lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: ZCLCUGHPNSTPGZ-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Compound was evaluated for the binding affinity against CCK A receptor in pancreatic acinar cell
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 429.56, ALogP 4.34, HBA 3, HBD 3, PSA 102.5, QED 0.39
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)S(=O)(=O)CC(O)C2
InChIKey: APTGDJCKNMNFID-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 283.35, ALogP -0.91, HBA 6, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)[S+]([O-])CCC2O
InChIKey: DWEPFAMAQPVFBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 267.35, ALogP -0.06, HBA 5, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C#N
InChIKey: FJUQPIPEPXJSEA-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 391.47, ALogP 2.75, HBA 6, HBD 3, PSA 136.97, QED 0.52
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]nc2cccc(F)c12
InChIKey: QOQQQBGTNLEWNP-INIZCTEOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 434.51, ALogP 4.18, HBA 5, HBD 3, PSA 113.18, QED 0.49
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C(=O)OCC
InChIKey: WJDGWVSEUIRGAL-HNNXBMFYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 438.53, ALogP 3.06, HBA 7, HBD 3, PSA 139.48, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-MRXNPFEDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5n(C)c4c21)C(=O)NC3
InChIKey: HACWJRNIFJVYCL-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 410.52, ALogP 4.63, HBA 4, HBD 1, PSA 42.2, QED 0.47
Compound (SMILES): CCNC(=O)OCCCc1c[nH]cn1
InChIKey: NTTVNJUCWVHSKS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 316 nM (pChEMBL 6.5)
Descriptors: MW 197.24, ALogP 1.09, HBA 3, HBD 2, PSA 67.01, QED 0.69
Compound (SMILES): CCCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: DLHLNQHTGXZBBC-GYDOPSIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1-c1ccccc1
InChIKey: GCECVVNNQAGVDQ-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 442.56, ALogP 4.55, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): CC[C@H](C)N(C[C@H](O)[C@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-FEHORTKBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc(-c2ccccc2)[nH]n1
InChIKey: DCSWPRCIUSJRHW-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 442.56, ALogP 4.55, HBA 5, HBD 3, PSA 113.18, QED 0.44
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)CC(O)CS2(=O)=O
InChIKey: ZGRYQDHDZGJMNF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 283.35, ALogP -0.91, HBA 6, HBD 2, PSA 114.53, QED 0.69
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CC[S+]2[O-]
InChIKey: XEROSHXMTSNDBW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 267.35, ALogP -0.06, HBA 5, HBD 2, PSA 103.45, QED 0.7
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccn1
InChIKey: DZAJUMUURWTCSD-KRWDZBQOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 443.55, ALogP 3.74, HBA 7, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccncc1
InChIKey: LTDNMCUFDBNGQS-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.55, ALogP 3.74, HBA 7, HBD 2, PSA 115.21, QED 0.51
Compound (SMILES): CCCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: DLHLNQHTGXZBBC-SNXORLAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 267.37, ALogP 3.04, HBA 3, HBD 2, PSA 67.01, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1
InChIKey: HXFUJOKOASMZRU-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 442.56, ALogP 4.35, HBA 6, HBD 2, PSA 102.32, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc(C)[nH]n1
InChIKey: VIFOYOOWJOFKQM-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 380.49, ALogP 3.19, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): CC[C@@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-ACZWYYKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)OCC)NC(=O)Nc1ccc(Cl)cc1
InChIKey: SVSAJVRNZAELLC-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 468.04, ALogP 5.38, HBA 4, HBD 2, PSA 87.74, QED 0.27
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCN(C)Cc2ccccc2OC)C1
InChIKey: VRMFBPOHKMSMRD-OCZFFWILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 718.38, ALogP 8.14, HBA 5, HBD 1, PSA 85.43, QED 0.13
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H]1CCN(C(=O)N(c2ccccc2)c2cccc(Cl)c2)[C@H](C(=O)NCCN(CC(N)=O)Cc2ccccc2OC)C1
InChIKey: UFSLDNNKWKEDNS-OCZFFWILSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]-substance P binding to human neurokinin-1 (hNK-1) receptor in CHO cells
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 761.41, ALogP 7, HBA 6, HBD 2, PSA 128.52, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccn(C)n1
InChIKey: QTDIMHOBCIUGOA-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 380.49, ALogP 2.89, HBA 6, HBD 2, PSA 102.32, QED 0.61
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-FQEVSTJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): CCCN(CCC)C(=O)[C@H](CCC(=O)O)NC(=O)c1cc2ccccc2[nH]1
InChIKey: XKEPEJGXYZMKLY-INIZCTEOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 373.45, ALogP 2.78, HBA 3, HBD 3, PSA 102.5, QED 0.6
Compound (SMILES): O=C(O)[C@@H]1CSC(c2ccccc2)N1
InChIKey: AZDYQBFYMBALBY-IENPIDJESA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of influenza A virus neuraminidase assessed as cleavage of MUNANA substrate by fluorescence assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 209.27, ALogP 1.47, HBA 3, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): CN(C)CCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3
InChIKey: GFPMZWGDMXJVLR-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.49, ALogP 4.62, HBA 3, HBD 2, PSA 53.06, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c1c3c(c4c5cc(OC)ccc5n(CCC#N)c4c1n2C)CNC3=O
InChIKey: FZZDUVAXHUWJEJ-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 438.49, ALogP 4.61, HBA 6, HBD 1, PSA 81.21, QED 0.44
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C
InChIKey: WVLILWRHPIPBFE-AWEZNQCLSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 380.49, ALogP 3.19, HBA 5, HBD 3, PSA 113.18, QED 0.54
Compound (SMILES): Cc1ccc(C[C@@H]2[C@H](O)[C@@H](O)[C@@H](Cc3ccc(C)cc3)N(Cc3ccc4[nH]nc(N)c4c3)C(=O)N2Cc2ccccc2)cc1
InChIKey: TYXASLSBMBZTJR-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity against HIV-Protease was determined
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 589.74, ALogP 5.14, HBA 5, HBD 4, PSA 118.71, QED 0.2
Compound (SMILES): C1COCCOCCOCCOCCOCCO1
InChIKey: XEZNGIUYQVAUSS-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of ANS binding to TTR V30M mutant (unknown origin) expressed in Escherichia coli assessed as BC50 for ANS binding to TTR at 100 mM in presence of 150 mM Na+ by fluorescence-based assay (Rvb = 3 uM)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 264.32, ALogP 0.1, HBA 6, HBD 0, PSA 55.38, QED 0.62
Compound (SMILES): CC[C@H](C)N(C[C@@H](O)[C@@H]1CCC(=O)N1Cc1ccccc1Cl)[C@@H](C)CC
InChIKey: YNGZJSALRCLELM-CPLUKWAASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]dihydromorphine (1 nM) binding to mu opioid receptor of rat brain homogenate
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 380.96, ALogP 4.09, HBA 3, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): Cc1nc(C)c(CCC2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)n1
InChIKey: ITYLRAWIKSIRJL-AAFJCEBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 344.39, ALogP 2.9, HBA 5, HBD 1, PSA 72.31, QED 0.86
Compound (SMILES): CC(C)c1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CCC1C[C@@H](O)CC(=O)O1
InChIKey: QVBVQHTXLPNXEY-ZMFCMNQTSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 433.52, ALogP 5.68, HBA 4, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CCc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)c1CCC1C[C@@H](O)CC(=O)O1
InChIKey: PNHBRYIAJCYNDA-VQCQRNETSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: In vitro inhibition of rat liver HMG-CoA reductase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 419.5, ALogP 5.12, HBA 4, HBD 1, PSA 59.42, QED 0.56
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)N1CCCC1)NC(=O)Nc1cccc(OC)c1
InChIKey: DTSANQSRTBGPPK-XMMPIXPASA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 488.67, ALogP 4.8, HBA 4, HBD 2, PSA 90.98, QED 0.35
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1C1CCCCC1
InChIKey: LZWUQKXHVUHBBN-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 448.61, ALogP 4.86, HBA 6, HBD 2, PSA 102.32, QED 0.47
Compound (SMILES): C=CC(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIKey: FYXRGLSUYBQDPY-IWGRKNQJSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine chloride as substrate incubated for 15 mins prior to substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 22060 nM (pChEMBL 4.659999847412109)
Descriptors: MW 329.4, ALogP 3.75, HBA 2, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCCN)c4c21)CNC3=O
InChIKey: YDMFMASUROFRIE-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00516
Assay: Tested for inhibition of cGMP-dependent protein kinase from bovine lung
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.47, ALogP 4.03, HBA 4, HBD 2, PSA 64.98, QED 0.49
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5OC(=O)OCc3ccccc3)[C@]21O
InChIKey: OYMOGPHNTUCMDP-YOAMEBKGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 574.54, ALogP -0.04, HBA 13, HBD 3, PSA 184.35, QED 0.32
Compound (SMILES): Nc1n[nH]c(N2CCN(Cc3ccccc3)CC2)n1
InChIKey: VWKYWZGILRQBCP-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 258.33, ALogP 0.71, HBA 5, HBD 2, PSA 74.07, QED 0.85
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1cccc(OC)c1
InChIKey: WCLONOKYROXQCI-HXUWFJFHSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 435.57, ALogP 4.26, HBA 4, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCCC2=O
InChIKey: WKLCYOHFTPREOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 249.34, ALogP 1.07, HBA 5, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(=O)CCS2(=O)=O
InChIKey: HYVMOJOTZLNZPF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 281.34, ALogP -0.24, HBA 6, HBD 1, PSA 111.37, QED 0.76
Compound (SMILES): CCCC[C@@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: MPUJMVALAHQETE-KGLGULAYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CC1(C)CC1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: JHLKLBNQQLKWOW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 426.51, ALogP 4.17, HBA 5, HBD 0, PSA 69.03, QED 0.61
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](O)C34C(C(C)(C)C)[C@H]5N=[N+]=[N-])[C@]21O
InChIKey: GLXZEIIDXFBXMR-YVGQXPFBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465.42, ALogP -1.08, HBA 11, HBD 3, PSA 197.58, QED 0.14
Compound (SMILES): CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)Nc1ccc(Cl)cc1
InChIKey: GFMBISIECXFEJK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 439.98, ALogP 4.9, HBA 3, HBD 3, PSA 98.74, QED 0.36
Compound (SMILES): C[C@H]1C[C@@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-WMLDXEAASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CCCCCc1cc(O)cc(O)c1
InChIKey: IRMPFYJSHJGOPE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 level using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 13630 nM (pChEMBL 4.869999885559082)
Descriptors: MW 180.25, ALogP 2.83, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: MPUJMVALAHQETE-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): CCC(C)[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)NCc1cccs1
InChIKey: SWZJKCMMNAVMHD-WMCAAGNKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 396.55, ALogP 3.75, HBA 5, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)C(O)CCS2
InChIKey: UGQVTTBSGZLNIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibition against purified human erythrocyte carbonic anhydrase II was determined (acetozolamide used as control.)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 251.35, ALogP 0.92, HBA 5, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): CC[C@H](C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: QRQYCYDIULIUKB-PBBCPHEYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC1CCN(CC2Cc3ccccc3C2=O)CC1
InChIKey: FBFCEJZVMXVAGL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 243.35, ALogP 2.77, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): CN1CCC(CCCC2Cc3ccccc3C2=O)CC1
InChIKey: HTZSGCWCLYKYAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 271.4, ALogP 3.55, HBA 2, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): CN1CCC(CC2=Cc3ccccc3C2)CC1
InChIKey: LHRNGCMLMUPFHM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 227.35, ALogP 3.36, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2Oc2ccc(F)cc2)cc1
InChIKey: HDQQMCAWIOCJQX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 450.49, ALogP 4.29, HBA 6, HBD 0, PSA 78.26, QED 0.44
Compound (SMILES): C[C@@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-PBHICJAKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): O=C(O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1
InChIKey: OKFKXUMMUSRABT-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 453.58, ALogP 4.63, HBA 3, HBD 3, PSA 102.5, QED 0.54
Compound (SMILES): CC1(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)CC1
InChIKey: YOZCXTOUYGNYMT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.49, ALogP 3.92, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CC(C)C(OC(=O)N[C@@H](CC1CCCCC1)C(=O)C(=O)NCc1cccs1)C(C)C
InChIKey: OYZIOIXOBKMGNB-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 436.62, ALogP 4.68, HBA 5, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCCC[C@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: MPUJMVALAHQETE-WRYMNLRPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 253.35, ALogP 2.65, HBA 3, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): O=C(CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N(C1CCCCC1)C1CCCCC1)OCc1ccccc1
InChIKey: PTDFHLSKIRCZAD-LJAQVGFWSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]- CCK-33 to rat pancreas
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 543.71, ALogP 6.28, HBA 4, HBD 2, PSA 91.5, QED 0.29
Compound (SMILES): C[C@H]1C[C@H]1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: QIJCIOJDEAVNCZ-YOEHRIQHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 412.49, ALogP 3.78, HBA 5, HBD 0, PSA 69.03, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(O)(CC(=O)O)CC(=O)O
InChIKey: WDULOWKEKKMRTQ-UHFFFAOYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase from rat liver
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 330.47, ALogP 4.37, HBA 3, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Nc1nc(N)c2c(Sc3ccc4ccccc4c3)cccc2n1
InChIKey: CSOAIBBEWKSODU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase of rat liver
Measurement: IC50 = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 318.41, ALogP 4.1, HBA 5, HBD 2, PSA 77.82, QED 0.58
Compound (SMILES): CC1CCN(C(=O)c2ccccc2)CC1
InChIKey: BAXKIBHBAJDALN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 203.29, ALogP 2.56, HBA 1, HBD 0, PSA 20.31, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(C)CC1
InChIKey: YNIWJICOZIEUOZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 203.33, ALogP 3.23, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CC1CCN(Cc2ccccc2)CC1
InChIKey: PWZKIZAHIAGUMK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 189.3, ALogP 2.92, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1
InChIKey: OMPBSOCJDMTCKX-FRKPEAEDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase activity
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 269.39, ALogP 3.47, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): CCC(C)CNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: QRQYCYDIULIUKB-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC(=O)O[C@@H]1C(C(C)(C)C)C23C(OC(=O)[C@@H]2O)OC24C(=O)OC1C32[C@@H](O)C1OC(=O)[C@@H](C)[C@@]14O
InChIKey: PTVXMWRAVPFHBG-QQPHTRQTSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 7840 nM (pChEMBL 5.110000133514404)
Descriptors: MW 482.44, ALogP -1.83, HBA 12, HBD 3, PSA 175.12, QED 0.28
Compound (SMILES): Cc1ccccc1Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: WNCYUQUVRZHMFF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 430.53, ALogP 4.34, HBA 5, HBD 0, PSA 69.03, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1cc[nH]n1
InChIKey: HFIFVZJSVOBZSV-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 366.46, ALogP 2.88, HBA 5, HBD 3, PSA 113.18, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccon1
InChIKey: YDGSVSJAPWNYLT-ZDUSSCGKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Concentration required to inhibit 50% of cysteine protease cathepsin K of human
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 367.45, ALogP 3.15, HBA 6, HBD 2, PSA 110.53, QED 0.61
Compound (SMILES): CC(C1CC1)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(F)cc2)c1=O
InChIKey: VYZKNVAXMQPLHY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 412.49, ALogP 4.09, HBA 5, HBD 0, PSA 69.03, QED 0.63
Compound (SMILES): C[C@H]1C(Cn2ncc(-c3ccc(S(C)(=O)=O)cc3)c(-c3ccc(F)cc3)c2=O)[C@@H]1C
InChIKey: HUPDAGNLIGTVIB-HUUCEWRRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.51, ALogP 4.02, HBA 5, HBD 0, PSA 69.03, QED 0.62
Compound (SMILES): COc1cc2c3c(c1)Oc1ccccc1CC3N(C)CC2
InChIKey: HRTZYXZOCORGOL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 281.36, ALogP 3.57, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CCN1CCc2cc(OC)cc3c2C1Cc1ccccc1O3
InChIKey: GLJAYJNZUWWZNL-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.96, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CCCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAVZPHXMOSLALD-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 4.05, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CN(C)c1ccc(CC(CS)C(=O)NCCS(=O)(=O)[O-])cc1.[Na+]
InChIKey: UCUROEJTKFABSL-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 346.47, ALogP 0.85, HBA 5, HBD 3, PSA 86.71, QED 0.48
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccc(C(F)(F)F)cc1.[Na+]
InChIKey: KSPRIZALXGVJOJ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 419.45, ALogP 3.68, HBA 4, HBD 3, PSA 83.47, QED 0.49
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1ccc(F)cc1.[Na+]
InChIKey: YPIPGGPJYQIIMA-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.44, ALogP 2.8, HBA 4, HBD 3, PSA 83.47, QED 0.54
Compound (SMILES): CCCC(C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: PMYHTAALPQZLPL-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 239.32, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.72
Compound (SMILES): CC[C@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: RLJSDKBGJFDFJA-AFIAKLHKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC[C@@H](C)NC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: RLJSDKBGJFDFJA-OIJPFUDISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 225.29, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): C[C@@H]1C(=O)OC2[C@H](O)C34C5OC(=O)C3(OC3OC(=O)[C@H](OCc6ccccc6)C34C(C(C)(C)C)[C@H]5O)[C@]21O
InChIKey: YPOMAFCMSAKBRX-HMWBYDIESA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Displacement of [3H]-WEB 2086 from Platelet activating factor receptor (guinea pig) transgenic mouse muscle membrane
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 530.53, ALogP -0.17, HBA 11, HBD 3, PSA 158.05, QED 0.35
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(Br)c1
InChIKey: WSAFEXDWHKVCHC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma-1 receptor in guinea pig brain
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 344.25, ALogP 2.71, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3ccccc3)c(=O)c2-c2ccccc2)cc1
InChIKey: DLKXEUZPQFMNLH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.5, ALogP 4.03, HBA 5, HBD 0, PSA 69.03, QED 0.49
Compound (SMILES): CC(C)(C)n1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccccc2)c1=O
InChIKey: ZUQFJMIWJIBLTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 382.49, ALogP 3.74, HBA 5, HBD 0, PSA 69.03, QED 0.69
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)N1C(C(=O)N(C)Cc2ccccc2)CC2CCCCC21)C(C)O
InChIKey: UKLJHVZDGRSRNQ-PUYAWPFOSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1 was determined in the guinea pig ileum (GPI) longitudinal smooth muscle preparation
Measurement: Kd = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 643.79, ALogP 3.03, HBA 7, HBD 3, PSA 141.05, QED 0.31
Compound (SMILES): CC(=O)NC(C(=O)N[C@H](Cc1cc2ccccc2n1C(C)=O)C(=O)NC(Cc1ccccc1)C(=O)N(C)Cc1ccccc1)C(C)O
InChIKey: POEPROHXWZELFO-XNWJXSQGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1 was determined in the guinea pig ileum (GPI) longitudinal smooth muscle preparation
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 639.75, ALogP 2.6, HBA 7, HBD 4, PSA 149.84, QED 0.18
Compound (SMILES): CC(=O)OCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: FQFQVINPQPAWNY-ROHNOIKCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 563.69, ALogP 1.81, HBA 7, HBD 5, PSA 171.13, QED 0.17
Compound (SMILES): CCN1CCc2cc(O)cc3c2C1Cc1ccccc1O3
InChIKey: KAUFSVBKTMJNMB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 281.36, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2C1Cc1ccccc1O3
InChIKey: VBCXNXPMHJAVIC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CSCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: ODQQTJFTUYAEFO-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 257.36, ALogP 1.82, HBA 4, HBD 2, PSA 67.01, QED 0.7
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CS(=O)(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: GBGJXLDLMSULMS-UHFFFAOYSA-N
Target: Folylpolyglutamate synthase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q05932
Assay: Compound was evaluated for the binding affinity to mouse liver folyl polyglutamate synthetase.
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 462.45, ALogP -0.73, HBA 11, HBD 6, PSA 236.4, QED 0.23
Compound (SMILES): CN(C)c1ccc(CC(CS)C(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIKey: HRPMVHNOHMKHBK-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.52, ALogP 2.73, HBA 5, HBD 3, PSA 86.71, QED 0.5
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])C(CS)Cc1ccc(F)cc1.[Na+]
InChIKey: WHDUIVMPWHAOHU-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 321.39, ALogP 0.92, HBA 4, HBD 3, PSA 83.47, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CC1c3c(cccc3O2)CCN1C
InChIKey: NJOWQKJICXXAMR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 281.36, ALogP 3.57, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): COCCCNC(=O)OCCCc1c[nH]cn1.O=C(O)/C=C/C(=O)O
InChIKey: BQIVVVLUWMLUAO-WLHGVMLRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Effect at histamine H3 receptors (in vitro) on synaptosomes of rat cerebral cortex assayed by functional H3-receptor assay.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 241.29, ALogP 1.1, HBA 4, HBD 2, PSA 76.24, QED 0.67
Compound (SMILES): Cc1ccc(CC(CS)C(=O)Nc2cccc(S(=O)(=O)[O-])c2)cc1.[Na+]
InChIKey: KAEQOOKGJUGKMZ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 365.48, ALogP 2.97, HBA 4, HBD 3, PSA 83.47, QED 0.54
Compound (SMILES): CC(C)CC(CS)C(=O)Nc1ccc(S(=O)(=O)[O-])cc1.[Na+]
InChIKey: ZGXBLTPLEZXOCZ-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 317.43, ALogP 2.46, HBA 4, HBD 3, PSA 83.47, QED 0.56
Compound (SMILES): C=CCc1cc(CC(=O)OCC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: FDLZKAPZVFQDSR-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 353.46, ALogP 2.33, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1cccc2ccccc12.[Na+]
InChIKey: SULAZDSOTVHHKH-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 401.51, ALogP 3.81, HBA 4, HBD 3, PSA 83.47, QED 0.43
Compound (SMILES): C=CCc1cc(CCCC(=O)OC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: HHTIXSHHLJGQCQ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for its inhibitory activity against rat microsomal quinuclidine squalene synthase (SQS)
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): CCC[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C[C@H](NC(=O)CC(C)C)C(=O)O)C(=O)NCC(C)C
InChIKey: KWRXVLZWXUNSLX-SBFWRKJZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Tested for inhibition of Beta-secretase 1 (BACE 1) expressed in insect cell using baculovirus
Measurement: Ki = 69500 nM (pChEMBL 4.159999847412109)
Descriptors: MW 519.68, ALogP 2.66, HBA 5, HBD 5, PSA 144.83, QED 0.21
Compound (SMILES): CCCN1CCc2c(Br)ccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: BSWKXFMIYCXSMR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 388.31, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(Cc3nccs3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: HUQIOADISQYXAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 441.51, ALogP 3.62, HBA 7, HBD 0, PSA 81.92, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnn(CC3CCCCC3)c(=O)c2-c2ccc(F)cc2)cc1
InChIKey: VSFNTSQLLVIKMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against prostaglandin G/H synthase 2 stably transfected in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 440.54, ALogP 4.7, HBA 5, HBD 0, PSA 69.03, QED 0.58
Compound (SMILES): CCCCCCC(C(C)O)n1cnc2c1NCN=C2CO
InChIKey: FXCBXUSQGLTVFY-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Ability to inhibit calf intestinal adenosine deaminase (ADA); No data
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 294.4, ALogP 1.94, HBA 6, HBD 3, PSA 82.67, QED 0.64
Compound (SMILES): CCCN1CCc2cccc3c2C1Cc1cc(OC)ccc1O3
InChIKey: LJKQCNMRYOFRFG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding Affinity was determined against Dopamine receptor D1 in rat striatal membranes using [3H]- SCH 23390 radioligand.
Measurement: Ki = 3890.45 nM (pChEMBL 5.409999847412109)
Descriptors: MW 309.41, ALogP 4.35, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CC(C)CC(CS)C(=O)Nc1cccc(S(=O)(=O)[O-])c1.[Na+]
InChIKey: DYBAXXZRFYKCFP-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 317.43, ALogP 2.46, HBA 4, HBD 3, PSA 83.47, QED 0.56
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)[O-])cc1)C(CS)Cc1noc2ccccc12.[Na+]
InChIKey: JJSVIRASRVVKDC-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 392.46, ALogP 2.8, HBA 6, HBD 3, PSA 109.5, QED 0.44
Compound (SMILES): O=C(NCCS(=O)(=O)[O-])C(CS)Cc1cccc2ccccc12.[Na+]
InChIKey: JEOSLWDBSFPEAL-UHFFFAOYSA-M
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against enkephalinase enzyme from rat.
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 353.47, ALogP 1.93, HBA 4, HBD 3, PSA 83.47, QED 0.52