lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3ccc(F)c(F)c3[nH]2)o1
InChIKey: HIJNIPAQZUMXON-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 510.52, ALogP 5.65, HBA 7, HBD 3, PSA 113.01, QED 0.3
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(F)c(F)c(F)cc3[nH]2)o1
InChIKey: RFCYJLIYROYRBL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 528.51, ALogP 5.79, HBA 7, HBD 3, PSA 113.01, QED 0.22
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3cccc(Cl)c3[nH]2)o1
InChIKey: KNOIFPSQNXJZDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 508.99, ALogP 6.03, HBA 7, HBD 3, PSA 113.01, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(O)cccc3[nH]2)o1
InChIKey: KPFKBJLOCNHHJC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 490.54, ALogP 5.08, HBA 8, HBD 4, PSA 133.24, QED 0.28
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)C2c1ccc(Sc2nc3c(N)cccc3[nH]2)o1
InChIKey: XACWBNSEGIFUIV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 489.56, ALogP 4.96, HBA 8, HBD 4, PSA 139.03, QED 0.23
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CN(C(=O)CN)C1)[C@H]2c1ccc(Sc2nc3ccccc3[nH]2)o1.Cl
InChIKey: JNCWYNONXJVKGY-ZMBIFBSDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 co-expressed with human P450 reductase/human b5 reductase using 7-benzyloxyquinoline substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.58, ALogP 2.99, HBA 9, HBD 4, PSA 159.34, QED 0.27
Compound (SMILES): CCOC(=O)c1[nH]cc2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1
InChIKey: YXMQIWJYPNBZJS-QFIPXVFZSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of recombinant full length GST-tagged human Aurora C expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 468.51, ALogP 5.42, HBA 6, HBD 3, PSA 109.1, QED 0.34
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)c2)C1
InChIKey: UAOJUVSUWLARMX-GFCCVEGCSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding Assay: Cell pellets from SK-N-MC cells stably or transiently transfected with human H4 receptor (NCBI accession No. AF312230) were used for the binding assays. Cell pellets were homogenized in 50 mM Tris/5 mM EDTA buffer and supernatants from an 800 g spin were collected and recentrifuged at 30,000 g for 30 min. Pellets were rehomogenized in 50 mM Tris/5 mM EDTA buffer. For competition binding studies, cell membranes were incubated with 2x KD (10 nM),[3H] histamine (Specific activity: 14.2 to 23 Ci/mmol), with or without test compounds for 45 to 60 min at 4 to 25° C. Ki values were calculated based on an experimentally determined appropriate KD values according to Cheng and Prusoff (Biochem. Pharmacol. 1973, 22(23):3099-3108).
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 248.37, ALogP 1.95, HBA 4, HBD 2, PSA 40.19, QED 0.84
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-CYBMUJFWSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CCCC3)c2)C1
InChIKey: FYWWTWHYFTWIRD-ZDUSSCGKSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.38, ALogP 2.23, HBA 4, HBD 2, PSA 40.19, QED 0.87
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)c2)C1
InChIKey: WGDVNAMQYXMAJQ-JNJRBNHSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 286.42, ALogP 2.48, HBA 4, HBD 2, PSA 40.19, QED 0.89
Compound (SMILES): CC(C)Nc1nccc(N2CCN(C)CC2)n1
InChIKey: FLAJYPXDGOGNFQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 235.33, ALogP 1.05, HBA 5, HBD 1, PSA 44.29, QED 0.85
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NCC(C)C)n2)C1
InChIKey: ROOXXUYZFBALHV-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CCCCNc1nccc(N2CC[C@@H](NC)C2)n1
InChIKey: FMAHIXYZGXPWMZ-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 249.36, ALogP 1.49, HBA 5, HBD 2, PSA 53.08, QED 0.75
Compound (SMILES): CN1CCN(c2ccnc(NC3CC4CCC3C4)n2)CC1
InChIKey: IVFQODBYXHLMLR-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 287.41, ALogP 1.83, HBA 5, HBD 1, PSA 44.29, QED 0.92
Compound (SMILES): CN[C@@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-WCFLAILDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2ccnc(NC3CC4CCC3C4)n2)C1
InChIKey: NZJVXVCSPDDULP-RFPFOJJUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NCC(C)C)c2)C1
InChIKey: UDERFTNWMWSEFW-LLVKDONJSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as effect on forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: EC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.82
Compound (SMILES): CN[C@@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-PYYBWGNESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): CN[C@H]1CCN(c2cnnc(NC3CC4CCC3C4)c2)C1
InChIKey: ACKWPAAIJCHTIB-WRSKWOSUSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human recombinant histamine H4 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin-stimulated cAMP-mediated reporter gene activity
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 287.41, ALogP 1.88, HBA 5, HBD 2, PSA 53.08, QED 0.89
Compound (SMILES): Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C
InChIKey: QYBGBLQCOOISAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) incubated for 1 hr in presence of gamma[33P]ATP by liquid scintillation counting analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 354.42, ALogP 1.59, HBA 9, HBD 1, PSA 107.87, QED 0.76
Compound (SMILES): CN(C)c1ccc(-c2cnc3[nH]cc(-c4cn[nH]c4)c3c2)cc1
InChIKey: IPPNJZWFNCNYSG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 303.37, ALogP 3.69, HBA 3, HBD 2, PSA 60.6, QED 0.61
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCOCC5)CC4)cc23)cn1
InChIKey: BCIAPPMPZKEHOE-RZDIXWSQSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.48, ALogP 3.32, HBA 5, HBD 1, PSA 58.97, QED 0.77
Compound (SMILES): Cn1cc(-c2c[nH]c3ncc([C@H]4CC[C@H](N5CCCOCC5)CC4)cc23)cn1
InChIKey: CDHZIFBQYVOWNY-RUCARUNLSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.51, ALogP 3.71, HBA 5, HBD 1, PSA 58.97, QED 0.75
Compound (SMILES): COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC
InChIKey: MTFAYLZZDJGFGV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 501.54, ALogP 5.1, HBA 7, HBD 3, PSA 115.74, QED 0.31
Compound (SMILES): O/N=C1/c2ccccc2-c2nc3ccccc3nc21
InChIKey: SZHHSFHOIDCNLD-JXAWBTAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 247.26, ALogP 2.84, HBA 4, HBD 1, PSA 58.37, QED 0.38
Compound (SMILES): O=C(O/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccco1
InChIKey: WBSWWONMTZEOGS-NKFKGCMQSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: Kd = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 341.33, ALogP 3.81, HBA 6, HBD 0, PSA 77.58, QED 0.36
Compound (SMILES): COc1ccc(C(=O)O/N=C2/c3ccccc3-c3nc4ccccc4nc32)cc1OC
InChIKey: VMVANPCSWYULOT-QYQHSDTDSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin)
Measurement: Kd = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.42, ALogP 4.24, HBA 7, HBD 0, PSA 82.9, QED 0.33
Compound (SMILES): COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
InChIKey: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) by JIP-FP displacement assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 684.79, ALogP 4.68, HBA 8, HBD 4, PSA 163.98, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)/C=C/CN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YFRXAAWSVLQGDR-FNORWQNLSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) after 1 hr incubation
Measurement: IC50 = 4230 nM (pChEMBL 5.369999885559082)
Descriptors: MW 507.6, ALogP 4.9, HBA 7, HBD 3, PSA 112.14, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: VZEONOGFXYTZGT-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) after 1 hr incubation
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1
InChIKey: RADRIIWGHYFWPP-WEVVVXLNSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 493.57, ALogP 4.59, HBA 7, HBD 3, PSA 112.14, QED 0.29
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4c(-c5ccccc5)nn5ccccc45)n3)cc2)c1
InChIKey: OCZDPFMSAKKNRH-OQLLNIDSSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) after 1 hr incubation
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 608.71, ALogP 6.51, HBA 8, HBD 3, PSA 116.55, QED 0.15
Compound (SMILES): O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl
InChIKey: QYPJBTMRYKRTFG-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCl-1 (unknown origin)
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 510.16, ALogP 6.29, HBA 5, HBD 3, PSA 95.32, QED 0.28
Compound (SMILES): O=C(O)Cn1cc(-c2cc(O)c(C(=O)c3[nH]c(Cl)c(Cl)c3-n3c(C(=O)c4cc(Cl)c(-c5cn(CC(=O)O)nn5)cc4O)cc(Cl)c3Cl)cc2Cl)nn1
InChIKey: OFZIQAFNLLRIES-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to Mcl1 (unknown origin) assessed as fluorescence quenching by intrinsic fluorescence spectra
Measurement: Kd = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 829.22, ALogP 6.29, HBA 13, HBD 5, PSA 231.34, QED 0.09
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-UIDAQTEXSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): c1ccc(COC[C@H]2NC[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIKey: HHIIDKLQTCPFQA-KMKAFXEASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 523.67, ALogP 5.93, HBA 5, HBD 1, PSA 48.95, QED 0.24
Compound (SMILES): C=CC[C@@H]1[C@H](O)[C@@H](OCc2ccccc2)[C@H](O)CN1CCCCCCCC
InChIKey: JNFXERRAGVUJCV-LUKWVAJMSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 375.55, ALogP 3.91, HBA 4, HBD 2, PSA 52.93, QED 0.43
Compound (SMILES): O=C1N[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIKey: ZXLUBBNCEANTCA-NXVJRICRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE using acetylthiocholine iodide as substrate by Ellman method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 537.66, ALogP 5.46, HBA 5, HBD 1, PSA 66.02, QED 0.25
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UGJQIWTWUCHEQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): NC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: YUYSIGQIXVQKCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.41, ALogP 3.5, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCNCC4)n3)c2c1
InChIKey: RWNSOGBUKTYZJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.44, ALogP 3.76, HBA 5, HBD 2, PSA 69.73, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCNCC4)n3)c2c1
InChIKey: QFEQLOZOUCTCFE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.41, ALogP 3.37, HBA 5, HBD 2, PSA 69.73, QED 0.56
Compound (SMILES): OC1CCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)CC1
InChIKey: UQJUFHPFHXUISQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 407.42, ALogP 3.93, HBA 5, HBD 2, PSA 77.93, QED 0.54
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNCC4)n3)c2c1
InChIKey: IXGVTTDCWVKAIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCCNC4)n3)c2c1
InChIKey: KBIGMPDPPRLJPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 406.44, ALogP 4.13, HBA 5, HBD 3, PSA 78.52, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CCNC4)n3)c2c1
InChIKey: CUNYNKMLNKLFMN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 392.41, ALogP 3.74, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(NC4CNC4)n3)c2c1
InChIKey: DAJUQGQQWWXBPE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 378.39, ALogP 3.35, HBA 5, HBD 3, PSA 78.52, QED 0.51
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCNCC4)n3)c2c1
InChIKey: UENAANOOJPBPBW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CCCNC4)n3)c2c1
InChIKey: LRZCLGRWOPGGBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 407.42, ALogP 4.1, HBA 5, HBD 2, PSA 75.72, QED 0.53
Compound (SMILES): C=C1CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: STWDLMHONRHMTF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 419.44, ALogP 4.26, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(OC4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CC1(C)CCNCC1Oc1cncc(-c2n[nH]c3ccc(-c4c(F)cccc4F)cc23)n1
InChIKey: KUFLSJFOFGKCHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.48, ALogP 4.73, HBA 5, HBD 2, PSA 75.72, QED 0.48
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-FQEVSTJZSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@@H]4CNCCC45CC5)n3)c2c1
InChIKey: FCGLYPSBPNFQRF-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.46, ALogP 4.49, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): Fc1cccnc1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1
InChIKey: NOJHQUZCNBPNPS-IBGZPJMESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 416.46, ALogP 3.74, HBA 6, HBD 2, PSA 88.61, QED 0.53
Compound (SMILES): Oc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UFXCEAJTAFSFJV-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 431.47, ALogP 4.05, HBA 6, HBD 3, PSA 95.95, QED 0.45
Compound (SMILES): NC(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: PXZVRKSGUYKVGK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 458.5, ALogP 3.45, HBA 6, HBD 3, PSA 118.81, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: CUEWSGPOORVNOX-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 493.56, ALogP 3.75, HBA 7, HBD 2, PSA 109.86, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3[nH]nc(-c4cncc(O[C@H]5CNCCC56CC6)n4)c3c2)c(F)c1
InChIKey: UZKVHHUKSZZZFF-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 508.58, ALogP 3.72, HBA 7, HBD 3, PSA 121.89, QED 0.36
Compound (SMILES): Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(N4CCCCC4)n3)c2c1
InChIKey: RUHYOXVTSYTTBT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.43, ALogP 4.96, HBA 4, HBD 1, PSA 57.7, QED 0.54
Compound (SMILES): NC1CCCN(c2cncc(-c3n[nH]c4ccc(-c5c(F)cccc5F)cc34)n2)C1
InChIKey: HWIDISMNBLRQNP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of full length recombinant Pim-3 (unknown origin) assessed as phosphorylation of biotinylated-BAD peptide at Serine 112 residue
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 406.44, ALogP 3.89, HBA 5, HBD 2, PSA 83.72, QED 0.54
Compound (SMILES): COC(=O)N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cc5[nH]c([C@@H]6C[C@H](C)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)nc5s4)s3)cc2)[nH]1)C(C)C
InChIKey: YCBGAHFPRWRCEG-VDNLBMKXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 829.06, ALogP 7.99, HBA 10, HBD 4, PSA 174.64, QED 0.1
Compound (SMILES): CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: JFAIQUNDRVEIFN-OHBRCZGKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 24.7 nM (pChEMBL 7.610000133514404)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.09
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-QQXSKIMKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IHPBZPYDPATSLB-WGOQTCKBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-JWGURIENSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCC1OC1CC1OC1CCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: IPBIYLHQBHMHCN-CJLVFECKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 508.7, ALogP 5.42, HBA 7, HBD 1, PSA 97.89, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: UIZGGLNYSWRCAR-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CC(C)C/C=C1\CC(CO)(COC(=O)CC(CC(C)C)CC(C)C)OC1=O
InChIKey: QVOXHUHSSXCOAL-UFWORHAWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 382.54, ALogP 4.28, HBA 5, HBD 1, PSA 72.83, QED 0.43
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCCCC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: NSAORZLENDLHHH-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 476.7, ALogP 6.66, HBA 5, HBD 1, PSA 72.83, QED 0.1
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C/CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-QLYXXIJNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCC#CC#CCCCCCCCC(=O)OCC1(CO)C/C(=C\CC(C)C)C(=O)O1
InChIKey: AJTSZCJSPWNPKP-YYADALCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 60.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 472.67, ALogP 5.89, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ALPHVNEASA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: VANSLOBMJZSUSD-ZHWZMQKBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 476.7, ALogP 6.99, HBA 5, HBD 1, PSA 72.83, QED 0.11
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1/CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-XYGWBWBKSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCC1CC1CC1CC1CCCCCCC/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O
InChIKey: SMOYJWUKHYTHIN-PCLIKHOPSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 504.75, ALogP 7.15, HBA 5, HBD 1, PSA 72.83, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1\CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-NJNXFGOHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 84.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCC/C=C1/CC(=O)OC1(CO)COC(=O)C(C)(C)C
InChIKey: GQLCVGQQDYKVCM-DAFNUICNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H] phorbol 12, 13-dibutylate from recombinant PKCalpha (unknown origin) in presence of nuclear membrane mimetic lipid mixture
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 480.73, ALogP 7.44, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RFILUVYKOZQZIU-GXTUSLNOSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/Cyclin A using fluoresceinyl-Ahx-Pro-Val-Lys-Arg-Arg-Leu-(3ClPhe)-Gly as substrate after 45 mins by fluorescence polarization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1040.29
Compound (SMILES): O=C(CCCc1ccccc1)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-GDLZYMKVSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): O=C(CCCc1ccccc1)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: BYFXZIUNDKEGTH-LJAQVGFWSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Displacement of [3H]-7-OH-DPAT from dopamine D3 receptor in rat olfactory tubercle by scintillation counting method
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.08, ALogP 6.85, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIKey: UVRHQIVWBOGHIJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced effect by FLIPR assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.47, ALogP 5.21, HBA 4, HBD 2, PSA 70.15, QED 0.58
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(F)cc1
InChIKey: VVPWLARQAKUWAS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.41, ALogP 3.52, HBA 4, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): N#Cc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: UJROZOSIFQXQMZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 359.43, ALogP 3.26, HBA 5, HBD 1, PSA 73.95, QED 0.76
Compound (SMILES): COC(=O)CCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1
InChIKey: SMENMHUXWSBEAT-IFPLKCGESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human beta-glucocerebrosidase at pH 7.0 by spectrophotometry
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 489.68, ALogP 3.55, HBA 9, HBD 3, PSA 117.81, QED 0.21
Compound (SMILES): OC[C@H]1O[C@@H]2N=C(SCCCCCCCCCCCCCCCCF)O[C@@H]2[C@@H](O)[C@@H]1O
InChIKey: CROBGKVKJCOLFO-BDHVOXNPSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Inhibition of human beta-glucocerebrosidase at pH 7.0 by spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 463.66, ALogP 4.34, HBA 7, HBD 3, PSA 91.51, QED 0.28
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc(Cl)c(Cl)c1
InChIKey: GMCVIBDVLCHMNN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.31, ALogP 4.69, HBA 4, HBD 1, PSA 50.16, QED 0.67
Compound (SMILES): Cc1ccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)nc1
InChIKey: XCTOSBRBVBUSSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 349.44, ALogP 3.09, HBA 5, HBD 1, PSA 63.05, QED 0.77
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2s1
InChIKey: XCCZHGCDEGWFPR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 390.51, ALogP 4.6, HBA 5, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1nc2ccccc2s1
InChIKey: UBNJLTYQDKLAMB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 391.5, ALogP 3.99, HBA 6, HBD 1, PSA 63.05, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1ccc[nH]1
InChIKey: BPAQFXCMGHLBBF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.4, ALogP 2.71, HBA 4, HBD 2, PSA 65.95, QED 0.76
Compound (SMILES): CSc1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: AYSIOQRTCLFLJW-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 369.49, ALogP 3.43, HBA 5, HBD 2, PSA 65.95, QED 0.65
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1
InChIKey: RYHVNQRCDTWLKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 401.49, ALogP 2.12, HBA 6, HBD 2, PSA 100.09, QED 0.66
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CCCC1)c1cc2ccccc2[nH]1
InChIKey: LDIAEHPRJRMEHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.46, ALogP 3.87, HBA 4, HBD 2, PSA 65.95, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2n1CCN1CC[C@H](O)C1)c1ccc(Cl)cc1
InChIKey: MTTFTOLSXOKFQE-INIZCTEOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 384.87, ALogP 3.01, HBA 5, HBD 2, PSA 70.39, QED 0.71
Compound (SMILES): O=C(Nc1nc2cccnc2n1CCN1CCCC1)c1ccc(Cl)cc1
InChIKey: COPRXHFVKPODSK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 369.86, ALogP 3.43, HBA 5, HBD 1, PSA 63.05, QED 0.75
Compound (SMILES): CS(=O)(=O)c1c[nH]c(C(=O)Nc2nc3cccnc3n2CCN2CCCC2)c1
InChIKey: AIQIQRHMEFDXQH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in COS7 cells after 60 mins IP1 assay
Measurement: EC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 402.48, ALogP 1.51, HBA 7, HBD 2, PSA 112.98, QED 0.65
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCOCC3)cc12
InChIKey: IDBCBZJZWOIXAJ-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): CC1(C)C=C(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: CKJGKUPSYYISLV-SANMLTNESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 458.49, ALogP 4.56, HBA 7, HBD 1, PSA 91.85, QED 0.57
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3=CCCOC3)cc12
InChIKey: IYTNNMPYEWDEHJ-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 430.44, ALogP 3.78, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCOCC3)cc12
InChIKey: GMSMNFLOLDTIQR-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(C3CCCOC3)cc12
InChIKey: UHBPCOMKMBAFLR-YKHFMZSMSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 432.46, ALogP 3.87, HBA 7, HBD 1, PSA 91.85, QED 0.62
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-RDPSFJRHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc([C@H]3CCCCO3)cc12
InChIKey: ZWAFXLPYYDEGCG-YKSBVNFPSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 432.46, ALogP 4.22, HBA 7, HBD 1, PSA 91.85, QED 0.61
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12
InChIKey: TWORUQGCJKLJAV-QHCPKHFHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 433.44, ALogP 2.81, HBA 8, HBD 1, PSA 95.09, QED 0.62
Compound (SMILES): CC1(C)CN(c2cc3c(cn2)Oc2ccc(-c4cccnc4F)cc2[C@@]32COC(N)=N2)CCO1
InChIKey: PVJJFNSNIZOVEV-VWLOTQADSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 461.5, ALogP 3.59, HBA 8, HBD 1, PSA 95.09, QED 0.58
Compound (SMILES): NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCC(F)(F)CC3)cc12
InChIKey: USDXESLWXNWPPR-DEOSSOPVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 467.45, ALogP 4.21, HBA 7, HBD 1, PSA 85.86, QED 0.57