lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC1CCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1
InChIKey: NMPAJDNRYQXHBH-XGCAABAXSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12 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: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 3715 nM (pChEMBL 5.429999828338623)
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(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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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(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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 1525 nM (pChEMBL 5.820000171661377)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.9, ALogP 3.78, HBA 3, HBD 2, PSA 75.27, QED 0.73
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 36.6 nM (pChEMBL 7.440000057220459)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 32.1 nM (pChEMBL 7.489999771118164)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 24.8 nM (pChEMBL 7.610000133514404)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 29.2 nM (pChEMBL 7.539999961853027)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 24.5 nM (pChEMBL 7.610000133514404)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
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: Antagonist activity at rat TRPV1 expressed in CHO cells by 45Ca2+ uptake assay
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
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: 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 = 2200 nM (pChEMBL 5.659999847412109)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
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 B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of human recombinant N-terminus His6-tagged AKR1B10 expressed in Escherichia coli BL21 DE3 assessed as pyridine-3-aldehyde reduction by spectrometric analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 666 nM (pChEMBL 6.179999828338623)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor by liquid scintillation counting
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 696 nM (pChEMBL 6.159999847412109)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
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 intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 51.5 nM (pChEMBL 7.289999961853027)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 544 nM (pChEMBL 6.260000228881836)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
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 intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 5.12 nM (pChEMBL 8.289999961853027)
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 intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement [3H]-DTG from sigma 2 receptor (unknown origin) expressed in HEK cell membranes
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 79.3 nM (pChEMBL 7.099999904632568)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 778 nM (pChEMBL 6.110000133514404)
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(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 = 124 nM (pChEMBL 6.909999847412109)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
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(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor by liquid scintillation counting
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.39, ALogP 2.81, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): O=C(CN1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: KNATUFMEBGYQGU-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 348.45, ALogP 4.01, HBA 3, HBD 2, PSA 56.33, QED 0.69
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: Inhibition of N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 using GST-tagged ATF2 as substrate after 90 mins by HTRF assay
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
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: 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 = 406 nM (pChEMBL 6.389999866485596)
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: Inhibition of N-terminus His-tagged human p38alpha expressed in Escherichia coli BL21 DE3 using GST-tagged ATF2 as substrate after 90 mins by HTRF assay
Measurement: IC50 = 3641 nM (pChEMBL 5.440000057220459)
Descriptors: MW 490.63, ALogP 5.73, HBA 7, HBD 2, PSA 93.96, QED 0.31
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: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
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: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
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: Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 545.67, ALogP 6.02, HBA 7, HBD 3, PSA 118.37, QED 0.2
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 2196 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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.14, ALogP 6.06, HBA 5, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): Cc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4ccc(Cl)cn4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: VQKCCZVESKKTGU-KWXIBIRDSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 537.17, ALogP 6.23, HBA 5, HBD 1, PSA 48.47, QED 0.41
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5o4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: XBUVDZQWJBXQFR-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 558.75, ALogP 6.02, HBA 7, HBD 1, PSA 70.84, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: BWSHDRWLKAYFNJ-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 570.76, ALogP 6.17, HBA 7, HBD 1, PSA 70.84, QED 0.29
Compound (SMILES): COc1ccc(C(C)(C)N[C@@H]2CC[C@H](C(=O)N3CCN(c4nc5ccccc5[nH]4)CC3)[C@@H](c3ccsc3)C2)cc1
InChIKey: QKADSHKUXVGWTL-FXVJXKIMSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 557.76, ALogP 5.76, HBA 6, HBD 2, PSA 73.49, QED 0.3
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: ZOPRMPCWLQFXSO-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 569.78, ALogP 5.9, HBA 6, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccccc6s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: VSENKZAZCHPZLF-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 586.83, ALogP 6.64, HBA 7, HBD 1, PSA 57.7, QED 0.26
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(C(F)(F)F)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: GGLJTFZSSXJGEQ-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 605.75, ALogP 5.9, HBA 8, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(Br)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LLRJQSKRPBWVEO-YFNKSVMNSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 616.65, ALogP 5.64, HBA 8, HBD 1, PSA 70.59, QED 0.37
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(C)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: XHHVRKUFLGSPRF-XNFLFYSQSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 584.79, ALogP 6.48, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(F)ccc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: RRMKDVINFHJLQE-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6ccc(F)cc6o5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: CRVUJSZHQDCFMW-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 588.75, ALogP 6.31, HBA 7, HBD 1, PSA 70.84, QED 0.27
Compound (SMILES): COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(F)ccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
InChIKey: LPWVPNDDNXQLEM-FPNNDXFKSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P49681
Assay: Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membrane by scintillation proximity assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 587.77, ALogP 6.04, HBA 6, HBD 2, PSA 73.49, QED 0.28
Compound (SMILES): Cn1c(SCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIKey: CRJJIECNFFXCPM-AVKOWRSVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Transactivation of glucocorticoid receptor in rat H42E cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 506.67, ALogP 4.24, HBA 7, HBD 2, PSA 92.42, QED 0.6
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccc2ccccc2n1
InChIKey: FYTDOEQWJQDUHP-QYPWACJRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 503.66, ALogP 4.91, HBA 6, HBD 2, PSA 87.49, QED 0.58
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1ccccn1
InChIKey: ASTLORKVWVGYIF-FZNHGJLXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human H292 cells assessed as inhibition of TNF-stimulated IL-8 production
Measurement: IC50 = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 453.6, ALogP 3.75, HBA 6, HBD 2, PSA 87.49, QED 0.68
Compound (SMILES): C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey: WNYLPFCKNQAAMB-PPUNREKOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of glucocorticoid receptor in human HepG2 cells assessed as induction of TAT measuring degradation of tyrosine to p-hydroxy phenyl pyruvate
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 374.48, ALogP 1.8, HBA 5, HBD 3, PSA 94.83, QED 0.69
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(I)c1)c1ccccc1
InChIKey: VBXHSGJTMUBAJO-AFAPVMNMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to human V1b receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 829.78, ALogP 6.19, HBA 6, HBD 1, PSA 102.5, QED 0.18
Compound (SMILES): C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1cccc(F)c1)c1ccccc1
InChIKey: OLXUIYYQOXRLQS-AFAPVMNMSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to human V1b receptor
Measurement: Ki = 1154 nM (pChEMBL 5.940000057220459)
Descriptors: MW 721.87, ALogP 5.72, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): Cc1cccc(/C=C/[C@@H]2[C@H](N3C(=O)OC[C@@H]3c3ccccc3)C(=O)N2[C@H](CC(=O)N2CCC(N3CCCCC3)CC2)C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: POVCGZXXAPOAIT-OGLIIGCHSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Binding affinity to human V1b receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 717.91, ALogP 5.89, HBA 6, HBD 1, PSA 102.5, QED 0.25
Compound (SMILES): O=C(C(=O)N1CCC(Cc2ccccc2)CC1)c1c[nH]c2cc(O)ccc12
InChIKey: OLQKBYLFIDAZFH-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.43, ALogP 3.54, HBA 3, HBD 2, PSA 73.4, QED 0.55
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: REXRIHWOPDXJCK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 420.55, ALogP 4.63, HBA 5, HBD 1, PSA 58.64, QED 0.51
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)c2ncccc2C1=O)Cc1ccccc1OC
InChIKey: VSXXENJQNPVAGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 421.54, ALogP 4.03, HBA 6, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC
InChIKey: ASNWOHSUKKNPGO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 398.55, ALogP 4.04, HBA 5, HBD 1, PSA 58.64, QED 0.43
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(OC)=CC1=O)Cc1ccccc1OC
InChIKey: CJKYCZXICOUJLW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 400.52, ALogP 3.23, HBA 6, HBD 1, PSA 67.87, QED 0.41
Compound (SMILES): COc1ccccc1CNCCCCCCNC1=CC(=O)c2ccccc2C1=O
InChIKey: YOWLFNDAAHIOHS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 392.5, ALogP 3.9, HBA 5, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COc1ccccc1CN1CCC(N2CCC(NC3=CC(=O)c4ccccc4C3=O)CC2)CC1
InChIKey: GTXDMAYGPYHYSQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 459.59, ALogP 3.68, HBA 6, HBD 1, PSA 61.88, QED 0.71
Compound (SMILES): COC1=CC(=O)C(N2CCC(C3CCN(Cc4ccccc4OC)CC3)CC2)=CC1=O
InChIKey: HDRFYRNIKMJEQI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BuChE using butyrylthiocholine iodide as substrate after 20 mins preincubation by Ellman method
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 424.54, ALogP 3.19, HBA 6, HBD 0, PSA 59.08, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)Nc1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: PMGQVUWIUCIVNR-SANMLTNESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to Bcl-2 by competitive fluorescence polarization assay
Measurement: Ki = 3780 nM (pChEMBL 5.420000076293945)
Descriptors: MW 627.75, ALogP 4.41, HBA 9, HBD 4, PSA 176.61, QED 0.09