lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCOc1ccc2c(c1)C(=O)c1cc(OCCN)ccc1-2
InChIKey: CRFXBOFAPYXNIY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 298.34, ALogP 1.57, HBA 5, HBD 2, PSA 87.57, QED 0.72
Compound (SMILES): CCNCCOc1ccc2c(c1)C(=O)c1cc(OCCNCC)ccc1-2
InChIKey: SKGBXDYSNPSLFB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 354.45, ALogP 2.87, HBA 5, HBD 2, PSA 59.59, QED 0.55
Compound (SMILES): CC[N+](C)(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCC[N+](C)(CC)CC)ccc1-2
InChIKey: TYEZSLQHQJBOGW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 440.63, ALogP 4.63, HBA 3, HBD 0, PSA 35.53, QED 0.39
Compound (SMILES): CCN(CC)CCCc1ccc2c(c1)C(=O)c1cc(CCCN(CC)CC)ccc1-2
InChIKey: RCRARVRSTZNFFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.61, ALogP 5.45, HBA 3, HBD 0, PSA 23.55, QED 0.4
Compound (SMILES): CCN(CC)CC#Cc1ccc2c(c1)C(=O)c1cc(C#CCN(CC)CC)ccc1-2
InChIKey: SEYBVAXQEGLZJV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 398.55, ALogP 4.28, HBA 3, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): CN(C)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(C)C)ccc1-2
InChIKey: WVGDOXLWDJMWGP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 354.45, ALogP 2.78, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CC(C)N(CCOc1ccc2c(c1)C(=O)c1cc(OCCN(C(C)C)C(C)C)ccc1-2)C(C)C
InChIKey: FBHZHEPMBQXHPM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 466.67, ALogP 5.89, HBA 5, HBD 0, PSA 42.01, QED 0.33
Compound (SMILES): O=C1c2cc(OCCN3CCCC3)ccc2-c2ccc(OCCN3CCCC3)cc21
InChIKey: MGOKYIJIZHLGCV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 406.53, ALogP 3.85, HBA 5, HBD 0, PSA 42.01, QED 0.57
Compound (SMILES): O=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: WECMFRPBWSBCEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 434.58, ALogP 4.63, HBA 5, HBD 0, PSA 42.01, QED 0.52
Compound (SMILES): CN1CCC[C@H]1COc1ccc2c(c1)C(=O)c1cc(OC[C@@H]3CCCN3C)ccc1-2
InChIKey: MPSVSIQCCLCJPT-ROUUACIJSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.53, ALogP 3.84, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CN1CCC[C@@H]1COc1ccc2c(c1)C(=O)c1cc(OC[C@H]3CCCN3C)ccc1-2
InChIKey: MPSVSIQCCLCJPT-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 406.53, ALogP 3.84, HBA 5, HBD 0, PSA 42.01, QED 0.62
Compound (SMILES): CN1CC[C@@H]1COc1ccc2c(c1)C(=O)c1cc(OC[C@H]3CCN3C)ccc1-2
InChIKey: KYXIAASXCBFCEC-HZPDHXFCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 378.47, ALogP 3.06, HBA 5, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): O=C1c2cc(O[C@@H]3CCNC3)ccc2-c2ccc(O[C@@H]3CCNC3)cc21
InChIKey: ISOSQJHRAFCPLJ-HZPDHXFCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 350.42, ALogP 2.38, HBA 5, HBD 2, PSA 59.59, QED 0.76
Compound (SMILES): CN1CC[C@@H](Oc2ccc3c(c2)C(=O)c2cc(O[C@@H]4CCN(C)C4)ccc2-3)C1
InChIKey: QUHMNQWOCWGXSJ-QZTJIDSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 378.47, ALogP 3.06, HBA 5, HBD 0, PSA 42.01, QED 0.7
Compound (SMILES): CN1CCC(Oc2ccc3c(c2)C(=O)c2cc(OC4CCN(C)CC4)ccc2-3)CC1
InChIKey: FJJGGTBKCRIRHH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 406.53, ALogP 3.84, HBA 5, HBD 0, PSA 42.01, QED 0.66
Compound (SMILES): CN1[C@@H]2CC[C@H]1C[C@H](Oc1ccc3c(c1)C(=O)c1cc(O[C@@H]4C[C@H]5CC[C@@H](C4)N5C)ccc1-3)C2
InChIKey: UHLBDJMCZGBQFX-FLTVMOGBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.6, ALogP 4.91, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): O=C1c2cc(O[C@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21
InChIKey: APEMGXJASZBCBS-UIOOFZCWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 430.55, ALogP 3.84, HBA 5, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): O=C1c2cc(O[C@@H]3CN4CCC3CC4)ccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIKey: APEMGXJASZBCBS-CLJLJLNGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.55, ALogP 3.84, HBA 5, HBD 0, PSA 42.01, QED 0.63
Compound (SMILES): CN1CCN(c2ccc3c(c2)C(=O)c2cc(N4CCN(C)CC4)ccc2-3)CC1
InChIKey: DJVVVZJIWWEDHF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 376.5, ALogP 2.4, HBA 5, HBD 0, PSA 30.03, QED 0.69
Compound (SMILES): CN1CCCN(c2ccc3c(c2)C(=O)c2cc(N4CCCN(C)CC4)ccc2-3)CC1
InChIKey: ZOKYMJDEOLBOJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 404.56, ALogP 3.18, HBA 5, HBD 0, PSA 30.03, QED 0.65
Compound (SMILES): CN1CC2CN(c3ccc4c(c3)C(=O)c3cc(N5CC6CN(C)CC6C5)ccc3-4)CC2C1
InChIKey: PRVQUHCHLVLICX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 428.58, ALogP 2.89, HBA 5, HBD 0, PSA 30.03, QED 0.63
Compound (SMILES): O=C1c2cc(N3CC4CNCC4C3)ccc2-c2ccc(N3CC4CNCC4C3)cc21
InChIKey: NDNXZGNLCLMMAS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 400.53, ALogP 2.21, HBA 5, HBD 2, PSA 47.61, QED 0.69
Compound (SMILES): CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6CN(C)[C@@H]6C5)ccc3-4)C[C@H]21
InChIKey: REZGXCQOMYFEFV-QBGYIRFESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.092 nM (pChEMBL 10.039999961853027)
Descriptors: MW 400.53, ALogP 2.4, HBA 5, HBD 0, PSA 30.03, QED 0.66
Compound (SMILES): O=C1c2cc(N3C[C@@H]4CN[C@@H]4C3)ccc2-c2ccc(N3C[C@@H]4CN[C@@H]4C3)cc21
InChIKey: KYTFRTLVEMVJPY-HCIHMXRSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 372.47, ALogP 1.71, HBA 5, HBD 2, PSA 47.61, QED 0.72
Compound (SMILES): O=C1c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21
InChIKey: XGZAVASCVGOUOM-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 305.38, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIKey: XGZAVASCVGOUOM-LJQANCHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 305.38, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: KOVCPNOLEWZVCU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 304.39, ALogP 3.18, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN1CC2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)CC2C1
InChIKey: BTYHECXMCMQKBV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 304.39, ALogP 2.9, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3ccccc3-4)C[C@H]21
InChIKey: UHPGVQUSCBWVSI-KPZWWZAWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 290.37, ALogP 2.65, HBA 3, HBD 0, PSA 23.55, QED 0.69
Compound (SMILES): c1ccc2c(c1)Cc1cc(O[C@H]3CN4CCC3CC4)ccc1-2
InChIKey: SOKGHXXDSJBCIY-FQEVSTJZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 291.39, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1ccc2c(c1)Cc1cc(O[C@@H]3CN4CCC3CC4)ccc1-2
InChIKey: SOKGHXXDSJBCIY-HXUWFJFHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 291.39, ALogP 3.73, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(O[C@H]3CN4CCC3CC4)cc21
InChIKey: YWRRRMMKANROEJ-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 341.43, ALogP 2.97, HBA 4, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(O[C@@H]3CN4CCC3CC4)cc21
InChIKey: YWRRRMMKANROEJ-QGZVFWFLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.43, ALogP 2.97, HBA 4, HBD 0, PSA 46.61, QED 0.72
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from rat cortical membrane alpha7-nAChR after 150 mins by gamma-counting analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1C[C@H]2CN(c3ccc4c(c3)S(=O)(=O)c3ccccc3-4)C[C@H]21
InChIKey: AEWJRJUXRHJRFK-BLLLJJGKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 326.42, ALogP 2.25, HBA 4, HBD 0, PSA 40.62, QED 0.69
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@H]3CN4CCC3CC4)cc12
InChIKey: DDTQQCUNTFKPEG-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 321.38, ALogP 3.42, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): O=c1c2ccccc2oc2ccc(O[C@@H]3CN4CCC3CC4)cc12
InChIKey: DDTQQCUNTFKPEG-LJQANCHMSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 321.38, ALogP 3.42, HBA 4, HBD 0, PSA 42.68, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): CN1CC2CN(c3ccc4c(c3)C(=O)c3cc(N)ccc3-4)CC2C1
InChIKey: GPAWMBTXORTPEY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 319.41, ALogP 2.48, HBA 4, HBD 1, PSA 49.57, QED 0.7
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Cl)cc1
InChIKey: BEDHFABVWCBYFR-ATVHPVEESA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.75, ALogP 2.93, HBA 5, HBD 2, PSA 87.99, QED 0.44
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(Br)cc1
InChIKey: ALESDOGQCXHMSJ-ATVHPVEESA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 357.2, ALogP 3.04, HBA 5, HBD 2, PSA 87.99, QED 0.42
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(C)cc1
InChIKey: BCJXRHSQFGELMD-LGMDPLHJSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 292.33, ALogP 2.58, HBA 5, HBD 2, PSA 87.99, QED 0.44
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(OC)cc1
InChIKey: CZRMGQDFRVTAJS-LGMDPLHJSA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 308.33, ALogP 2.28, HBA 6, HBD 2, PSA 97.22, QED 0.41
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1cccc(Cl)c1
InChIKey: YKJZJCLDDBLBFS-ATVHPVEESA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.75, ALogP 2.93, HBA 5, HBD 2, PSA 87.99, QED 0.44
Compound (SMILES): CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(I)cc1
InChIKey: QSWXGJDRYMYJSD-ATVHPVEESA-N
Target: Kynurenine--oxoglutarate transaminase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16773
Assay: Inhibition of human recombinant KAT1 after 20 mins by RP-HPLC analysis
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 404.2, ALogP 2.88, HBA 5, HBD 2, PSA 87.99, QED 0.3
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)cc12
InChIKey: AWRXYFXRLWUVLZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3ccc4[n+](n3)C(Cc3ccc5ncccc5c3)N=N4)cc12
InChIKey: UAFPVGUXKGSOEA-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 476.56, ALogP 4.34, HBA 6, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3ncc4nnn(Cc5ccc6ncccc6c5)c4n3)cc12
InChIKey: YMQHFAXUKZBDNQ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3ncc4ncn(Cc5ccc6ncccc6c5)c4n3)cc12
InChIKey: GBVNFEAMYLVBID-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 475.56, ALogP 4.01, HBA 7, HBD 1, PSA 88.83, QED 0.42
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12
InChIKey: YKZQVXVLUAOUFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3ccc4[n+](n3)C(Cc3ccc5ncccc5c3)N=N4)ccc12
InChIKey: XQTFNQPIARMNIH-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 476.56, ALogP 4.34, HBA 6, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3ncc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12
InChIKey: PGDPLPHEBYIPLR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3ncc4ncn(Cc5ccc6ncccc6c5)c4n3)ccc12
InChIKey: ZTSWJXVGMSVLOM-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of 6-His-tagged human recombinant c-met using 5FAM-KKKSPGEYVNIGFG-NH2 as substrate after overnight incubation by TR-FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.56, ALogP 4.01, HBA 7, HBD 1, PSA 88.83, QED 0.42
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2
InChIKey: WLPJPVKABBJIAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant His6-tagged PIM1 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 288.35, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.48
Compound (SMILES): [N-]=[N+]=NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: HGQQNLINMKPHMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant His6-tagged PIM1 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 331.38, ALogP 5.18, HBA 3, HBD 1, PSA 86.55, QED 0.17
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12
InChIKey: LEKFNUHVYFCLDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant His6-tagged PIM1 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 387.44, ALogP 3.65, HBA 6, HBD 2, PSA 88.73, QED 0.33
Compound (SMILES): COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O
InChIKey: LXVJWXPNWWUULF-YLRZZSQDSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 578.32, ALogP 2.96, HBA 16, HBD 2, PSA 202.01, QED 0.35
Compound (SMILES): COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O
InChIKey: KZAOMCHSIGBHBC-QLKFAVBISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 596.31, ALogP 3.1, HBA 16, HBD 2, PSA 202.01, QED 0.34
Compound (SMILES): COP(=O)(OC)OP(=O)(OC)OP(=O)(OC)OC[C@H]1O[C@@H](n2ccc3c(N)nc(N)nc32)[C@](C)(F)[C@@H]1O
InChIKey: KGAOSZZSIXCLRQ-PBLUQMERSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of Hepatitis C virus NS5B Cdelta 21 RNA dependent RNA polymerase S282T mutant expressed in Escherichia coli BL21(DE3)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 593.34, ALogP 2.54, HBA 17, HBD 3, PSA 228.03, QED 0.3
Compound (SMILES): Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)c(C)c1Cl
InChIKey: VMRAHOINNVRMNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as PGE2 formation preincubated for 10 mins by ELISA
Measurement: IC50 = 89530 nM (pChEMBL 4.050000190734863)
Descriptors: MW 490.41, ALogP 5.32, HBA 5, HBD 2, PSA 95.99, QED 0.52
Compound (SMILES): Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)c(C)c1Cl
InChIKey: WXEFPXUPLWBEIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Bos taurus
UniProt: O62664
Assay: Inhibition of bovine COX1 assessed as PGE2 formation preincubated for 10 mins by ELISA
Measurement: IC50 = 65380 nM (pChEMBL 4.179999828338623)
Descriptors: MW 471.97, ALogP 4.37, HBA 6, HBD 3, PSA 116.22, QED 0.52
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: SXUHQGUILNSZND-IQESZQIKSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using BAPNA as substrate assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 550.59, ALogP 6.16, HBA 6, HBD 2, PSA 102.96, QED 0.23
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC
InChIKey: LHBPFKIZLZZHCH-MJAIPJCCSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using BAPNA as substrate assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.58, ALogP 5.76, HBA 6, HBD 2, PSA 102.96, QED 0.35
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1)c1ccccc1)OCC
InChIKey: KTMJNELBRQKIPO-OQBMIMBSSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using BAPNA as substrate assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 566.59, ALogP 5.87, HBA 7, HBD 3, PSA 123.19, QED 0.21
Compound (SMILES): CCOP(=O)(/C=C/C(NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)c1ccccc1)OCC
InChIKey: ASNXZSTVFVMYFS-DAJIZCSDSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain using BAPNA as substrate assessed as p-nitroaniline release by spectrophotometric analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 663.75, ALogP 6.49, HBA 7, HBD 3, PSA 132.06, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=N/NC(N)=O)Cc1ccccc1
InChIKey: XBDWQYNPVXGUGR-SVUPZLFOSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 609.73, ALogP 1.46, HBA 7, HBD 8, PSA 225.91, QED 0.06
Compound (SMILES): O=C(O)Cc1ccc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)nn1
InChIKey: YKRZAYWJYMWLIZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 381.35, ALogP 3.17, HBA 5, HBD 1, PSA 75.55, QED 0.86
Compound (SMILES): O=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIKey: YBNHIXIOLBFOOE-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 443.43, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)cc1
InChIKey: HRSJBLDLFPWRTI-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 443.43, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.6
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIKey: XGHDTBDQWBFYFO-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.41, ALogP 4.3, HBA 6, HBD 1, PSA 88.44, QED 0.63
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)c1
InChIKey: NLBGEDDHWGMKDG-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07308
Assay: Inhibition of rat SCD1
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 410.86, ALogP 3.94, HBA 6, HBD 1, PSA 88.44, QED 0.68
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(C)=O
InChIKey: UGWIWAWCVSOMIX-XEHSLEBBSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 439.47, ALogP -1.64, HBA 7, HBD 3, PSA 168.21, QED 0.23
Compound (SMILES): C#CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC
InChIKey: HOMCLOIEKNKVPL-CWCINCBISA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.46, ALogP -2.03, HBA 7, HBD 3, PSA 168.21, QED 0.16
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCCN1C(C)=O
InChIKey: PTTXSDQOULKCCJ-DMGQIGSTSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 638 nM (pChEMBL 6.199999809265137)
Descriptors: MW 465.51, ALogP -1.16, HBA 7, HBD 2, PSA 159.42, QED 0.27
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CSCN1C(C)=O
InChIKey: FNXYDKNQGXQKOH-HYLRALAJSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 469.52, ALogP -1.64, HBA 8, HBD 2, PSA 159.42, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1cccc(NC(C)=O)c1
InChIKey: VSXXTRXNUDEBBG-FVNWOWOISA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 473.49, ALogP -0.29, HBA 7, HBD 3, PSA 168.21, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1C(C)=O
InChIKey: JNPAJHMQSVXPPG-FWEDTRJPSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 513.55, ALogP -0.58, HBA 7, HBD 2, PSA 159.42, QED 0.28
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)c1ccc(CNC(C)=O)cc1
InChIKey: ZHSOYVJVEDSEEE-ZGKFYVQTSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487.51, ALogP -0.61, HBA 7, HBD 3, PSA 168.21, QED 0.24
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(C)=O
InChIKey: RABLAKCMIABOIY-AFYXXPPBSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 562.54, ALogP -1.2, HBA 10, HBD 4, PSA 231.58, QED 0.11
Compound (SMILES): CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: QXSVKQKIGCAZOA-MLRMMBSGSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 354.36, ALogP -1.54, HBA 6, HBD 2, PSA 139.11, QED 0.34
Compound (SMILES): CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(C)=O
InChIKey: TZKVALJHLJILLI-GCVQQVDUSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 370.36, ALogP -2.33, HBA 7, HBD 2, PSA 151.64, QED 0.3
Compound (SMILES): CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC)NC(C)=O
InChIKey: RKUQFNRGTWIVKQ-XOEAPDPESA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 455.47, ALogP -2.43, HBA 8, HBD 3, PSA 180.74, QED 0.19
Compound (SMILES): CCOC(=O)C1OC1C(=O)N(CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(NC(C)=O)CC1
InChIKey: MYHAEFWAINZSOU-XGNXJENSSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 453.45, ALogP -2.68, HBA 8, HBD 3, PSA 180.74, QED 0.2
Compound (SMILES): C#CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1C(=O)NN(CC(N)=O)C(=O)C1OC1C(=O)OCC
InChIKey: CASFIZWKQFXGOY-VRLRAXNCSA-N
Target: Legumain (SINGLE PROTEIN), Mus musculus
UniProt: O89017
Assay: Inhibition of mouse recombinant legumain using Cbz-Ala-Ala-Asn-AMC as substrate measured every 30 secs for 2.5 hrs by fluorimetry
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 465.46, ALogP -2.82, HBA 8, HBD 3, PSA 180.74, QED 0.14
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n([C@H]3CC[C@@H](O)CC3)c2n1
InChIKey: SFDUUFDVJHFBRB-BETUJISGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 402.45, ALogP 4.14, HBA 7, HBD 3, PSA 87.89, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(N)=O)CC3)c2n1
InChIKey: VYOMWAWIBCGOKB-BJHJDKERSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 447.47, ALogP 4.02, HBA 7, HBD 3, PSA 110.75, QED 0.53
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)NC4CC4)CC3)c2n1
InChIKey: JEHSPMHADICABR-AKAXFMLLSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 487.53, ALogP 4.82, HBA 7, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)N4CCOCC4)CC3)c2n1
InChIKey: CCDFASODNLEBEJ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 517.56, ALogP 4.4, HBA 8, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: INUQHONAOUHTRF-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 428.49, ALogP 4.68, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: SEENQGCHZHJXQG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 444.49, ALogP 3.92, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): Fc1ccc(Nc2nc3cnc(C4CCOCC4)nc3n2C2CCCC2)c(F)c1
InChIKey: WHZAXCJJPMIQLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 399.45, ALogP 4.86, HBA 6, HBD 1, PSA 64.86, QED 0.68
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: JPKALYCLEWVYQU-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 470.57, ALogP 5.7, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): CC(C)(O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: TULXVNWJSSBZFX-JCNLHEQBSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 486.57, ALogP 4.94, HBA 8, HBD 3, PSA 97.12, QED 0.45
Compound (SMILES): CCO[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: CVIOLLGCPOIEAU-SAABIXHNSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 472.54, ALogP 4.96, HBA 8, HBD 2, PSA 86.12, QED 0.5
Compound (SMILES): CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: IHQQQWLUGXQOPI-WKILWMFISA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 521.59, ALogP 3.47, HBA 9, HBD 3, PSA 123.06, QED 0.43
Compound (SMILES): C[C@]1(O)CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: WDKKBALXHJZPGS-CWSKOGRWSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.51, ALogP 4.31, HBA 8, HBD 3, PSA 97.12, QED 0.52
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@H](c2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)C1
InChIKey: JPJFWEVMWXMYLI-CABCVRRESA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 457.53, ALogP 4.85, HBA 7, HBD 2, PSA 85.09, QED 0.57
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-MGPQQGTHSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CNC(=O)[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: YEBFCGFMUQJOCV-QEJZJMRPSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of hexa-His-tagged JNK1 expressed in baculoviral system using GST-tagged c-Jun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.5, ALogP 3.67, HBA 8, HBD 3, PSA 105.99, QED 0.49
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2cccc(F)c2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: MGIAOCUMEQJCPZ-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 463.38, ALogP 5.46, HBA 3, HBD 2, PSA 61.02, QED 0.51
Compound (SMILES): C[C@H](NC(=O)CCN1CCN(c2ccccc2F)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: BLVRPBIPCBAXHL-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 464.37, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CCN1CCN(c2cccc(F)c2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: WZDDRSQDYCTGTA-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 464.37, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CCN1CCN(c2ccc(F)cc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: ZUNUCWDMFHWMIM-AWEZNQCLSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 464.37, ALogP 4.4, HBA 4, HBD 2, PSA 64.26, QED 0.57
Compound (SMILES): C[C@H](NC(=O)CCN1CCC(c2ccccc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: IBCCOEKGSJCDIL-HNNXBMFYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 445.39, ALogP 5.32, HBA 3, HBD 2, PSA 61.02, QED 0.54
Compound (SMILES): CC(C)(NC(=O)CCN1CCC(c2ccccc2)CC1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: NECHMNVZACGJKE-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 459.42, ALogP 5.49, HBA 3, HBD 2, PSA 61.02, QED 0.51
Compound (SMILES): O=C(CCN1CCC(c2ccccc2)CC1)NCc1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: CRHDMHQLIAAIKM-UHFFFAOYSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 431.37, ALogP 4.76, HBA 3, HBD 2, PSA 61.02, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)O)[C@@H](C)c1ccc(-c2cn[nH]c2)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIKey: YWDZSZRFFJXKOI-OKHZJLECSA-N
Target: Lysosomal Pro-X carboxypeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P42785
Assay: Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate for 30 mins by continuous fluorimetric assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 543.46, ALogP 4.5, HBA 5, HBD 5, PSA 135.79, QED 0.22
Compound (SMILES): O=C(O)CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: PQHHEHIJRCJZRX-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) Rosetta cells assessed as reduction of NADP+ to NADPH by phosphoglucose isomerase and glucose-6-phosphate dehydrogenase coupling based spectrophotometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 278.22, ALogP 1.79, HBA 4, HBD 3, PSA 133.53, QED 0.56