lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: IOEYWFCDGXVEFG-JVHFYALYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.61, ALogP 2.59, HBA 6, HBD 2, PSA 95.94, QED 0.63
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: NMPAJDNRYQXHBH-XGCAABAXSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 using Mca-Pro-cyclohexyl-Ala-Gly-Nva-His-Ala- Dap(Dnp)-NH2 as substrate by fluorometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 480.59, ALogP 2.2, HBA 6, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: YUOZXCMLTVGRGZ-PBBMNAFMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1925 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cc4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: PBRDPTAWEZZLAO-KBTVXYBOSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 3865 nM (pChEMBL 5.409999847412109)
Descriptors: MW 538.16, ALogP 6.36, HBA 5, HBD 1, PSA 44.81, QED 0.38
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccccn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: LWPKSWPTIIGBGQ-UFLJZRJVSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 504.7, ALogP 5.1, HBA 6, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4cc(Cl)ccn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: UROHBKKJZKBRDF-PBBMNAFMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 2143 nM (pChEMBL 5.670000076293945)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ncccc4Cl)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: HMNNSMICNXFMLO-AAVWJAMMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4cccc(Cl)n4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: YJVVRQDSRBRSEW-AAVWJAMMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 7486 nM (pChEMBL 5.130000114440918)
Descriptors: MW 539.15, ALogP 5.76, HBA 6, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: VMZAGDDMMQIQNB-KXQRYBCWSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 518.73, ALogP 5.41, HBA 6, HBD 1, PSA 57.7, QED 0.45
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XSUVWOZRVRXKBK-PBBMNAFMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 572.7, ALogP 6.12, HBA 6, HBD 1, PSA 57.7, QED 0.37
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(OC)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: GWANAUJTYJQSLE-MPQQFYCHSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 7303 nM (pChEMBL 5.139999866485596)
Descriptors: MW 534.73, ALogP 5.11, HBA 7, HBD 1, PSA 66.93, QED 0.43
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: CBIXQSLRCZFAHJ-WPFDQAMCSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 7054 nM (pChEMBL 5.150000095367432)
Descriptors: MW 529.71, ALogP 4.98, HBA 7, HBD 1, PSA 81.49, QED 0.47
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nccs4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: JANHUOBCFXTIKL-FHTJMNSISA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 510.73, ALogP 5.17, HBA 7, HBD 1, PSA 57.7, QED 0.48
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ncc(Br)s4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: YQLBBZGURBVWMP-OLOOCYQZSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 589.63, ALogP 5.93, HBA 7, HBD 1, PSA 57.7, QED 0.37
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nnc(C(F)(F)F)s4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: HOVSLXHXZHFJMS-ZZNFJVAJSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 579.71, ALogP 5.58, HBA 8, HBD 1, PSA 70.59, QED 0.39
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5s4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: IRJUWAPOHYVOBU-UFLJZRJVSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 560.79, ALogP 6.32, HBA 7, HBD 1, PSA 57.7, QED 0.29
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5o4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XCTOVKLMGQYVBN-UFLJZRJVSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 544.72, ALogP 5.85, HBA 7, HBD 1, PSA 70.84, QED 0.31
Compound (SMILES): COc1ccc([C@@H](C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: APRPXBJRNYTSIL-UFLJZRJVSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 543.74, ALogP 5.58, HBA 6, HBD 2, PSA 73.49, QED 0.32
Compound (SMILES): COc1ccc(CN[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: DTGHHSLSYKIYHB-DMTNHVFBSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 3595 nM (pChEMBL 5.440000057220459)
Descriptors: MW 525.12, ALogP 5.2, HBA 6, HBD 1, PSA 57.7, QED 0.46
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccccc1
InChIKey: LEHHYQLIWLBROC-YEHREXKJSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 981 nM (pChEMBL 6.010000228881836)
Descriptors: MW 509.12, ALogP 5.75, HBA 5, HBD 1, PSA 48.47, QED 0.46
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: DQUOYXILBAZZRB-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 553.17, ALogP 5.93, HBA 6, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): CC(C(=O)NC/C=C/c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KQYXUQFLEXRBOR-ONEGZZNKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.9, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.73
Compound (SMILES): CC(C(=O)NOCc1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SVHLVDCWHKBOIB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 366.41, ALogP 2.55, HBA 4, HBD 2, PSA 84.5, QED 0.74
Compound (SMILES): CC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: KOENTJDEVKCAQH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 426.51, ALogP 4.21, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CC(C(=O)NCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WATBTFKUISZCGK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 440.54, ALogP 4.25, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(C(=O)NCCC(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: RQIZTURHWZMSES-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 454.57, ALogP 4.64, HBA 3, HBD 2, PSA 75.27, QED 0.49
Compound (SMILES): CC(C(=O)NCC=C(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PKSIPVHKQRNFME-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 452.55, ALogP 4.55, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): CC(C(=O)NCC1CC1(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: JEFLZBMOFTXIKK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 466.58, ALogP 4.42, HBA 3, HBD 2, PSA 75.27, QED 0.52
Compound (SMILES): CC(C(=O)NCCN(c1ccccc1)c1ccccc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: BXVBFPOWPOMZMF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 455.56, ALogP 4.26, HBA 4, HBD 2, PSA 78.51, QED 0.51
Compound (SMILES): Cc1ccc(C(CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C)cc2)cc1
InChIKey: YBOMACIOIMLSKE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 482.62, ALogP 5.26, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): Cc1ccc(C(=CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(C)cc2)cc1
InChIKey: OHDUVOLXSLFXLF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 480.61, ALogP 5.17, HBA 3, HBD 2, PSA 75.27, QED 0.47
Compound (SMILES): CC(C(=O)NCCC(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: IQSUNUXFEAZUEU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.55, ALogP 4.92, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): CC(C(=O)NCC=C(c1ccc(F)cc1)c1ccc(F)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: WPPFGBIUGCNVBO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.53, ALogP 4.83, HBA 3, HBD 2, PSA 75.27, QED 0.48
Compound (SMILES): CC(C(=O)NCC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: PBVKWGIXRSBAFV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 521.44, ALogP 5.86, HBA 3, HBD 2, PSA 75.27, QED 0.39
Compound (SMILES): Cc1ccc(C(CCNC(=O)C(C)c2ccc(NS(C)(=O)=O)c(F)c2)c2ccc(F)cc2)cc1
InChIKey: RBHQYAABKMXTIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 486.58, ALogP 5.09, HBA 3, HBD 2, PSA 75.27, QED 0.44
Compound (SMILES): CC(C(=O)NCC=C1c2ccccc2CCc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: SUKOQUMVRVDWFQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.59, ALogP 4.65, HBA 3, HBD 2, PSA 75.27, QED 0.54
Compound (SMILES): CC(C(=O)NCC=C1c2ccccc2C=Cc2ccccc21)c1ccc(NS(C)(=O)=O)c(F)c1
InChIKey: VYMCRSBPKJYBLQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 476.57, ALogP 5.03, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)OCCc1ccccc1
InChIKey: JQGUHSWVGCLQOY-MDZDMXLPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 268.31, ALogP 3.19, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCc1ccccc1
InChIKey: GUMNIDBFNHVRBD-DHZHZOJOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate preincubated for 15 mins followed by enzyme addition and further incubated for 20 mins by fluorescence microplate reader analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 268.31, ALogP 3.19, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): CC(C)OC(=O)/C=C/c1ccc(O)cc1
InChIKey: WVDDMJTWFGHTGZ-VMPITWQZSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 206.24, ALogP 2.36, HBA 3, HBD 1, PSA 46.53, QED 0.61
Compound (SMILES): O=C(/C=C/c1cccc(O)c1)OCCCc1ccccc1
InChIKey: OMCHMZPIVNZOEK-VAWYXSNFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 282.34, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)OCCCc1ccccc1
InChIKey: YVVVTRDGXJXGRG-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 282.34, ALogP 3.58, HBA 3, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1
InChIKey: BXWNTILBZDXIHJ-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 298.34, ALogP 3.2, HBA 4, HBD 1, PSA 55.76, QED 0.66
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCc1ccccc1O
InChIKey: ZEPPJOLDGQUUPT-VQHVLOKHSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCc1cccc(O)c1
InChIKey: VATHJNCWCHPGNW-SOFGYWHQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCc1ccc(O)cc1
InChIKey: AKAIRMMKNJSGAT-WEVVVXLNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 314.34, ALogP 2.91, HBA 5, HBD 2, PSA 75.99, QED 0.63
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccccc1
InChIKey: FRFLBQNKPYYHSZ-ZRDIBKRKSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 312.37, ALogP 3.59, HBA 4, HBD 1, PSA 55.76, QED 0.48
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccccc1O
InChIKey: CBAJTWKEWMVXLX-PKNBQFBNSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1cccc(O)c1
InChIKey: STRRKZLLUNQMGW-CSKARUKUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): COc1cc(O)ccc1/C=C/C(=O)OCCCc1ccc(O)cc1
InChIKey: KKOKGUCNIMOSPG-YRNVUSSQSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B1 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.36, ALogP 3.3, HBA 5, HBD 2, PSA 75.99, QED 0.46
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2ccc(F)cc2)CC1
InChIKey: ZTBBOIYRZHAFIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 361.89, ALogP 4.79, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCSc2ccc(F)cc2)CC1
InChIKey: FGTGRXMIFIZGBG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 379.93, ALogP 4.94, HBA 3, HBD 1, PSA 23.47, QED 0.57
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: JPTSMZMSIACDAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H] 8-OH-DPAT from human 5-HT1A receptor by liquid scintillation counting
Measurement: Ki = 317 nM (pChEMBL 6.5)
Descriptors: MW 363.86, ALogP 4.23, HBA 3, HBD 1, PSA 32.7, QED 0.78
Compound (SMILES): Fc1ccc(SCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: CXHLKGHIDPMPHM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 363.93, ALogP 5.84, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): Fc1ccc(OCCCN2CCC(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OPXIAQIQFMLKDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 347.86, ALogP 5.13, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): [O-][S+](CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: YUXGGLCIOFCGBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 998 nM (pChEMBL 6)
Descriptors: MW 379.93, ALogP 4.86, HBA 2, HBD 0, PSA 26.3, QED 0.67
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: ARWONURFSGKTJW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 346.88, ALogP 4.62, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: QEVFANOTWOZMFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 364.92, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1
InChIKey: QLMIVFXMQPUHKG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 4753 nM (pChEMBL 5.320000171661377)
Descriptors: MW 398.47, ALogP 5.15, HBA 3, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: TYJIKVPYZAVEMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 348.85, ALogP 4.07, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: GUOQPFNLBAXWIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 314.4, ALogP 3.42, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Clc1ccc(N2CCN(CCCOc3ccccc3)CC2)cc1
InChIKey: DFNAAFSXZVGDBJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 51.7 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.75
Compound (SMILES): c1ccc(OCCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: XHIUHIDIRNZTAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 296.41, ALogP 3.28, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: GTBFEJIEYNPFMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 314.41, ALogP 2.76, HBA 4, HBD 0, PSA 32.26, QED 0.77
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: WRSUPAJSUHYUKP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 424 nM (pChEMBL 6.369999885559082)
Descriptors: MW 332.45, ALogP 2.92, HBA 5, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ncccn3)CC2)cc1
InChIKey: FGFQEEFTBWHCLW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 316.38, ALogP 2.21, HBA 5, HBD 0, PSA 41.49, QED 0.76
Compound (SMILES): Fc1ccc(CCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: NSMCYUMPIGJKHV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from dopamine D4 receptor (unknown origin)
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 313.42, ALogP 3.37, HBA 3, HBD 0, PSA 19.37, QED 0.76
Compound (SMILES): Fc1ccc(SCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: IESJRUUOIHDONG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 331.46, ALogP 3.53, HBA 4, HBD 0, PSA 19.37, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCN(c3ccccn3)CC2)cc1
InChIKey: BPDDCCYSOYRMEC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human dopamine D2 receptor by liquid scintillation counting
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCc1ccc(C2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1
InChIKey: XSUXYGHMEZAHEB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase toxin HipA (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P23874
Assay: Binding affinity to Escherichia coli HipA D309Q mutant expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Kd = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 480.56, ALogP 5.56, HBA 4, HBD 2, PSA 82.63, QED 0.32
Compound (SMILES): COc1cccc2[nH]cc(C(=O)CN3CCC(Cc4ccccc4)CC3)c12
InChIKey: KRXCSQUDJOYSRZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 362.47, ALogP 4.31, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cccc(O)c12
InChIKey: IXDJGKAZIZKBGI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting
Measurement: IC50 = 6640 nM (pChEMBL 5.179999828338623)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): COc1cccc2c(C(=O)CN3CCC(Cc4ccccc4)CC3)c[nH]c12
InChIKey: MYFZFVQBSXPENG-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 362.47, ALogP 4.31, HBA 3, HBD 1, PSA 45.33, QED 0.66
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2c(O)cccc12
InChIKey: XATGVULJDJUKDI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from GluN2B/NMDA in Wistar rat cerebral cortex after 120 mins by scintillation counting
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: KNATUFMEBGYQGU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
Compound (SMILES): O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccc(O)cc12
InChIKey: ABECWMALDLUKCX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)pentazocine from sigma 1 receptor in guinea pig brain membrane after 150 mins by liquid scintillation counting
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 349.43, ALogP 2.87, HBA 4, HBD 2, PSA 59.57, QED 0.7
Compound (SMILES): NC(COCc1ccccc1)c1csc(NC(=O)Nc2ccc(Cl)c(F)c2)n1
InChIKey: AQOXDXFZRWFYFH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 420.9, ALogP 4.8, HBA 5, HBD 3, PSA 89.27, QED 0.51
Compound (SMILES): CCOC(=O)Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nccs2)cc1
InChIKey: FQMCYRFTDPSQKH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.53, ALogP 4.38, HBA 7, HBD 2, PSA 98.14, QED 0.57
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3ccc(F)cc3)cs2)cc1
InChIKey: XWIZEHJOUXPUMM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 303 nM (pChEMBL 6.519999980926514)
Descriptors: MW 507.64, ALogP 6.48, HBA 6, HBD 2, PSA 81.07, QED 0.27
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2nc(CCOCc3cccnc3)cs2)cc1
InChIKey: FNKUETGWXHXSHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 1656 nM (pChEMBL 5.78000020980835)
Descriptors: MW 490.63, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
Compound (SMILES): O=C(O)Cc1cccc(-n2nc(C3CC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1
InChIKey: NFGVTAKGARDFBO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 after 5 hrs by fluorescence analysis
Measurement: Kd = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 517.61, ALogP 5.24, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2nc(CCOCc3ccccc3)cs2)n(-c2cccc(CC(=O)O)c2)n1
InChIKey: CGJUPBWRNWJEHX-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 533.65, ALogP 5.66, HBA 7, HBD 3, PSA 118.37, QED 0.23
Compound (SMILES): O=C(O)Cc1cccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)c1
InChIKey: IQMKTZJMVCUBEI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): O=C(O)Cc1ccc(-n2nc(C3CCCC3)cc2NC(=O)Nc2nc(CCOCc3ccccc3)cs2)cc1
InChIKey: QCJBILYMMQGBOL-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 855 aa) by FLiK assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccn3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: OTHADZFQWXBMFV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 463.54, ALogP 4.47, HBA 6, HBD 1, PSA 85.4, QED 0.45
Compound (SMILES): O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)C1CCC(N2CCNCC2)CC1
InChIKey: JPTHFWWSVYABJW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 4743 nM (pChEMBL 5.320000171661377)
Descriptors: MW 479.02, ALogP 4.85, HBA 5, HBD 1, PSA 61.61, QED 0.55
Compound (SMILES): CN1CCN(CCCN(Cc2ccccn2)C(=O)c2ccc(-c3ccc(C#N)cc3)o2)CC1
InChIKey: PJYZHQNQPJJICP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 3.49, HBA 6, HBD 0, PSA 76.61, QED 0.53
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccn3)C3CCNCC3)o2)cc1
InChIKey: NYECKVJWFQGOSU-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 3.61, HBA 5, HBD 1, PSA 82.16, QED 0.72
Compound (SMILES): Cc1cccc(CN(C(=O)c2ccc(-c3ccc(C#N)cc3)o2)c2ccc(N3CCNCC3)cc2)n1
InChIKey: RYTZZOXQALFERW-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 477.57, ALogP 4.78, HBA 6, HBD 1, PSA 85.4, QED 0.43
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccccc4)cc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: CNORLXHSUGTBGL-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 538.65, ALogP 6.74, HBA 5, HBD 1, PSA 72.51, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccccc4)c3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: LYARJBPEOJCWQO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.65, ALogP 6.74, HBA 5, HBD 1, PSA 72.51, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: QXGQSDPSWOLIIF-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 538.65, ALogP 6.74, HBA 5, HBD 1, PSA 72.51, QED 0.25
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccccc4F)cc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: JVXNVVMUOMDIGV-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 556.64, ALogP 6.88, HBA 5, HBD 1, PSA 72.51, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccccc4F)c3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: TXEHSUXDORJCGX-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 556.64, ALogP 6.88, HBA 5, HBD 1, PSA 72.51, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccccc3F)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: BWYNPXQACMYPLB-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 556.64, ALogP 6.88, HBA 5, HBD 1, PSA 72.51, QED 0.24
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccc(-c4ccncc4)cc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: VYMLKBPAPJLSOY-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3cccc(-c4ccncc4)c3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: IHQVLYIGDGYRJA-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): N#Cc1ccc(-c2ccc(C(=O)N(Cc3ccccc3-c3ccncc3)c3ccc(N4CCNCC4)cc3)o2)cc1
InChIKey: SIBCKUSTTDOGRO-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of human MK2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 539.64, ALogP 6.14, HBA 6, HBD 1, PSA 85.4, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5ccc(Cl)cn5)CC4)[C@@H](c4ccsc4)C3)CC2)cc1
InChIKey: CFKXYDIIHXGQEA-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 551.16, ALogP 5.69, HBA 6, HBD 1, PSA 57.7, QED 0.41
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5ccc(Cl)cn5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: FQBHXDNBIARQPD-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 565.18, ALogP 6.08, HBA 6, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): C[C@@H](N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc(Br)cc1
InChIKey: SCXRDQGWPLPUEE-NEBIIKFJSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 2628 nM (pChEMBL 5.579999923706055)
Descriptors: MW 588.02, ALogP 6.51, HBA 5, HBD 1, PSA 48.47, QED 0.36
Compound (SMILES): O=C([C@H]1CC[C@@H](NC2(c3ccccc3Br)CCC2)C[C@@H]1c1ccsc1)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: PVLWNYFCJZEJFC-DSNGMDLFSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 614.05, ALogP 6.83, HBA 5, HBD 1, PSA 48.47, QED 0.33
Compound (SMILES): O=C([C@H]1CC[C@@H](NC2(c3cccc(Br)c3)CCC2)C[C@@H]1c1ccsc1)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: JSMNLSLVGSIRJL-KWXIBIRDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 614.05, ALogP 6.83, HBA 5, HBD 1, PSA 48.47, QED 0.33
Compound (SMILES): O=C([C@H]1CC[C@@H](NC2(c3ccc(Br)cc3)CCC2)C[C@@H]1c1ccsc1)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: ACVQDOWULDOCRR-KWXIBIRDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 601 nM (pChEMBL 6.21999979019165)
Descriptors: MW 614.05, ALogP 6.83, HBA 5, HBD 1, PSA 48.47, QED 0.33
Compound (SMILES): COc1cccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5ccc(Cl)cn5)CC4)[C@@H](c4ccsc4)C3)CCC2)c1
InChIKey: RPKRJYUGJQDOGS-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 565.18, ALogP 6.08, HBA 6, HBD 1, PSA 57.7, QED 0.38
Compound (SMILES): CC(C)(N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc([N+](=O)[O-])cc1
InChIKey: IKVCHAXHNNREHP-DMTNHVFBSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 568.14, ALogP 5.83, HBA 7, HBD 1, PSA 91.61, QED 0.29
Compound (SMILES): CC(C)(N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc(Cl)cc1
InChIKey: PSZLKYAYRISROI-UODIDJSMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 557.59, ALogP 6.58, HBA 5, HBD 1, PSA 48.47, QED 0.37
Compound (SMILES): CC(C)(N[C@@H]1CC[C@H](C(=O)N2CCN(c3ccc(Cl)cn3)CC2)[C@@H](c2ccsc2)C1)c1ccc(F)cc1
InChIKey: PISSSQWQPKYCQO-UODIDJSMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibition of hNPW23 and forskolin-stimulated cAMP production after 1 hr by TR-FRET assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 541.14, ALogP 6.06, HBA 5, HBD 1, PSA 48.47, QED 0.41