lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: FZJCRXYSGDZHBR-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.35, ALogP 3.02, HBA 5, HBD 0, PSA 69.67, QED 0.37
Compound (SMILES): CC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: GWFHOHKMCMFHTL-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 380.45, ALogP 4.96, HBA 3, HBD 1, PSA 59.06, QED 0.53
Compound (SMILES): COc1ccc2c(c1)C(CN(C)CCc1ccc3c(c1)OCO3)CCC2
InChIKey: YXHGDLXUJHNIIO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCCC2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: KPQSBSMTIXJNED-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CC(C)(C(=O)O)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: PKHNDQVERBWULU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.32, ALogP 2.93, HBA 4, HBD 1, PSA 80.67, QED 0.4
Compound (SMILES): CC(=O)NC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: SIDNDLYPCDZFCK-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 325.36, ALogP 2.74, HBA 4, HBD 1, PSA 72.47, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(O)cc2)cc1
InChIKey: KSBBNJZVDXSJKO-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 298.34, ALogP 3.57, HBA 4, HBD 1, PSA 63.6, QED 0.53
Compound (SMILES): CCC(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: DDBBEPOXFYJCCQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Displacement of [125I]-MePhe7-NKB from human NK3 receptor expressed in CHO cells after 90 mins by gamma counting
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 396.49, ALogP 5.79, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): C=C(C)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: YRIPJKLAGSORKE-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.43, ALogP 4.99, HBA 3, HBD 0, PSA 43.37, QED 0.33
Compound (SMILES): C=CCc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C
InChIKey: ZGXOOIKEDLIYQX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 322.4, ALogP 4.6, HBA 3, HBD 0, PSA 43.37, QED 0.35
Compound (SMILES): COc1cccc2c1C(CN(C)CCc1ccc3c(c1)OCO3)CCC2
InChIKey: JQJYDTHCKSSCEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c1ccc1ccoc21
InChIKey: LBZFKDAPKHOUGS-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 363.46, ALogP 4.76, HBA 4, HBD 0, PSA 34.84, QED 0.65
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(OC(=O)CCC(=O)[O-])c2ccc(OC(=O)C(C)(C)C)cc2)cc1.[Na+]
InChIKey: WSGRUOBDKUIOCZ-UHFFFAOYSA-M
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 484.55, ALogP 5.09, HBA 7, HBD 1, PSA 116.2, QED 0.41
Compound (SMILES): CC(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: DGBLQRCFBNFTSZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-5 M
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 240.26, ALogP 2.84, HBA 3, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)Oc1ccc(C(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)cc1
InChIKey: YLHGKOYDEQPDAY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 414.45, ALogP 5.55, HBA 7, HBD 0, PSA 88.13, QED 0.37
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OC(C)(C)C(Cl)(Cl)Cl)c1C
InChIKey: YYWYUAGZOKRMGF-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 534.92, ALogP 6.29, HBA 7, HBD 0, PSA 80.07, QED 0.21
Compound (SMILES): CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(=O)OCCCl)c1C
InChIKey: DRXBRPWKDUDMAX-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 437.97, ALogP 4.38, HBA 7, HBD 0, PSA 80.07, QED 0.31
Compound (SMILES): CC[C@@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2N(C)C)n1)c1ccc(C(C)C)cc1Br
InChIKey: IUAVTUKIJBEVLZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 78.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 453.43, ALogP 6.56, HBA 4, HBD 0, PSA 32.26, QED 0.42
Compound (SMILES): Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1
InChIKey: AHOUBRCZNHFOSL-YOEHRIQHSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of full length C-terminal hexahistidine tagged GRK2 (unknown origin) S670A mutant expressed in High Five cells using Bac to Bac insect cell expression system using tubulin as substrate by SDS-PAGE method
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.37, ALogP 3.33, HBA 4, HBD 1, PSA 39.72, QED 0.93
Compound (SMILES): COc1cccc2c1CCC[C@@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: MHXINXPTKUQZKP-QGZVFWFLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 353.46, ALogP 4.02, HBA 4, HBD 0, PSA 30.93, QED 0.78
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2F)n1)c1ccc(C(C)C)cc1Br
InChIKey: RKJQADITCFKGBZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 428.35, ALogP 6.64, HBA 3, HBD 0, PSA 29.02, QED 0.46
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C)n1)c1ccc(C(C)C)cc1Br
InChIKey: PUGBKVCCHHINNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 18.4 nM (pChEMBL 7.739999771118164)
Descriptors: MW 424.39, ALogP 6.8, HBA 3, HBD 0, PSA 29.02, QED 0.45
Compound (SMILES): c1ccc2cc(CC3=NCCN3)ccc2c1
InChIKey: VIXRKFBKWOHVBR-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 210.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): COCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: OYZTTZSJZFVXLK-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 314 nM (pChEMBL 6.5)
Descriptors: MW 382.46, ALogP 5.02, HBA 3, HBD 1, PSA 51.22, QED 0.51
Compound (SMILES): CC[C@@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-XMMPIXPASA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(=O)O)n1)c1ccc(C(C)C)cc1Br
InChIKey: MNZFRCRGYHIVET-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 3536 nM (pChEMBL 5.449999809265137)
Descriptors: MW 454.37, ALogP 6.19, HBA 4, HBD 1, PSA 66.32, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(Cc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: MBZGWECUKIAMKJ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 368.47, ALogP 5.18, HBA 4, HBD 0, PSA 52.6, QED 0.55
Compound (SMILES): CCCC(C)(C)C(=O)Oc1ccc(C(=O)c2ccc(OC(=O)C(C)(C)CCC)cc2)cc1
InChIKey: MCLGSQKXJMZFQH-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 438.56, ALogP 6.38, HBA 5, HBD 0, PSA 69.67, QED 0.24
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C#N)n1)c1ccc(C(C)C)cc1Br
InChIKey: XBXPCVLAQZYCHL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 435.37, ALogP 6.37, HBA 4, HBD 0, PSA 52.81, QED 0.47
Compound (SMILES): CCOC(=O)n1c([S+]([O-])Cc2nccc(SCC)c2C)nc2ccccc21
InChIKey: PKLJRWZFZCJLDM-UHFFFAOYSA-N
Target: Potassium-transporting ATPase (PROTEIN COMPLEX), Sus scrofa
UniProt: P18434
Assay: Activity was evaluated by measuring the inhibition of isolated hog H+/K+ ATPase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 403.53, ALogP 4.16, HBA 7, HBD 0, PSA 80.07, QED 0.45
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)NCC2
InChIKey: URYRUDNJLKRQKI-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 79.1 nM (pChEMBL 7.099999904632568)
Descriptors: MW 350.51, ALogP 4.26, HBA 3, HBD 1, PSA 24.5, QED 0.84
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2
InChIKey: MQUVXEKZVIEFPU-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 482.57, ALogP 4.45, HBA 4, HBD 0, PSA 49.85, QED 0.59
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2NC)n1)c1ccc(C(C)C)cc1Br
InChIKey: BWDYYUQXURRZMQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 439.4, ALogP 6.54, HBA 4, HBD 1, PSA 41.05, QED 0.47
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2N)n1)c1ccc(C(C)C)cc1Br
InChIKey: KFPLAKSBVJELBO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 2359 nM (pChEMBL 5.630000114440918)
Descriptors: MW 425.37, ALogP 6.08, HBA 4, HBD 1, PSA 55.04, QED 0.5
Compound (SMILES): CSc1cccc2c1CCCC2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: YAXOAGCEKYYMDZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 369.53, ALogP 4.73, HBA 4, HBD 0, PSA 21.7, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@]4(C)CC[C@@H]1C32OO4
InChIKey: BLUAFEHZUWYNDE-XRNKLDBLSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 282.34, ALogP 2.39, HBA 5, HBD 0, PSA 53.99, QED 0.5
Compound (SMILES): COC1(C2=NCCN2)COc2ccccc2O1
InChIKey: HQGWKNGAKBPTBX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RS79948-197 from human recombinant adrenergic alpha2A receptor expressed in CHO cells
Measurement: Ki = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 234.25, ALogP 0.8, HBA 5, HBD 1, PSA 52.08, QED 0.82
Compound (SMILES): CCCN(CCC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: LFJWAPUZRNOCQK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 433.44, ALogP 6.46, HBA 4, HBD 0, PSA 32.26, QED 0.45
Compound (SMILES): O=P(O)(O)CN[C@@H](CCc1ccccc1)c1nnn[nH]1
InChIKey: XZFJNDMWQQBKTB-JTQLQIEISA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.25, ALogP 0.6, HBA 5, HBD 4, PSA 124.02, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN3CCCCC3=O)cc2)CC1
InChIKey: AQMSXOSMVXZSPU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2-c2ccccc2)n1)c1ccc(C(C)C)cc1Br
InChIKey: ZNODYVKCIZYTDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 486.46, ALogP 8.16, HBA 3, HBD 0, PSA 29.02, QED 0.28
Compound (SMILES): COC(=O)CC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KMYASPPGBOISOT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 973 nM (pChEMBL 6.010000228881836)
Descriptors: MW 410.47, ALogP 4.94, HBA 4, HBD 1, PSA 68.29, QED 0.46
Compound (SMILES): COC(=O)[C@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-HSZRJFAPSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 925 nM (pChEMBL 6.03000020980835)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)CC1CCCc2c(O)cccc21
InChIKey: MECKYHKPXNUNIA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 339.44, ALogP 3.72, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1
InChIKey: RAOLSHQMKGXNFP-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 282.34, ALogP 3.87, HBA 3, HBD 0, PSA 43.37, QED 0.49
Compound (SMILES): Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MNJVRJDLRVPLFE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.85, ALogP 4.18, HBA 4, HBD 0, PSA 59.92, QED 0.7
Compound (SMILES): CCCCCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UFOLZNRDMNZNNA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 4874 nM (pChEMBL 5.309999942779541)
Descriptors: MW 436.6, ALogP 7.73, HBA 2, HBD 1, PSA 41.99, QED 0.26
Compound (SMILES): CCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: ZITMDJZSPSFNIR-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.52, ALogP 6.56, HBA 2, HBD 1, PSA 41.99, QED 0.39
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(C(O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: MGQKCWLDTHTYCA-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-6 M
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.47, ALogP 4.67, HBA 5, HBD 1, PSA 72.83, QED 0.61
Compound (SMILES): CCN(c1nc(C)cc(-c2cccc(C(F)(F)F)c2)n1)c1ccc(C(C)C)cc1Br
InChIKey: ULLAUHZFJQHUJH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 478.36, ALogP 7.51, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(CO)nc2)cc1
InChIKey: SCVWZQQMIZJGJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.85, ALogP 3.36, HBA 5, HBD 1, PSA 80.15, QED 0.76
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1
InChIKey: ZKZFPRUSWCYSGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1c(C)cn2-c1c(C)cc(C)cc1C
InChIKey: FHQYJZCJRZHINA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1.61 nM (pChEMBL 8.789999961853027)
Descriptors: MW 364.54, ALogP 5.59, HBA 4, HBD 0, PSA 33.95, QED 0.57
Compound (SMILES): CCN(c1nc(C)cc(-c2c(C)cc(C)nc2C)n1)c1c(C)cc(C(C)C)cc1Br
InChIKey: PURVSUKLCQURDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 467.46, ALogP 7.12, HBA 4, HBD 0, PSA 41.91, QED 0.4
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c1ccc1c2OCC1
InChIKey: KXPCINIHFIZOCL-SFHVURJKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 26.7 nM (pChEMBL 7.570000171661377)
Descriptors: MW 365.47, ALogP 3.94, HBA 4, HBD 0, PSA 30.93, QED 0.8
Compound (SMILES): O=C(O)C[C@H](Cc1ccc(-c2ccccc2)cc1)NCP(=O)(O)O
InChIKey: OTSTXAMUGOHKPJ-INIZCTEOSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 349.32, ALogP 2.46, HBA 3, HBD 4, PSA 106.86, QED 0.55
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccccc2CN2CCCCC2=O)CC1
InChIKey: BKOZXYDJNCUNBD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 421.59, ALogP 4.31, HBA 4, HBD 0, PSA 36.02, QED 0.67
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C
InChIKey: NNJVILVZKWQKPM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2cccnc2c1
InChIKey: VCXNDBFIRNSLCW-FQEVSTJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 360.5, ALogP 4.84, HBA 3, HBD 0, PSA 25.36, QED 0.63
Compound (SMILES): CCC(NC(=O)c1c(-c2ccccc2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MKVYTKVBSRSKRX-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 442.56, ALogP 7.45, HBA 2, HBD 1, PSA 41.99, QED 0.3
Compound (SMILES): COC(=O)[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUMQXQJZIHWLIN-QHCPKHFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 396.45, ALogP 4.55, HBA 4, HBD 1, PSA 68.29, QED 0.5
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2[nH]c(O)nc2c1
InChIKey: ATYZPEFHXRASDC-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 365.48, ALogP 3.87, HBA 4, HBD 2, PSA 61.38, QED 0.7
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: DYVPPEBHFAGTDY-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-8 M
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 418.51, ALogP 4.42, HBA 6, HBD 0, PSA 86.74, QED 0.54
Compound (SMILES): CCCCCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1
InChIKey: ORCKNPMHBCNZJT-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 450.63, ALogP 7.91, HBA 2, HBD 1, PSA 41.99, QED 0.25
Compound (SMILES): CC(C)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KARRJZJIEBDWNQ-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 74.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 380.49, ALogP 6.03, HBA 2, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(/N=N/c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: RKGKVNHGLLXEBH-WCWDXBQESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 382.46, ALogP 6.01, HBA 6, HBD 0, PSA 77.32, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(Cl)cnc2-c2ccc(C(=O)O)nc2)cc1
InChIKey: QIHJKHCGJLIAGS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibition of Prostaglandin G/H synthase 1 in human whole blood assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.83, ALogP 3.57, HBA 5, HBD 1, PSA 97.22, QED 0.73
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccccc1)c1nnn[nH]1
InChIKey: BSCUIFGQJNFUPZ-VIFPVBQESA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 283.23, ALogP 0.21, HBA 5, HBD 4, PSA 124.02, QED 0.56
Compound (SMILES): CCN(c1nc(C)cc(-c2cccnc2)n1)c1c(Br)cc(OC)cc1OC
InChIKey: HCIZRAKUHNWTIA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 429.32, ALogP 4.78, HBA 6, HBD 0, PSA 60.37, QED 0.56
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)C[C@@H]1CC[C@H]2CCOc3cccc1c32
InChIKey: NXQMDHCUAYGGFA-ROUUACIJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2c(c1)CCO2
InChIKey: NEXAKWOSJPQGTH-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 351.49, ALogP 4.22, HBA 3, HBD 0, PSA 21.7, QED 0.78
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2ccccc2C(=O)N2CCCCC2)CC1
InChIKey: XOSWFKITGQDVJE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards dopamine D2 receptors in rat brain synaptosomal preparations
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 421.59, ALogP 4.42, HBA 4, HBD 0, PSA 36.02, QED 0.69
Compound (SMILES): O=P(O)(O)C(Cc1cccc2c1OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: XVTHDQIYTRAPLI-AIBWNMTMSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): COc1cccc2c1CCC[C@H]2CN(C)CCc1ccc2oc(O)nc2c1
InChIKey: TWCWQXPAAXPZKA-INIZCTEOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 366.46, ALogP 4.14, HBA 5, HBD 1, PSA 58.73, QED 0.71
Compound (SMILES): CC[C@@H](NC(=O)c1c(N)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WHYVQTNGHLVEHF-HXUWFJFHSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 381.48, ALogP 5.37, HBA 3, HBD 2, PSA 68.01, QED 0.49
Compound (SMILES): CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIAVGWDGIJKWRM-FQEVSTJZSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding Affinity of [125I]-MePhe7-NKB towards Tachykinin receptor 3-CHO cell membranes(n=3-8)
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 382.46, ALogP 5.49, HBA 3, HBD 2, PSA 62.22, QED 0.48
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1c(Br)cc(N(C)C)cc1OC
InChIKey: ASPGWFIMJWAWGW-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 509.37, ALogP 6.47, HBA 5, HBD 0, PSA 41.49, QED 0.38
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(S(C)(=O)=O)cc1Br
InChIKey: KKNUAOIICVINCD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 514.37, ALogP 5.79, HBA 5, HBD 0, PSA 63.16, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)Oc1ccc(Oc2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIKey: NWTOVVOKYBGBFD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase at 10e-7 M
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 370.45, ALogP 5.38, HBA 5, HBD 0, PSA 61.83, QED 0.53
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2Br)n1)c1ccc(C(C)C)cc1Br
InChIKey: WVDQLXCLENCJCR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.26, ALogP 7.26, HBA 3, HBD 0, PSA 29.02, QED 0.38
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1ccc(C(C)C)cc1Br
InChIKey: SCZXDGDUQXMZIF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 444.8, ALogP 7.15, HBA 3, HBD 0, PSA 29.02, QED 0.42
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: RMHMFHUVIITRHF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 351.41, ALogP 1.56, HBA 5, HBD 1, PSA 68.78, QED 0.89
Compound (SMILES): O=P(O)(O)CN[C@@H](Cc1ccc2ccccc2c1)c1nnn[nH]1
InChIKey: POCRAJXFFJZHQL-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 333.29, ALogP 1.36, HBA 5, HBD 4, PSA 124.02, QED 0.5
Compound (SMILES): O=P(O)(O)C(Cc1ccc2ccccc2c1)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: PIBUIEXHVFJHNQ-DCWQJPKNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): COc1ccc2c(c1OC)CCC[C@H]2CN(C)CCc1ccc2c(c1)OCO2
InChIKey: UNLGAQBCYRTYGI-KRWDZBQOSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 757 nM (pChEMBL 6.119999885559082)
Descriptors: MW 383.49, ALogP 4.03, HBA 5, HBD 0, PSA 40.16, QED 0.72
Compound (SMILES): O=P(O)(O)C(Cc1ccc2c(c1)OCO2)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: VICZFKNTXNDQOA-AJZOCDQUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 493.46, ALogP 3.22, HBA 7, HBD 4, PSA 142.48, QED 0.26
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2C(F)(F)F)n1)c1ccc(Br)cc1Br
InChIKey: YOJGNPZDDWDWMA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 515.17, ALogP 7.15, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): c1ccc2c(c1)OCC(C1=NCCN1)O2
InChIKey: HPMRFMKYPGXPEP-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity for imidazoline receptor I-2 in rabbit kidney homogenate (relative to [3H]-Idazoxan radioligand)
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 204.23, ALogP 0.83, HBA 4, HBD 1, PSA 42.85, QED 0.74
Compound (SMILES): CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: YPQLFJODEKMJEF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: In vivo binding affinity for rat ventral prostate androgen receptor by displacement of [3H]R-1881
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 292.21, ALogP 2.32, HBA 4, HBD 2, PSA 92.47, QED 0.66
Compound (SMILES): CN(CCc1ccc2c(c1)OCO2)CC1CCCc2ccccc21
InChIKey: FOYKMPHXIGFZBK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of uptake of [3H]5-HT in synaptosomes from rat cortex
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 323.44, ALogP 4.01, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2)n1)c1ccc(C(C)C)cc1Br
InChIKey: XOGYZQFUMWAGDA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 410.36, ALogP 6.5, HBA 3, HBD 0, PSA 29.02, QED 0.48
Compound (SMILES): O=P(O)(O)C(Cc1cccc2ccccc12)N[C@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: UGLAENRVRPVULB-DCWQJPKNSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 499.51, ALogP 4.64, HBA 5, HBD 4, PSA 124.02, QED 0.22
Compound (SMILES): O=c1oc(Nc2c(Cl)cccc2Cl)nc2cc(C(F)(F)F)ccc12
InChIKey: LNIQRYXSVPXCDJ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 375.13, ALogP 5.26, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=c1oc(Nc2ccccc2Cl)nc2cc([N+](=O)[O-])ccc12
InChIKey: UTSSHJMSFGLDRN-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 317.69, ALogP 3.49, HBA 6, HBD 1, PSA 98.27, QED 0.59
Compound (SMILES): O=P(O)(O)C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1)c1cccc2ccccc12
InChIKey: FRQBPLBJSVAMMC-QSAPEBAKSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.48, ALogP 4.77, HBA 5, HBD 4, PSA 124.02, QED 0.23
Compound (SMILES): CCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: WFAFZPXVSNIHSA-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 47.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 380.49, ALogP 6.17, HBA 2, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)c2c(O)nc3cc(F)c(F)cc3c2O)cc1
InChIKey: KREAHRJTWBALEH-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 474.46, ALogP 4.98, HBA 6, HBD 4, PSA 128.98, QED 0.29
Compound (SMILES): COc1cc(Br)c(-n2c(=O)n(C)c3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
InChIKey: BKXXSZPXLVGDRK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 523.31, ALogP 4.89, HBA 7, HBD 0, PSA 71.17, QED 0.38
Compound (SMILES): COc1cc(Br)c(Nc2nc(C)nc(-c3ccccc3C(F)(F)F)c2N)c(OC)c1
InChIKey: SKWRPKFNOGMRDP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 483.29, ALogP 5.58, HBA 6, HBD 2, PSA 82.29, QED 0.49
Compound (SMILES): COc1cc(Br)c(-n2c(C)nc3c(-c4ccccc4C(F)(F)F)nc(C)nc32)c(OC)c1
InChIKey: JNMXDSJKXZUMDT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonistic activity for Corticotropin releasing factor receptor 1
Measurement: Ki = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 507.31, ALogP 5.9, HBA 6, HBD 0, PSA 62.06, QED 0.34
Compound (SMILES): Cc1ccc2c(=O)oc(Nc3ccccc3Cl)nc2c1
InChIKey: KZJIZDWAIBYMNW-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 286.72, ALogP 3.89, HBA 4, HBD 1, PSA 55.13, QED 0.78
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1c(Br)cc(OC)cc1OC
InChIKey: XSDJQDVSQMIYTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 462.78, ALogP 6.04, HBA 5, HBD 0, PSA 47.48, QED 0.45
Compound (SMILES): CCN(c1nc(C)cc(-c2ccccc2)n1)c1c(Br)cc(OC)cc1OC
InChIKey: PHESBIXKHUQQDU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 428.33, ALogP 5.39, HBA 5, HBD 0, PSA 47.48, QED 0.53
Compound (SMILES): CCN(c1nc(C)cc(-c2c(Cl)cccc2Cl)n1)c1ccc(C(C)C)cc1Br
InChIKey: SKKSEZAMPKDBNO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 479.25, ALogP 7.8, HBA 3, HBD 0, PSA 29.02, QED 0.37
Compound (SMILES): CCN(c1nc(C)cc(-c2c(C)cc(C)cc2C)n1)c1ccc(C(C)C)cc1Br
InChIKey: WHWJEXRXSIILEZ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]-TYR-ovine CRH from cloned human corticotropin releasing factor receptor 1 expressed in 293 EBNA cells
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 452.44, ALogP 7.42, HBA 3, HBD 0, PSA 29.02, QED 0.4
Compound (SMILES): O=P(O)(O)C(Cc1cccc2cccnc12)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: RZMPSTCSWYMNIQ-UXMRNZNESA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 500.5, ALogP 4.03, HBA 6, HBD 4, PSA 136.91, QED 0.22
Compound (SMILES): O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for its inhibitory activity against Enkephalinase enzyme
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)CN(c3ccc(Cl)cc3)C2=O)cc1
InChIKey: ODJAYWSGCZNBHK-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 486.95, ALogP 4.94, HBA 5, HBD 3, PSA 116.17, QED 0.29
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2ccc(Cl)cc12
InChIKey: BXNYJWKBNDSIMR-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): O=c1oc(Nc2ccccc2I)nc2cccc(Cl)c12
InChIKey: DTEYOTLQLQGARZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 398.59, ALogP 4.19, HBA 4, HBD 1, PSA 55.13, QED 0.66
Compound (SMILES): CN(C)c1ccc2c(=O)oc(Nc3ccccc3I)nc2c1
InChIKey: UKRKJNFWVBXDHO-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibition of 50% of human C1r Serine Protease by initially using Cbz-Gly-Arg-S-Bzl as substrate
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 407.21, ALogP 3.6, HBA 5, HBD 1, PSA 58.37, QED 0.67
Compound (SMILES): O=P(O)(O)C(Cc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)c1nnn[nH]1
InChIKey: NAOAQOAPOBTFLY-HMTLIYDFSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 449.45, ALogP 3.49, HBA 5, HBD 4, PSA 124.02, QED 0.29
Compound (SMILES): CC(C)OC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIKey: ONJHHYBWKLDIFI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 324.4, ALogP 2.56, HBA 5, HBD 0, PSA 69.67, QED 0.8
Compound (SMILES): NC(=O)C(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: NQLVJBCUNXDTMF-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 381.44, ALogP 3.86, HBA 3, HBD 2, PSA 85.08, QED 0.55
Compound (SMILES): O=C(NC(Cc1ccccc1)c1ccccc1)c1cc(-c2ccccc2)nc2ccccc12
InChIKey: PQPGIXLRLWOMKC-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Binding affinity towards cloned human Tachykinin receptor 3 (hNK-3) expressed in CHO cells using [125I][MePhe7]-NKB
Measurement: Ki = 3511 nM (pChEMBL 5.460000038146973)
Descriptors: MW 428.54, ALogP 6.62, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): O=C(O)CCCCCCCOc1ccc(NC(=O)C2=C(O)C(c3ccccc3)NC2=O)cc1
InChIKey: XEESNKYKNQIVKB-UHFFFAOYSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Inhibitory activity against human plasminogen activator inhibitor-1 (PAI-1) evaluated by chromogenic assay.
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 452.51, ALogP 4.11, HBA 5, HBD 4, PSA 124.96, QED 0.28