lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): c1ccc([C@@H]2C[C@@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-QWRGUYRKSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Predicted affinity for imidazoline receptor I2 by three field CoMFA model
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): c1ccc([C@H]2C[C@H]2C2=NCCN2)cc1
InChIKey: FVWFMHXOBWAETG-GHMZBOCLSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Predicted affinity for imidazoline receptor I2 by three field CoMFA model
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 186.26, ALogP 1.79, HBA 2, HBD 1, PSA 24.39, QED 0.75
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-FZZIBODNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCc1ccccc1
InChIKey: FEIUXVBTPHDNEO-PUZWTLIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.52, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): CC#CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: GIOYNGKQYISMBH-VHSSKADRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: FMTVBXORMSFNHS-KYNGSXCRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 287.45, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C/C=C/Cl
InChIKey: VMYJIECAXKQMIN-OQDBKBFPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 291.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C/C=C\CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: DMVBCWCCOCROTG-SCXQAUTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CCCCCc1ccccc1
InChIKey: IJEJDENYUZSCNV-BTZRARBUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 363.55, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-VQISRLSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2
InChIKey: DXESFJJJWBHLJX-BIGNPOOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 217.31, ALogP 2.2, HBA 2, HBD 2, PSA 32.26, QED 0.7
Compound (SMILES): C=C[C@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: UKEVPQXYIJDXEL-UHIXZJCNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=C[C@@H](C)N1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: UKEVPQXYIJDXEL-OBQMCUGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C/C=C/CN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: DMVBCWCCOCROTG-RXRRZWJESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C/C=C/CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: DMVBCWCCOCROTG-OOWGWZGPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 5620 nM (pChEMBL 5.25)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCc1ccccc1
InChIKey: FEIUXVBTPHDNEO-GLYQVZKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 349.52, ALogP 4.94, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCCc1ccccc1
InChIKey: IJEJDENYUZSCNV-OWAUWMPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.55, ALogP 5.33, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: FMTVBXORMSFNHS-MDASCCDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 287.45, ALogP 3.96, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C
InChIKey: YGSVZRIZCHZUHB-WKPIXPDZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 231.34, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(C)CCN2C/C=C/Cl
InChIKey: VMYJIECAXKQMIN-YGDWBIGUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 291.82, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C=C[C@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: UKEVPQXYIJDXEL-RUZGCFLTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C=C[C@@H](C)N1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: UKEVPQXYIJDXEL-COCCGSRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): C/C=C\CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: DMVBCWCCOCROTG-QAOVOQJLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.4, ALogP 3.49, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): CC#CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: GIOYNGKQYISMBH-JEBQAFNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 2.94, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)c1cc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)n1.[Na+]
InChIKey: QSBNHDKUOUVPNF-OSWQSNKQSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 415.51, ALogP 4.73, HBA 4, HBD 3, PSA 90.65, QED 0.55
Compound (SMILES): CC(C)c1nc(C(C)(C)C)cc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: UXSWIBHKASKNFS-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 429.53, ALogP 4.91, HBA 4, HBD 3, PSA 90.65, QED 0.55
Compound (SMILES): COc1cc(C[C@@H](C)N)cc(OC)c1
InChIKey: PDCLPGSYMZLLDX-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from NIH3T3 cells stably expressing rat 5-hydroxytryptamine 2A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): O=C([O-])C[C@H](O)C[C@H](O)/C=C/c1c(Cl)cc(Cl)cc1-c1ccc(F)cc1.[Na+]
InChIKey: YNSCOIWHLKTBIE-IYUPQLJSSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 399.25, ALogP 4.4, HBA 3, HBD 3, PSA 77.76, QED 0.65
Compound (SMILES): CC(C)c1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: HDWLTLFPXAQSHX-AJOFXCDPSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 449.52, ALogP 5.28, HBA 4, HBD 3, PSA 90.65, QED 0.41
Compound (SMILES): Cc1cc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: YNQVGZUDNRAWKS-JUGDMTMFSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of solubilized HMG-CoA reductase in rat liver.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 421.47, ALogP 4.46, HBA 4, HBD 3, PSA 90.65, QED 0.5
Compound (SMILES): CCCCC1(CCCC)N[C@H](c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: XBVCBXJDBCWWOO-LJAQVGFWSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 502.71, ALogP 8.69, HBA 2, HBD 3, PSA 56.5, QED 0.19
Compound (SMILES): CCCCCCC1(CCCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: RNFAGEHOUTWLCQ-NDEPHWFRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.72, ALogP 8.58, HBA 2, HBD 3, PSA 56.5, QED 0.18
Compound (SMILES): CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DGSMSHNIDMODOQ-SANMLTNESA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 454.66, ALogP 7.8, HBA 2, HBD 3, PSA 56.5, QED 0.21
Compound (SMILES): CCC1(CC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: DXRCEZLHQFJEED-FQEVSTJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.5, ALogP 5.46, HBA 2, HBD 3, PSA 56.5, QED 0.45
Compound (SMILES): CCCCCC1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: IPCFJCFLTMBTHE-KEKNWZKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 384.53, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.35
Compound (SMILES): COc1ccc(C2N[C@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: ITLDIACTCBIPIB-LFQPHHBNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 420.52, ALogP 5.54, HBA 3, HBD 3, PSA 65.73, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@@H]3Cc4c([nH]c5ccccc45)C4(Cc5ccccc5C4)N3)n2)cc1
InChIKey: CCNRQAJHYLJWSR-DEOSSOPVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.53, ALogP 5.44, HBA 2, HBD 3, PSA 56.5, QED 0.36
Compound (SMILES): c1ccc(-c2c[nH]c([C@@H]3Cc4c([nH]c5ccccc45)C(c4ccncc4)N3)n2)cc1
InChIKey: MUTDMJWUAKSDSX-BBQAJUCSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 391.48, ALogP 4.93, HBA 3, HBD 3, PSA 69.39, QED 0.41
Compound (SMILES): CC1(C2CCCCC2)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: VOSXUKXXGOUBDV-DCCUJTHKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 410.57, ALogP 6.24, HBA 2, HBD 3, PSA 56.5, QED 0.37
Compound (SMILES): CN(C)c1ccc(C2N[C@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)cc1
InChIKey: CFPAEAOCFWPJMN-QSAPEBAKSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 433.56, ALogP 5.6, HBA 3, HBD 3, PSA 59.74, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccccc1C1N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: ZDLSKZKPNCDHHD-XEGCMXMBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.49, ALogP 5.44, HBA 4, HBD 3, PSA 99.64, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
InChIKey: JWWUDNFHBYGDPE-ROHNOIKCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 512.65, ALogP 3.96, HBA 5, HBD 4, PSA 124.96, QED 0.34
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)c1ccccc1
InChIKey: XFGHFQQIXBYKAU-AIQXTLEGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 532.68, ALogP 4.58, HBA 5, HBD 4, PSA 107.89, QED 0.27
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
InChIKey: UBWLQXFVTNFBFT-RYTSNQFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 546.71, ALogP 4.45, HBA 5, HBD 4, PSA 107.89, QED 0.25
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: LTSQOQCCRLKGRB-XXWKMLLLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 516.68, ALogP 5.61, HBA 4, HBD 3, PSA 87.66, QED 0.31
Compound (SMILES): COC1[C@@H](O)C(OC2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)C7=C[C@H](O)C89C(=O)O[C@@](C)(CCCC(C)C)C8CC[C@@]9(C)C7CCC6C5(C)C)OC[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](OC6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@@H]4O)O[C@@H]3C)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O
InChIKey: QJXYVWRUWRZFBA-MUMMOCLCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CCR5 chemokine receptor (CCR5) expressed in CHO cells
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1427.58
Compound (SMILES): C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)C5=C[C@H](O)C67C(=O)O[C@@](C)(C8CCC(C)(C)O8)[C@@]6(O)CC[C@@]7(C)C5CCC4C3(C)C)OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: NXTLSYMVSDURIH-WYYKWHLKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CCR5 chemokine receptor (CCR5) expressed in CHO cells
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 943.09, ALogP -0.57, HBA 19, HBD 10, PSA 293.21, QED 0.08
Compound (SMILES): O=c1ccn([C@H]2C=C(F)[C@H](CO)O2)c(=O)[nH]1
InChIKey: NAEUPXNMYRYGMX-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.18, ALogP -0.72, HBA 5, HBD 2, PSA 84.32, QED 0.7
Compound (SMILES): Nc1nc(=O)n([C@H]2C=C(F)[C@H](CO)O2)cc1F
InChIKey: ZLPXROLFQUPNHI-NKWVEPMBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 245.19, ALogP -0.29, HBA 6, HBD 2, PSA 90.37, QED 0.75
Compound (SMILES): Nc1ccn([C@H]2C=C(F)[C@H](CO)O2)c(=O)n1
InChIKey: MEVXHGRLPDLNHY-POYBYMJQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Anti-HIV-1 activity determined in human peripheral blood mononuclear PBM cells, expressed as EC50
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 227.19, ALogP -0.43, HBA 6, HBD 2, PSA 90.37, QED 0.71
Compound (SMILES): CCN1[C@@H](c2ccc(-c3cc(S(=O)(=O)CC)ccc3OC)[nH]2)CC[C@H]1c1ccccc1
InChIKey: OVLGSRKGTAEWQF-BJKOFHAPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity, displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 438.59, ALogP 5.38, HBA 4, HBD 1, PSA 62.4, QED 0.54
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: FUMBLBJFVJXVBV-VWMXVWASSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid receptor kappa 1
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 346.52, ALogP 5.36, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-RZAIGCCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity to displace radioligand [3H]DAMGO on Opioid receptor mu 1 in guinea pig membranes.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): C[C@]1(O)CC(=O)O[C@H](/C=C/c2ccc(Cl)cc2Cl)C1
InChIKey: KVMVGKRXAFJMEV-UOLJMSNASA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.17, ALogP 3.46, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): O=C1C[C@H](O)C[C@@H](C=C2c3ccccc3-c3ccccc32)O1
InChIKey: CQRTWQUVDHQCCK-OLZOCXBDSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibitory activity against HMG CoA reductase
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 292.33, ALogP 3.17, HBA 3, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
InChIKey: CMLTYIJXOZVOLL-FHLNUDKKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 30600 nM (pChEMBL 4.510000228881836)
Descriptors: MW 612.82, ALogP 6.09, HBA 5, HBD 3, PSA 94.14, QED 0.27
Compound (SMILES): Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccc(Cl)cc1)O2
InChIKey: NTUSSASAJLMJNB-BFIDETRKSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 641.17, ALogP 3.29, HBA 9, HBD 2, PSA 159.35, QED 0.36
Compound (SMILES): O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl)c1ccc(Cl)c(Cl)c1.O=C(O)C(F)(F)F
InChIKey: WBGQSEWGXNYXGB-DKIIUIKKSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 2896 nM (pChEMBL 5.539999961853027)
Descriptors: MW 573.91, ALogP 4.73, HBA 4, HBD 2, PSA 91.4, QED 0.39
Compound (SMILES): C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2cccc3ccccc23)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
InChIKey: MDXCNNUEDCXFGI-QLPOITFWSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. SA5-Pax8: Cytotoxicity IOSE-T80 Measured in Cell-Based System Using Plate Reader - 7054-07_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 < 260 nM (pChEMBL 6.585000038146973)
Descriptors: MW 716.9, ALogP 6.6, HBA 7, HBD 3, PSA 137.51, QED 0.19
Compound (SMILES): Fc1ccc(CN2CCN(c3ncc(Cc4ccccc4)cn3)CC2)c(Cl)c1
InChIKey: XEDSSSZOTSUILN-UHFFFAOYSA-N
Target: COUP transcription factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24468
Assay: PubChem BioAssay. Luminescence-based cell-based high throughput dose response assay to identify inhibitors of COUP-TFII (NR2F2).   (Class of assay: confirmatory) 
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 396.9, ALogP 4.18, HBA 4, HBD 0, PSA 32.26, QED 0.65
Compound (SMILES): C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)S(=O)(=O)c1cccc(Cl)c1
InChIKey: LFAAAGOOMGHFSS-DVHCVUMVSA-N
Target: Scavenger receptor class B member 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61009
Assay: PubChem BioAssay. HTS using DiI-HDL to assay lipid transfer in ldlA[SR-BI] cells Measured in Cell-Based System Using Plate Reader - 2085-01_Inhibitor_Dose_DryPowder_Activity_Set10. (Class of assay: confirmatory) 
Measurement: AC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 592.16, ALogP 4.4, HBA 6, HBD 2, PSA 116.25, QED 0.47
Compound (SMILES): O=C(NCCc1ccccc1)c1nc(C(F)(F)F)[nH]c1-c1ccccc1
InChIKey: LHADROPQPDBPOV-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: PubChem BioAssay. Fluorescence-based cell-based high throughput dose response assay to identify agonists of the human trace amine associated receptor 1 (TAAR1). (Class of assay: confirmatory) 
Measurement: EC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 359.35, ALogP 4.07, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: ZQZLNUMNWMAXIZ-KTOYNHEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Tested for binding affinity by [3H]diprenorphine displacement for Opioid receptor mu 1 was carried on crude membrane fractions obtained from the whole rat brain minus cerebellum..
Measurement: Ki > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=S(=O)([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1.[Na+]
InChIKey: JYEFPEJJPNYEHO-KHXPSBENSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]PIA binding to rat cortical adenosine A1 receptor
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 423.41, ALogP -0.57, HBA 11, HBD 5, PSA 179.92, QED 0.33
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-DJPPPKSRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1038.22
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H]([C@@H](C)c2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: MCTYNMAXUZDSBU-FWJGWMRVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: The concentration that inhibits 50% specific binding was determined against the Melanocortin 1 receptor
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 1038.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: HLGLOFWWPYOSAE-SSNHPIBPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human Opioid receptor delta 1 on NxG108CC15 (human neuroglioblastoma) cell membranes by [3H]DPDPE displacement.
Measurement: Ki = 7.83 nM (pChEMBL 8.109999656677246)
Descriptors: MW 633.75, ALogP 2.16, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): NC(=O)c1csc([C@H]2O[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)n1
InChIKey: INQLNSVYIFCUML-YYKMIFDDSA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Sus scrofa
UniProt: P00336
Assay: In vitro inhibitory activity against pig heart lactate dehydrogenase (LDH)
Measurement: Ki = 25200 nM (pChEMBL 4.599999904632568)
Descriptors: MW 669.46, ALogP -2.3, HBA 19, HBD 8, PSA 327.27, QED 0.1
Compound (SMILES): BP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(SC)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)O
InChIKey: KHMUPMBEWSCYSG-VWJVIAGJSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 549.1
Compound (SMILES): NC(=O)c1ccc[n+]([C@H]2O[C@@H](COP(=O)([O-])OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@H](O)[C@@H]2O)c1
InChIKey: XJLXINKUBYWONI-DQQFMEOOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity was evaluated as inhibition of mutant (C59R + S108N) Plasmodium falciparum DHFR-TS.
Measurement: Ki = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 743.41, ALogP -3.53, HBA 19, HBD 8, PSA 367.62, QED 0.06
Compound (SMILES): CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: VVIHCMASBGERAP-QYVSTXNMSA-N
Target: Ectonucleoside triphosphate diphosphohydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49961
Assay: Inhibition of human CD39 using ATP as substrate preincubated for 3 mins followed by substrate addition and measured after 10 to 15 mins by Cheng-Prusoff analysis
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 595.36, ALogP 0.26, HBA 15, HBD 7, PSA 279.13, QED 0.1
Compound (SMILES): CN(C)[C@]1(c2ccccc2)CC[C@]2(CC1)OCCc1c3cc(F)ccc3[nH]c12
InChIKey: CSMVOZKEWSOFER-RQNOJGIXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [N-allyl-2,3-3H]naloxone from recombinant human mu opioid receptor expressed in CHOK1 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 378.49, ALogP 5.11, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O
InChIKey: ZIAOVIPSKUPPQW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 425.75, ALogP 2.65, HBA 7, HBD 1, PSA 105.7, QED 0.69
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) by radioisotopic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.43, ALogP 3.51, HBA 5, HBD 1, PSA 86.69, QED 0.6
Compound (SMILES): O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-]
InChIKey: LOVMMUBRQUFEAH-UIEAZXIASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 507.62, ALogP 3.77, HBA 8, HBD 3, PSA 139.36, QED 0.09
Compound (SMILES): CN1Cc2cc(-c3ccc(N)nn3)ccc2[C@H](c2ccc3ccccc3c2)C1
InChIKey: VCIBGDSRPUOBOG-QFIPXVFZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin)
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 366.47, ALogP 4.46, HBA 4, HBD 1, PSA 55.04, QED 0.57
Compound (SMILES): CC(C)(O)c1ccccc1-c1ccc2[nH]c(/C=C/c3ccc(C(F)(F)F)cc3)nc2c1
InChIKey: ORDHXXHTBUZRCN-NTEUORMPSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX from human TRPV1 transfected in HEK293 cells after 60 mins by scintillation spectroscopic analysis
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 422.45, ALogP 6.65, HBA 2, HBD 2, PSA 48.91, QED 0.39
Compound (SMILES): O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1
InChIKey: GXALXAKNHIROPE-QAQDUYKDSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2A7
Assay: Inhibition of DGAT1 in mouse C2C12 cells assessed as reduction in intracellular triglyceride production incubated for 2 hrs in presence of BSA-complexed oleate by LC/MS/MS analysis
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 455.48, ALogP 6.65, HBA 4, HBD 2, PSA 75.11, QED 0.44
Compound (SMILES): O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO
InChIKey: QGZYDVAGYRLSKP-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using tripeptide MAZ-1675 as substrate after 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 4.13, HBA 6, HBD 3, PSA 107.45, QED 0.24
Compound (SMILES): C[C@@H]1[C@H](c2ccccc2)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F
InChIKey: DDOOFTLHJSMHLN-ZQHRPCGSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Receptor Functional Assay: Cells were resuspended in DMEM/F12 (Hyclone) supplemented with 1 g/L BSA and 300 μM isobutyl-methylxanthine. Cells were then plated in a 384-well plate (Proxiplate Plus 384; 509052761; Perkin-Elmer) at a density of 2,000 cells/well and incubated with antagonist for 30 min at 37° C. Human α-CGRP was then added to the cells at a final concentration of 1.2 nM and incubated an additional 20 min at 37° C. Following agonist stimulation, the cells were processed for cAMP determination using the two-step procedure according to the manufacturer's recommended protocol (HTRF cAMP dynamic 2 assay kit; 62AM4PEC; Cisbio). Raw data were transformed into concentration of cAMP using a standard curve then dose response curves were plotted and inflection point (IP) values were determined.
Measurement: Ki = 0.067 nM (pChEMBL 10.170000076293945)
Descriptors: MW 549.55, ALogP 3.53, HBA 5, HBD 2, PSA 104.29, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChIKey: GEJDGVNQKABXKG-CFKGEZKQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 418.58, ALogP 3.56, HBA 6, HBD 1, PSA 74.02, QED 0.68
Compound (SMILES): [11CH3]n1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: CRTCCMARDBQOKA-WGSUCOSMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 39.2 nM (pChEMBL 7.409999847412109)
Descriptors: MW 428.53, ALogP 3.58, HBA 5, HBD 2, PSA 57.86, QED 0.66
Compound (SMILES): N#C[C@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1.O=C(O)C(F)(F)F
InChIKey: QYOLOWOVJRCOHW-RCPFAERMSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 326.4, ALogP 1.15, HBA 4, HBD 1, PSA 90.43, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(=O)(=O)O
InChIKey: BSPZFJDYQHDZNR-ASPXRTSYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.56, ALogP 0.54, HBA 7, HBD 5, PSA 171.13, QED 0.28
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1
InChIKey: GIAUJOMDUOPYLU-XFCBJTKFSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Inhibition of human recombinant N-terminal His-tagged XIAP BIR3 domain (252 to 356) using AVPIAQ-K(biotin)-NH2 as substrate after overnight incubation by HTRF assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 525.69, ALogP 1.97, HBA 6, HBD 3, PSA 103.01, QED 0.5
Compound (SMILES): COc1ccc(C2(C)CCSC(N)=N2)cc1
InChIKey: VKHSIJFRPDEMHV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human SH-SY5Y cells expressing wild type betaAPP assessed as reduction in amyloidbeta (1 to 40 residues) level incubated for 24 hrs by HTRF assay
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 236.34, ALogP 2.36, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C
InChIKey: SRARDYUHGVMEQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 356.54, ALogP 4.44, HBA 3, HBD 0, PSA 23.55, QED 0.76
Compound (SMILES): CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12
InChIKey: SEALOBQTUQIVGU-QNIJNHAOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 563.7, ALogP 2.13, HBA 6, HBD 3, PSA 118.21, QED 0.52
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1
InChIKey: JSOSWRYHPGIWGT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from LAL/HA/BR guinea pig brain sigma1 receptor incubated for 90 mins by liquid scintillation counting method
Measurement: IC50 = 1185 nM (pChEMBL 5.929999828338623)
Descriptors: MW 328.48, ALogP 4.16, HBA 3, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): N=C(N)N/N=C/c1ccc(Cl)cc1Cl
InChIKey: WDPPSRUIMSQVFX-YIXHJXPBSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 231.09, ALogP 1.81, HBA 2, HBD 3, PSA 74.26, QED 0.41
Compound (SMILES): CC(C)c1nn(-c2cnccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: TVZACJNNVHKXCP-LFXPJKTASA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.48, ALogP 3.19, HBA 7, HBD 3, PSA 121.36, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2ccccn2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: PIABXITYZIUXBZ-QKPRLWPNSA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.49, ALogP 3.8, HBA 6, HBD 3, PSA 108.47, QED 0.47
Compound (SMILES): CC(C)c1nn(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIKey: ABNXPCBQPDGROH-VRHXWEEISA-M
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Tested in vitro for the inhibition of HMG-CoA reductase from partially purified microsomal preparations.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 438.5, ALogP 4.4, HBA 5, HBD 3, PSA 95.58, QED 0.46
Compound (SMILES): C[C@]12O[C@@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-ATANMQQVSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O[P@](C)(=O)S)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: OPFKWSWJXPDBJS-KTDVSAEISA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Binding affinity against estrone sulfatase in placental preparation
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 364.45, ALogP 5.24, HBA 3, HBD 1, PSA 43.37, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)[C@H](C)O
InChIKey: WPKWXHIWEVDVDI-JJSOOWBRSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Binding affinity to His-tagged STAT3 SH2 domain (unknown origin) using 5-FAM-GpYLPQTV-NH2 as probe assessed as inhibition of protein dimerization by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 873.02, ALogP -2.87, HBA 12, HBD 10, PSA 338.78, QED 0.06
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: JZKPZWKHHIHIIM-KUIIPSLPSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Inhibition of binding to Endothelin B receptor of rat cerebellar membranes.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 938.14, ALogP 4.51, HBA 8, HBD 8, PSA 256.2, QED 0.05
Compound (SMILES): O=C1NCCCCN1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XFBDBFJTEFLACS-FNCVBFRFSA-N
Target: Cytidine deaminase (SINGLE PROTEIN), Homo sapiens
UniProt: P32320
Assay: Cytidine Deaminase Inhibition in human liver
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 246.26, ALogP -1.77, HBA 5, HBD 4, PSA 102.26, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CC(=O)NC[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(N)=O
InChIKey: BLVNYPCNFBTAFL-UTFRMVCXSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Displacement of biotinylated VEGF165 from human recombinant VEGFR1 D1-D3 domain after 3 hrs by chemiluminescence assay
Measurement: IC50 = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 1275.5
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2C[C@@H]1CCCO1
InChIKey: NLKLXMMOJZHSCB-IVJVFBROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 301.43, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): C=CC[C@H]1C(=O)N(S(C)(=O)=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12
InChIKey: NVBQLAIMDONNNW-OWCLPIDISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was tested for inhibition of human neutrophil elastase enzyme with a pre-incubation time of 40 min.
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 378.45, ALogP 1.76, HBA 5, HBD 0, PSA 83.99, QED 0.73
Compound (SMILES): C=CC[C@H]1C(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21
InChIKey: WQCQPTJPTWXLKJ-QLFBSQMISA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was tested for inhibition of Chymotrypsinogen with a pre-incubation time of 15 min.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 2.09, HBA 3, HBD 1, PSA 58.64, QED 0.87
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(CNCc2ccccn2)cc1)c1cccc2ccccc12
InChIKey: UYMDKKVILQGGBT-ZTOMLWHTSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]SDF-1alpha from CXCR4 in human MT4 cells after 2 hrs by scintillation counting analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 551.7, ALogP 3.76, HBA 5, HBD 6, PSA 145.02, QED 0.08
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2
InChIKey: NNTPEWZUKRSTMM-PERKMCGGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of specific [3H]propionyl-CCK-8 binding to rat cerebral cortex membrane Cholecystokinin type B receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)NC[C@H](NC(=O)CCC(=O)O)c1ccccc1)C2.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: CWJXTOIDFOBOKQ-MSTNRKCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type B receptor of rat cerebral cortex homogenates
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 616.76, ALogP 5.25, HBA 5, HBD 5, PSA 149.62, QED 0.19
Compound (SMILES): CC1(C)[C@@H]2CC[C@]1(C)C(=O)C2=O
InChIKey: VNQXSTWCDUXYEZ-LHLIQPBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human butyrylcholinesterase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 166.22, ALogP 1.58, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: VKBTYOLWPAQPQN-RTWAWAEBSA-N
Target: Protein-glutamine gamma-glutamyltransferase K (SINGLE PROTEIN), Homo sapiens
UniProt: P22735
Assay: Inhibition of human recombinant TG1 by fluorescent transamidation assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 439.54, ALogP 2.45, HBA 4, HBD 1, PSA 86.79, QED 0.7