNT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 450.44, ALogP 3.42, HBA 5, HBD 1, PSA 92.26, QED 0.64
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)NCc4cc(Cl)ccc4Cl)ccc1c23
InChIKey: ZTUTWOVXSWGGSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at full-length RORgamma (unknown origin) expressed in 293T cells after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 435.33, ALogP 4.61, HBA 3, HBD 1, PSA 66.48, QED 0.64
Compound (SMILES): CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cccc(S(N)(=O)=O)c4)ccc1c23
InChIKey: FMLZLEXODDALNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) cells using biotin-H4KAc4 as substrate incubated for 2 hrs by alphascreen assay
Measurement: IC50 = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.5, ALogP 2.27, HBA 5, HBD 2, PSA 126.64, QED 0.64
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(OC(N)=O)cc2)cc1OC
InChIKey: HGEMQSAIBDNSEV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.5, ALogP 3.49, HBA 7, HBD 3, PSA 139.37, QED 0.53
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC
InChIKey: NAQVHWHJQHENSF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 430.51, ALogP 3.82, HBA 7, HBD 2, PSA 113.35, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(N(C)C)cc2)cc1OC
InChIKey: KZVYHRHYCJDLKQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 415.54, ALogP 4.1, HBA 6, HBD 2, PSA 90.29, QED 0.61
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(F)cc2)cc1OC
InChIKey: LBMJWZBTYOBSNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 390.46, ALogP 4.17, HBA 5, HBD 2, PSA 87.05, QED 0.65
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)cc1
InChIKey: FVPBFFSSCFYKLN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.45, ALogP 4.03, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccccc2)nc1
InChIKey: JKSKINFMKRSXHC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 343.43, ALogP 3.42, HBA 5, HBD 2, PSA 90.71, QED 0.71
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C)cc2)nc1
InChIKey: FYUXYDHCNIKHKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.46, ALogP 3.73, HBA 5, HBD 2, PSA 90.71, QED 0.7
Compound (SMILES): CCc1nc(N)nc(N)c1C#CC(C)c1cnc(-c2ccccc2)nc1
InChIKey: FCYRPFZYGSLEOV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.42, ALogP 2.82, HBA 6, HBD 2, PSA 103.6, QED 0.71
Compound (SMILES): CN(CCC(=O)[O-])[N+](C)(C)C
InChIKey: NXHYIEABELXCMM-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Binding affinity to purified human BBOX by isothermal titration calorimetry analysis
Measurement: Kd = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 160.22, ALogP -1.32, HBA 3, HBD 0, PSA 43.37, QED 0.38
Compound (SMILES): COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)CCC=C(C)C)cc12
InChIKey: LWTZIZCUKHLGJW-UHFFFAOYSA-N
Target: HSP90 (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8IL32
Assay: Binding affinity to N-terminal FLAG-tagged Plasmodium falciparum recombinant HSP90 (1 to 223) expressed in Escherichia coli BL21(DE3) by microscale thermophoresis assay
Measurement: Kd = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 458.6, ALogP 5, HBA 7, HBD 2, PSA 94.48, QED 0.34
Compound (SMILES): C[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C1CCCC1
InChIKey: QCMLFWWQGKFXQS-NOOLENRPSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 576.76, ALogP 0.24, HBA 6, HBD 6, PSA 156.86, QED 0.12
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@H](CO)C(N)=O)C2CCCC2)cc1
InChIKey: OBCOUQWKBGJPFI-UWFZMRQDSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1780 nM (pChEMBL 5.75)
Descriptors: MW 780.94, ALogP 0.32, HBA 9, HBD 7, PSA 235.12, QED 0.05
Compound (SMILES): COC(=O)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)NC(CO)CO)C2CCCC2)cc1
InChIKey: RVSBUVWESBGOMR-OPPLUPLLSA-O
Target: Chromobox protein homolog 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC52
Assay: Binding affinity to CBX8 (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 767.95, ALogP 0.82, HBA 9, HBD 7, PSA 212.26, QED 0.05
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: SVWSKJCJNAIKNH-MJZUAXFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat apelin receptor expressed in CHO cell membranes coexpressing EGFP assessed as inhibition of forskolin-induced cAMP production after 30 mins by fluorescence analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 2138.59
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc4csc(=N)n4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CCN(C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: FIPCFBQOWIGQCK-CFXCWSAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Agonist activity at rat apelin receptor expressed in CHO cell membranes coexpressing EGFP assessed as inhibition of forskolin-induced cAMP production after 30 mins by fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 1179.53
Compound (SMILES): CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)cc2S(=O)(=O)[O-])cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C([O-])C(F)(F)F
InChIKey: XXAJFHKETAFVCS-GPPUWUEZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]-angiotensin 2 from human angiotensin 2 type-1 receptor expressed in CHO cell membranes after 1 hr by gamma counting analysis
Measurement: Ki = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 1165.54